Log file opened on Fri Dec 19 17:02:51 2014 Host: nid01339 pid: 8622 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.5 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_128_FMA FFT library: commercial-fftw-3.3-fma-sse2-avx Large file support: enabled RDTSCP usage: enabled Built on: Mon Mar 24 11:11:42 CET 2014 Built by: aoltu@hexagon-2 [CMAKE] Build OS/arch: Linux 2.6.32.59-0.7.1_1.0402.7200-cray_gem_s x86_64 Build CPU vendor: AuthenticAMD Build CPU brand: 6-Core AMD Opteron(tm) Processor 23 (D0) Build CPU family: 16 Model: 8 Stepping: 0 Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a C compiler: /opt/cray/xt-asyncpe/5.25/bin/cc GNU /opt/cray/xt-asyncpe/5.25/bin/cc: INFO: Compiling with CRAYPE_COMPILE_TARGET=native. C compiler flags: -mxop -mfma4 -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -Wno-unused-parameter -Wno-array-bounds -Wno-maybe-uninitialized -Wno-strict-overflow -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG :-) G R O M A C S (-: GROningen Mixture of Alchemy and Childrens' Stories :-) VERSION 4.6.5 (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. :-) mdrun_mpi (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md nsteps = 2500000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 5 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 1000 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 100 nstenergy = 1000 nstxtcout = 5000 init-t = 0 delta-t = 0.02 xtcprec = 1000 fourierspacing = 0.12 nkx = 80 nky = 80 nkz = 80 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = V-rescale bPrintNHChains = FALSE nsttcouple = 5 epc = Parrinello-Rahman epctype = Isotropic nstpcouple = 5 tau-p = 12 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 3.00000e-04, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 3.00000e-04, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 3.00000e-04} refcoord-scaling = All posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.2 nstcalclr = 0 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Shift vdw-modifier = None rvdw-switch = 0.9 rvdw = 1.2 epsilon-r = 2.5 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 107.979 4991.04 10494 ref-t: 320 320 320 tau-t: 1 1 1 anneal: No No No ann-npoints: 0 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 0 energygrp-flags[ 1]: 0 0 0 energygrp-flags[ 2]: 0 0 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 32 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.631 nm, Bond, atoms 46 47 multi-body bonded interactions: 0.996 nm, G96Angle, atoms 1547 1549 Minimum cell size due to bonded interactions: 1.096 nm User supplied maximum distance required for P-LINCS: 1.200 nm Guess for relative PME load: 0.88 Using 0 separate PME nodes, as guessed by mdrun Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 32 cells with a minimum initial size of 1.500 nm The maximum allowed number of cells is: X 6 Y 6 Z 6 Domain decomposition grid 4 x 4 x 2, separate PME nodes 0 PME domain decomposition: 4 x 8 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: AuthenticAMD Brand: AMD Opteron(TM) Processor 6276 Family: 21 Model: 1 Stepping: 2 Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop Acceleration most likely to fit this hardware: AVX_128_FMA Acceleration selected at GROMACS compile time: AVX_128_FMA Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Removing pbc first time Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 3034 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 12 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 1589 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 2.25 nm Y 2.25 nm Z 4.50 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm atoms separated by up to 5 constraints (-rcon) 2.250 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.53 Y 0.53 Z 0.27 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 3D domain decomposition grid 4 x 4 x 2, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 6210 Atoms Charge group distribution at step 0: 92 88 106 87 107 90 92 81 113 123 150 136 152 131 127 128 104 76 126 91 133 105 71 76 116 59 104 62 93 77 77 39 Grid: 4 x 4 x 6 cells Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.27e-04 Initial temperature: 318.23 K Started mdrun on node 0 Fri Dec 19 17:02:52 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.08030e+02 1.09163e+03 3.60914e+00 4.26905e+00 -3.71961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43071e+03 -2.87359e+03 -4.21928e+04 2.06667e+04 -2.15261e+04 Temperature Pressure (bar) Constr. rmsd 3.18813e+02 -3.74314e+02 1.41042e-04 DD step 4 load imb.: force 107.2% DD step 999 load imb.: force 38.8% Step Time Lambda 1000 20.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39327e+03 7.00226e+03 1.44980e+01 1.29983e+00 -4.92395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.65345e+04 -1.14130e+04 -6.67758e+04 2.11629e+04 -4.56129e+04 Temperature Pressure (bar) Constr. rmsd 3.26466e+02 -2.85760e+01 1.96215e-04 DD step 1999 load imb.: force 35.6% Step Time Lambda 2000 40.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40827e+03 7.17988e+03 2.08686e+01 2.75762e+00 -5.10490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.69051e+04 -1.17074e+04 -6.90497e+04 2.07179e+04 -4.83318e+04 Temperature Pressure (bar) Constr. rmsd 3.19602e+02 -1.00790e+02 1.90322e-04 DD step 2999 load imb.: force 45.0% Step Time Lambda 3000 60.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23219e+03 6.99207e+03 1.52937e+01 1.34289e+00 -5.16833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.68898e+04 -1.16073e+04 -6.99396e+04 2.06202e+04 -4.93194e+04 Temperature Pressure (bar) Constr. rmsd 3.18094e+02 -1.82314e+01 1.94946e-04 DD step 3999 load imb.: force 48.0% Step Time Lambda 4000 80.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45686e+03 6.73233e+03 3.17604e+01 3.62959e+00 -5.23974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73388e+04 -1.17973e+04 -7.13089e+04 2.11456e+04 -5.01633e+04 Temperature Pressure (bar) Constr. rmsd 3.26200e+02 1.02650e+02 2.03274e-04 DD step 4999 load imb.: force 45.4% Step Time Lambda 5000 100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41724e+03 6.95509e+03 2.85148e+01 3.72677e+00 -5.28125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.69630e+04 -1.17413e+04 -7.11122e+04 2.07499e+04 -5.03623e+04 Temperature Pressure (bar) Constr. rmsd 3.20095e+02 6.76231e+01 2.01407e-04 DD step 5999 load imb.: force 55.0% Step Time Lambda 6000 120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26982e+03 6.87398e+03 2.09664e+01 1.88300e+00 -5.30740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.68793e+04 -1.16862e+04 -7.14729e+04 2.03199e+04 -5.11529e+04 Temperature Pressure (bar) Constr. rmsd 3.13463e+02 -1.61112e+01 2.01366e-04 DD step 6999 load imb.: force 55.5% Step Time Lambda 7000 140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43333e+03 6.89017e+03 3.66156e+01 2.68134e-01 -5.37839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.70959e+04 -1.17532e+04 -7.22727e+04 2.06942e+04 -5.15784e+04 Temperature Pressure (bar) Constr. rmsd 3.19237e+02 2.77149e+01 2.08359e-04 DD step 7999 load imb.: force 39.5% Step Time Lambda 8000 160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52624e+03 7.12182e+03 1.39482e+01 7.52249e+00 -5.40846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74682e+04 -1.20083e+04 -7.28915e+04 2.06194e+04 -5.22721e+04 Temperature Pressure (bar) Constr. rmsd 3.18082e+02 -3.89499e+01 2.08186e-04 DD step 8999 load imb.: force 42.2% Step Time Lambda 9000 180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49546e+03 6.98707e+03 2.84494e+01 1.16472e+00 -5.38683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73143e+04 -1.18310e+04 -7.25014e+04 2.11173e+04 -5.13841e+04 Temperature Pressure (bar) Constr. rmsd 3.25764e+02 5.25520e+01 1.92378e-04 DD step 9999 load imb.: force 38.9% Step Time Lambda 10000 200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35865e+03 6.86334e+03 1.69145e+01 1.76593e+00 -5.45305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76175e+04 -1.18147e+04 -7.37221e+04 2.06239e+04 -5.30981e+04 Temperature Pressure (bar) Constr. rmsd 3.18152e+02 2.64489e+00 2.08967e-04 DD step 10999 load imb.: force 44.7% Step Time Lambda 11000 220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72121e+03 6.77664e+03 2.12336e+01 3.90442e+00 -5.42716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73517e+04 -1.18919e+04 -7.29922e+04 2.02440e+04 -5.27482e+04 Temperature Pressure (bar) Constr. rmsd 3.12292e+02 -2.73682e+01 1.83547e-04 DD step 11999 load imb.: force 44.6% Step Time Lambda 12000 240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44889e+03 6.70352e+03 2.63113e+01 1.98322e+00 -5.49689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76770e+04 -1.19103e+04 -7.43755e+04 2.07486e+04 -5.36268e+04 Temperature Pressure (bar) Constr. rmsd 3.20076e+02 -2.34450e+01 1.86567e-04 DD step 12999 load imb.: force 43.7% Step Time Lambda 13000 260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54409e+03 7.06343e+03 4.12172e+01 2.89574e+00 -5.50666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75641e+04 -1.19329e+04 -7.39119e+04 2.08584e+04 -5.30536e+04 Temperature Pressure (bar) Constr. rmsd 3.21769e+02 -3.67827e+01 2.20607e-04 DD step 13999 load imb.: force 39.9% Step Time Lambda 14000 280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40224e+03 6.91765e+03 2.56279e+01 2.02826e+00 -5.52887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.72516e+04 -1.18009e+04 -7.39936e+04 2.07721e+04 -5.32215e+04 Temperature Pressure (bar) Constr. rmsd 3.20437e+02 1.23201e+01 2.08470e-04 DD step 14999 load imb.: force 37.3% Step Time Lambda 15000 300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48728e+03 7.12152e+03 2.12278e+01 8.76083e+00 -5.51338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75351e+04 -1.21159e+04 -7.41460e+04 2.03615e+04 -5.37845e+04 Temperature Pressure (bar) Constr. rmsd 3.14103e+02 -7.55199e+01 1.93634e-04 DD step 15999 load imb.: force 36.8% Step Time Lambda 16000 320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17664e+03 7.04980e+03 1.27443e+01 6.17000e-01 -5.53853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.72163e+04 -1.18283e+04 -7.41900e+04 2.06069e+04 -5.35831e+04 Temperature Pressure (bar) Constr. rmsd 3.17890e+02 -8.56119e+01 2.02064e-04 DD step 16999 load imb.: force 42.8% Step Time Lambda 17000 340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40436e+03 6.87403e+03 1.09947e+01 2.93096e+00 -5.52436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73759e+04 -1.18638e+04 -7.41910e+04 2.05393e+04 -5.36518e+04 Temperature Pressure (bar) Constr. rmsd 3.16846e+02 3.95682e+01 1.95481e-04 DD step 17999 load imb.: force 39.6% Step Time Lambda 18000 360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39698e+03 7.07352e+03 3.26013e+01 1.88293e+00 -5.50624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78658e+04 -1.20881e+04 -7.45113e+04 2.10235e+04 -5.34878e+04 Temperature Pressure (bar) Constr. rmsd 3.24316e+02 1.48139e+02 2.07867e-04 DD step 18999 load imb.: force 41.6% Step Time Lambda 19000 380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25517e+03 6.73608e+03 1.69169e+01 1.73948e+00 -5.54409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74728e+04 -1.17572e+04 -7.46610e+04 2.06017e+04 -5.40593e+04 Temperature Pressure (bar) Constr. rmsd 3.17809e+02 -4.37326e+01 1.92162e-04 DD step 19999 load imb.: force 49.9% Step Time Lambda 20000 400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36657e+03 6.92192e+03 1.36254e+01 3.13941e+00 -5.52324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73922e+04 -1.19094e+04 -7.42287e+04 2.05865e+04 -5.36422e+04 Temperature Pressure (bar) Constr. rmsd 3.17575e+02 -1.04906e+02 1.95219e-04 DD step 20999 load imb.: force 41.4% Step Time Lambda 21000 420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39780e+03 6.81356e+03 3.18823e+01 1.20823e+00 -5.56538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76405e+04 -1.19151e+04 -7.49649e+04 2.08004e+04 -5.41645e+04 Temperature Pressure (bar) Constr. rmsd 3.20874e+02 2.13522e+01 1.93270e-04 DD step 21999 load imb.: force 40.0% Step Time Lambda 22000 440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33791e+03 6.81306e+03 1.77912e+01 4.84908e+00 -5.58966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73252e+04 -1.18325e+04 -7.48808e+04 2.08417e+04 -5.40391e+04 Temperature Pressure (bar) Constr. rmsd 3.21511e+02 3.27857e+01 2.02826e-04 DD step 22999 load imb.: force 45.1% Step Time Lambda 23000 460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46129e+03 6.92341e+03 1.44729e+01 4.06600e+00 -5.56598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76209e+04 -1.19425e+04 -7.48199e+04 2.06329e+04 -5.41871e+04 Temperature Pressure (bar) Constr. rmsd 3.18291e+02 3.33752e+01 1.86081e-04 DD step 23999 load imb.: force 40.3% Step Time Lambda 24000 480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43053e+03 7.23036e+03 1.54397e+01 6.46879e+00 -5.58205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80777e+04 -1.20795e+04 -7.52949e+04 2.05903e+04 -5.47045e+04 Temperature Pressure (bar) Constr. rmsd 3.17634e+02 1.09932e+02 2.02511e-04 DD step 24999 load imb.: force 40.6% Step Time Lambda 25000 500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28220e+03 6.98675e+03 2.11814e+01 2.78358e+00 -5.59078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77387e+04 -1.18584e+04 -7.52119e+04 2.04324e+04 -5.47795e+04 Temperature Pressure (bar) Constr. rmsd 3.15197e+02 1.08899e+01 1.88741e-04 DD step 25999 load imb.: force 45.3% Step Time Lambda 26000 520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35706e+03 7.10266e+03 1.14390e+01 3.23314e+00 -5.57303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81680e+04 -1.20286e+04 -7.54525e+04 2.05270e+04 -5.49255e+04 Temperature Pressure (bar) Constr. rmsd 3.16657e+02 -1.87647e+01 2.01729e-04 DD step 26999 load imb.: force 52.5% Step Time Lambda 27000 540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46097e+03 6.84684e+03 3.69885e+01 3.96971e+00 -5.59820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78319e+04 -1.19526e+04 -7.54178e+04 2.10176e+04 -5.44002e+04 Temperature Pressure (bar) Constr. rmsd 3.24225e+02 5.59584e+01 1.89306e-04 DD step 27999 load imb.: force 45.9% Step Time Lambda 28000 560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61960e+03 6.92292e+03 1.54191e+01 7.60992e+00 -5.63167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77741e+04 -1.20170e+04 -7.55422e+04 2.06814e+04 -5.48608e+04 Temperature Pressure (bar) Constr. rmsd 3.19039e+02 -9.21453e+01 2.01590e-04 DD step 28999 load imb.: force 50.1% Step Time Lambda 29000 580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34942e+03 6.93359e+03 1.35279e+01 7.05655e+00 -5.61043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74690e+04 -1.19428e+04 -7.52125e+04 2.07742e+04 -5.44383e+04 Temperature Pressure (bar) Constr. rmsd 3.20471e+02 -6.66838e+01 1.97268e-04 DD step 29999 load imb.: force 45.3% Step Time Lambda 30000 600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44692e+03 6.79991e+03 3.55065e+01 3.47400e-01 -5.60029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80475e+04 -1.20691e+04 -7.58368e+04 2.08434e+04 -5.49934e+04 Temperature Pressure (bar) Constr. rmsd 3.21538e+02 5.41642e+01 1.96157e-04 DD step 30999 load imb.: force 50.3% Step Time Lambda 31000 620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48346e+03 6.96998e+03 1.45087e+01 4.15359e+00 -5.61077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78082e+04 -1.20126e+04 -7.54564e+04 2.04969e+04 -5.49595e+04 Temperature Pressure (bar) Constr. rmsd 3.16193e+02 2.13576e+02 1.97677e-04 DD step 31999 load imb.: force 53.8% Step Time Lambda 32000 640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52726e+03 6.83550e+03 2.07911e+01 3.31672e+00 -5.64648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73234e+04 -1.19033e+04 -7.53046e+04 2.09325e+04 -5.43721e+04 Temperature Pressure (bar) Constr. rmsd 3.22912e+02 -1.49898e+01 1.86029e-04 DD step 32999 load imb.: force 55.0% Step Time Lambda 33000 660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41837e+03 7.11114e+03 2.93619e+01 1.64053e+00 -5.57652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82924e+04 -1.20723e+04 -7.55694e+04 2.08894e+04 -5.46800e+04 Temperature Pressure (bar) Constr. rmsd 3.22248e+02 -2.16210e+01 2.00461e-04 DD step 33999 load imb.: force 44.6% Step Time Lambda 34000 680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38960e+03 6.95031e+03 2.41477e+01 7.47318e-01 -5.68129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80053e+04 -1.19515e+04 -7.64049e+04 2.09713e+04 -5.54336e+04 Temperature Pressure (bar) Constr. rmsd 3.23511e+02 -1.65059e+02 2.11887e-04 DD step 34999 load imb.: force 36.3% Step Time Lambda 35000 700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10752e+03 6.87260e+03 2.07923e+01 3.04202e+00 -5.66789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74495e+04 -1.17604e+04 -7.58849e+04 2.05786e+04 -5.53063e+04 Temperature Pressure (bar) Constr. rmsd 3.17452e+02 4.70935e+01 1.93145e-04 DD step 35999 load imb.: force 38.8% Step Time Lambda 36000 720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28018e+03 7.08087e+03 2.87308e+01 2.23050e+00 -5.57670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82600e+04 -1.20240e+04 -7.56590e+04 2.04953e+04 -5.51637e+04 Temperature Pressure (bar) Constr. rmsd 3.16168e+02 5.55277e+01 1.88801e-04 DD step 36999 load imb.: force 40.2% Step Time Lambda 37000 740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42143e+03 6.79518e+03 6.93429e+00 6.62022e-01 -5.67866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74926e+04 -1.18678e+04 -7.59229e+04 2.09730e+04 -5.49499e+04 Temperature Pressure (bar) Constr. rmsd 3.23537e+02 8.40985e+00 1.95366e-04 DD step 37999 load imb.: force 46.3% Step Time Lambda 38000 760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46702e+03 6.80463e+03 1.49762e+01 6.35668e+00 -5.66654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78218e+04 -1.19275e+04 -7.61218e+04 2.08618e+04 -5.52600e+04 Temperature Pressure (bar) Constr. rmsd 3.21821e+02 -4.07162e+01 1.88856e-04 DD step 38999 load imb.: force 47.6% Step Time Lambda 39000 780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31510e+03 6.85767e+03 1.99163e+01 7.30561e+00 -5.66064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73573e+04 -1.18661e+04 -7.56298e+04 2.10260e+04 -5.46039e+04 Temperature Pressure (bar) Constr. rmsd 3.24354e+02 2.83623e+01 1.86072e-04 DD step 39999 load imb.: force 39.1% Step Time Lambda 40000 800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45967e+03 6.89725e+03 1.58451e+01 3.91097e+00 -5.65352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77575e+04 -1.20207e+04 -7.59367e+04 2.07606e+04 -5.51761e+04 Temperature Pressure (bar) Constr. rmsd 3.20261e+02 -2.63874e+01 1.94008e-04 DD step 40999 load imb.: force 39.6% Step Time Lambda 41000 820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39590e+03 6.77359e+03 9.15202e+00 2.04825e+00 -5.63802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79407e+04 -1.20710e+04 -7.62113e+04 2.13465e+04 -5.48648e+04 Temperature Pressure (bar) Constr. rmsd 3.29298e+02 6.66831e+01 2.09763e-04 DD step 41999 load imb.: force 43.6% Step Time Lambda 42000 840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52314e+03 6.80863e+03 2.71190e+01 2.95713e+00 -5.70931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74373e+04 -1.19564e+04 -7.61250e+04 2.04802e+04 -5.56448e+04 Temperature Pressure (bar) Constr. rmsd 3.15935e+02 1.63059e+01 1.97952e-04 DD step 42999 load imb.: force 43.7% Step Time Lambda 43000 860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55213e+03 6.81769e+03 2.85936e+01 3.32220e+00 -5.68689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79951e+04 -1.20466e+04 -7.65089e+04 2.05489e+04 -5.59600e+04 Temperature Pressure (bar) Constr. rmsd 3.16994e+02 7.92226e+01 1.94231e-04 DD step 43999 load imb.: force 54.4% Step Time Lambda 44000 880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39211e+03 6.99821e+03 1.65728e+01 3.21873e+00 -5.75850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77777e+04 -1.20411e+04 -7.69936e+04 2.08140e+04 -5.61797e+04 Temperature Pressure (bar) Constr. rmsd 3.21084e+02 -1.34088e+01 2.04490e-04 DD step 44999 load imb.: force 48.6% Step Time Lambda 45000 900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40039e+03 6.74074e+03 1.68534e+01 1.20166e+00 -5.71640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79140e+04 -1.19958e+04 -7.69146e+04 2.09300e+04 -5.59846e+04 Temperature Pressure (bar) Constr. rmsd 3.22873e+02 6.68822e+01 1.79386e-04 DD step 45999 load imb.: force 46.0% Step Time Lambda 46000 920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40475e+03 6.84132e+03 1.53535e+01 3.05445e+00 -5.65208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75586e+04 -1.18236e+04 -7.56385e+04 2.06507e+04 -5.49878e+04 Temperature Pressure (bar) Constr. rmsd 3.18565e+02 -1.41632e+02 1.88986e-04 DD step 46999 load imb.: force 52.5% Step Time Lambda 47000 940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21063e+03 6.85049e+03 1.60644e+01 3.62575e+00 -5.72523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80920e+04 -1.19425e+04 -7.72061e+04 2.06731e+04 -5.65330e+04 Temperature Pressure (bar) Constr. rmsd 3.18911e+02 -4.38597e+00 1.84060e-04 DD step 47999 load imb.: force 46.9% Step Time Lambda 48000 960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33931e+03 6.90699e+03 2.23445e+01 3.15968e+00 -5.70616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82511e+04 -1.20132e+04 -7.70541e+04 2.05475e+04 -5.65065e+04 Temperature Pressure (bar) Constr. rmsd 3.16974e+02 1.19632e+01 1.90815e-04 DD step 48999 load imb.: force 51.9% Step Time Lambda 49000 980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54025e+03 6.80574e+03 1.44668e+01 1.26890e+00 -5.70974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79029e+04 -1.20307e+04 -7.66692e+04 2.11629e+04 -5.55063e+04 Temperature Pressure (bar) Constr. rmsd 3.26467e+02 3.93868e+01 1.81058e-04 DD step 49999 load imb.: force 47.3% Step Time Lambda 50000 1000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27397e+03 6.91516e+03 1.66304e+01 3.16375e+00 -5.70932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82843e+04 -1.19972e+04 -7.71657e+04 2.07555e+04 -5.64102e+04 Temperature Pressure (bar) Constr. rmsd 3.20182e+02 -7.95945e+01 1.89880e-04 DD step 50999 load imb.: force 48.5% Step Time Lambda 51000 1020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51899e+03 6.76012e+03 2.38465e+01 2.73408e+00 -5.68525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77394e+04 -1.20089e+04 -7.62951e+04 2.10417e+04 -5.52534e+04 Temperature Pressure (bar) Constr. rmsd 3.24597e+02 7.82025e+01 1.92431e-04 DD step 51999 load imb.: force 45.8% Step Time Lambda 52000 1040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41617e+03 7.08393e+03 7.89734e+00 3.04184e+00 -5.68609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83854e+04 -1.21328e+04 -7.68681e+04 2.07286e+04 -5.61395e+04 Temperature Pressure (bar) Constr. rmsd 3.19766e+02 -4.39127e+01 2.02773e-04 DD step 52999 load imb.: force 51.2% Step Time Lambda 53000 1060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36152e+03 6.92039e+03 1.23885e+01 9.12052e-01 -5.70759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79217e+04 -1.20963e+04 -7.67986e+04 2.05406e+04 -5.62580e+04 Temperature Pressure (bar) Constr. rmsd 3.16867e+02 7.24431e+01 1.93502e-04 DD step 53999 load imb.: force 46.4% Step Time Lambda 54000 1080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55407e+03 6.76944e+03 2.62480e+01 1.32177e+00 -5.68554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81754e+04 -1.20952e+04 -7.67749e+04 2.02150e+04 -5.65599e+04 Temperature Pressure (bar) Constr. rmsd 3.11843e+02 4.95490e+01 1.79856e-04 DD step 54999 load imb.: force 47.5% Step Time Lambda 55000 1100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34823e+03 6.89285e+03 4.34170e+01 1.44601e+00 -5.68526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74907e+04 -1.20545e+04 -7.61118e+04 2.10292e+04 -5.50826e+04 Temperature Pressure (bar) Constr. rmsd 3.24405e+02 -5.03070e+01 2.01767e-04 DD step 55999 load imb.: force 45.7% Step Time Lambda 56000 1120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48568e+03 6.86034e+03 1.68379e+01 2.19238e+00 -5.70359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.72391e+04 -1.20369e+04 -7.59469e+04 2.11078e+04 -5.48391e+04 Temperature Pressure (bar) Constr. rmsd 3.25617e+02 -6.78936e+01 2.02762e-04 DD step 56999 load imb.: force 46.8% Step Time Lambda 57000 1140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45690e+03 6.82088e+03 3.29180e+01 4.68173e-01 -5.65383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82144e+04 -1.21385e+04 -7.65801e+04 2.06560e+04 -5.59241e+04 Temperature Pressure (bar) Constr. rmsd 3.18647e+02 -7.89063e+01 1.91952e-04 DD step 57999 load imb.: force 45.8% Step Time Lambda 58000 1160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60535e+03 6.88532e+03 1.59383e+01 1.30143e+00 -5.70563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80990e+04 -1.20718e+04 -7.67192e+04 2.10129e+04 -5.57063e+04 Temperature Pressure (bar) Constr. rmsd 3.24152e+02 1.07329e+02 2.00018e-04 DD step 58999 load imb.: force 41.7% Step Time Lambda 59000 1180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22614e+03 6.82418e+03 2.60450e+01 1.46054e+00 -5.66409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77742e+04 -1.19812e+04 -7.63184e+04 2.02604e+04 -5.60580e+04 Temperature Pressure (bar) Constr. rmsd 3.12545e+02 3.43240e+01 2.02232e-04 DD step 59999 load imb.: force 40.6% Step Time Lambda 60000 1200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49320e+03 6.87019e+03 2.98503e+01 2.55429e+00 -5.69428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79838e+04 -1.19407e+04 -7.64714e+04 2.09392e+04 -5.55322e+04 Temperature Pressure (bar) Constr. rmsd 3.23016e+02 4.88298e+01 1.92617e-04 DD step 60999 load imb.: force 53.7% Step Time Lambda 61000 1220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40966e+03 7.07227e+03 3.23034e+01 4.74430e+00 -5.68848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83951e+04 -1.21524e+04 -7.69134e+04 2.06610e+04 -5.62524e+04 Temperature Pressure (bar) Constr. rmsd 3.18724e+02 -9.78507e+00 1.86496e-04 DD step 61999 load imb.: force 56.6% Step Time Lambda 62000 1240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41788e+03 6.99257e+03 2.88453e+01 2.41593e+00 -5.69123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77187e+04 -1.18998e+04 -7.60892e+04 2.08240e+04 -5.52652e+04 Temperature Pressure (bar) Constr. rmsd 3.21239e+02 -5.52283e+01 2.02314e-04 DD step 62999 load imb.: force 47.8% Step Time Lambda 63000 1260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51639e+03 7.04091e+03 1.40326e+01 1.20464e+00 -5.67044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83421e+04 -1.22022e+04 -7.66762e+04 2.10108e+04 -5.56654e+04 Temperature Pressure (bar) Constr. rmsd 3.24121e+02 5.09305e+01 1.89381e-04 DD step 63999 load imb.: force 56.5% Step Time Lambda 64000 1280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43142e+03 6.89909e+03 2.05129e+01 7.54977e+00 -5.68485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79293e+04 -1.18548e+04 -7.62741e+04 2.06074e+04 -5.56667e+04 Temperature Pressure (bar) Constr. rmsd 3.17897e+02 2.14205e+01 1.77901e-04 DD step 64999 load imb.: force 47.9% Step Time Lambda 65000 1300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29652e+03 6.74505e+03 1.75618e+01 1.37882e+00 -5.71184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78020e+04 -1.19209e+04 -7.67808e+04 2.08179e+04 -5.59629e+04 Temperature Pressure (bar) Constr. rmsd 3.21144e+02 -9.10535e+01 2.01482e-04 DD step 65999 load imb.: force 52.0% Step Time Lambda 66000 1320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37120e+03 6.91717e+03 1.99649e+01 1.52000e+00 -5.69264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76853e+04 -1.19057e+04 -7.62076e+04 2.08027e+04 -5.54049e+04 Temperature Pressure (bar) Constr. rmsd 3.20910e+02 -1.11574e+01 2.04503e-04 DD step 66999 load imb.: force 46.5% Step Time Lambda 67000 1340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38360e+03 6.99872e+03 1.39910e+01 2.65514e+00 -5.66460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83274e+04 -1.21109e+04 -7.66854e+04 2.05414e+04 -5.61439e+04 Temperature Pressure (bar) Constr. rmsd 3.16879e+02 -5.32300e+01 1.85311e-04 DD step 67999 load imb.: force 56.0% Step Time Lambda 68000 1360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42779e+03 6.88656e+03 1.47383e+01 1.43604e+00 -5.72612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76650e+04 -1.20041e+04 -7.65997e+04 2.06707e+04 -5.59289e+04 Temperature Pressure (bar) Constr. rmsd 3.18874e+02 4.68396e+01 1.90442e-04 DD step 68999 load imb.: force 50.3% Step Time Lambda 69000 1380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43412e+03 6.76280e+03 2.27809e+01 5.24232e+00 -5.67719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75781e+04 -1.17974e+04 -7.59225e+04 2.08214e+04 -5.51011e+04 Temperature Pressure (bar) Constr. rmsd 3.21199e+02 -3.43073e+01 1.93585e-04 DD step 69999 load imb.: force 47.5% Step Time Lambda 70000 1400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21085e+03 6.81103e+03 3.68823e+01 6.60669e+00 -5.67656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80103e+04 -1.19022e+04 -7.66127e+04 2.04755e+04 -5.61373e+04 Temperature Pressure (bar) Constr. rmsd 3.15862e+02 -3.35028e+01 1.97493e-04 DD step 70999 load imb.: force 48.8% Step Time Lambda 71000 1420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27650e+03 6.97486e+03 1.64248e+01 1.70122e+00 -5.69072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79230e+04 -1.20049e+04 -7.65655e+04 2.03417e+04 -5.62238e+04 Temperature Pressure (bar) Constr. rmsd 3.13799e+02 -8.54274e+01 2.01788e-04 DD step 71999 load imb.: force 49.4% Step Time Lambda 72000 1440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43074e+03 7.06289e+03 1.58003e+01 7.23053e+00 -5.69277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80331e+04 -1.20511e+04 -7.64952e+04 2.08234e+04 -5.56719e+04 Temperature Pressure (bar) Constr. rmsd 3.21229e+02 -1.16937e+02 2.12897e-04 DD step 72999 load imb.: force 49.0% Step Time Lambda 73000 1460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36214e+03 6.84851e+03 1.63697e+01 3.11406e+00 -5.65741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76513e+04 -1.19591e+04 -7.59543e+04 2.07636e+04 -5.51907e+04 Temperature Pressure (bar) Constr. rmsd 3.20307e+02 -3.18503e+01 2.03314e-04 DD step 73999 load imb.: force 46.4% Step Time Lambda 74000 1480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36862e+03 6.93991e+03 8.95321e+00 3.98853e+00 -5.68515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80380e+04 -1.19569e+04 -7.65250e+04 2.08822e+04 -5.56428e+04 Temperature Pressure (bar) Constr. rmsd 3.22137e+02 -1.15757e+01 2.03373e-04 DD step 74999 load imb.: force 46.0% Step Time Lambda 75000 1500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67963e+03 6.85987e+03 1.38521e+01 3.89042e+00 -5.73586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79532e+04 -1.20530e+04 -7.68075e+04 2.07035e+04 -5.61040e+04 Temperature Pressure (bar) Constr. rmsd 3.19379e+02 -4.64684e+01 1.93982e-04 DD step 75999 load imb.: force 45.5% Step Time Lambda 76000 1520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52555e+03 6.81856e+03 4.26001e+01 3.96920e+00 -5.69199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81250e+04 -1.20422e+04 -7.66964e+04 2.04667e+04 -5.62297e+04 Temperature Pressure (bar) Constr. rmsd 3.15727e+02 -5.35700e+01 1.80005e-04 DD step 76999 load imb.: force 40.3% Step Time Lambda 77000 1540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56257e+03 7.08890e+03 1.57412e+01 1.94540e+00 -5.73934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79484e+04 -1.21177e+04 -7.67903e+04 2.06865e+04 -5.61038e+04 Temperature Pressure (bar) Constr. rmsd 3.19118e+02 -5.12202e+01 1.96504e-04 DD step 77999 load imb.: force 53.3% Step Time Lambda 78000 1560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.77455e+03 6.89070e+03 2.70183e+01 1.38354e+00 -5.72359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80589e+04 -1.20699e+04 -7.66710e+04 2.06610e+04 -5.60100e+04 Temperature Pressure (bar) Constr. rmsd 3.18725e+02 -2.41074e+00 1.94289e-04 DD step 78999 load imb.: force 53.3% Step Time Lambda 79000 1580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20011e+03 6.80366e+03 2.74651e+01 2.94097e+00 -5.66815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76817e+04 -1.18135e+04 -7.61424e+04 2.07947e+04 -5.53477e+04 Temperature Pressure (bar) Constr. rmsd 3.20787e+02 -9.00733e+01 1.96509e-04 DD step 79999 load imb.: force 50.6% Step Time Lambda 80000 1600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47014e+03 6.84378e+03 1.80712e+01 4.24454e+00 -5.65736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77604e+04 -1.20269e+04 -7.60247e+04 2.06686e+04 -5.53561e+04 Temperature Pressure (bar) Constr. rmsd 3.18841e+02 5.72880e+01 1.95359e-04 DD step 80999 load imb.: force 46.6% Step Time Lambda 81000 1620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44814e+03 6.92128e+03 1.54244e+01 3.20823e+00 -5.65520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78545e+04 -1.20020e+04 -7.60206e+04 2.05549e+04 -5.54656e+04 Temperature Pressure (bar) Constr. rmsd 3.17088e+02 2.32588e+01 1.85157e-04 DD step 81999 load imb.: force 59.3% Step Time Lambda 82000 1640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23746e+03 6.99537e+03 2.08863e+01 4.24640e+00 -5.69719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75848e+04 -1.18683e+04 -7.61670e+04 2.10330e+04 -5.51340e+04 Temperature Pressure (bar) Constr. rmsd 3.24463e+02 6.98132e-01 2.06143e-04 DD step 82999 load imb.: force 60.2% Step Time Lambda 83000 1660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59702e+03 6.90510e+03 3.09323e+01 5.54403e+00 -5.70365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79824e+04 -1.20990e+04 -7.65793e+04 2.09471e+04 -5.56322e+04 Temperature Pressure (bar) Constr. rmsd 3.23137e+02 -8.07215e+01 2.22174e-04 DD step 83999 load imb.: force 53.6% Step Time Lambda 84000 1680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36315e+03 6.84261e+03 2.48327e+01 4.21518e+00 -5.67053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75449e+04 -1.18786e+04 -7.58940e+04 2.11421e+04 -5.47519e+04 Temperature Pressure (bar) Constr. rmsd 3.26146e+02 8.33465e+00 2.08464e-04 DD step 84999 load imb.: force 51.5% Step Time Lambda 85000 1700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66377e+03 6.81872e+03 2.06140e+01 1.99431e+00 -5.71638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78411e+04 -1.20916e+04 -7.65914e+04 2.03856e+04 -5.62058e+04 Temperature Pressure (bar) Constr. rmsd 3.14475e+02 -7.94700e+01 1.87815e-04 DD step 85999 load imb.: force 57.0% Step Time Lambda 86000 1720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55606e+03 6.88184e+03 9.37451e+00 8.61860e-01 -5.71125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78201e+04 -1.21014e+04 -7.65859e+04 2.07620e+04 -5.58240e+04 Temperature Pressure (bar) Constr. rmsd 3.20282e+02 -6.19403e+01 2.05233e-04 DD step 86999 load imb.: force 49.4% Step Time Lambda 87000 1740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31595e+03 6.92692e+03 2.11057e+01 1.88890e+00 -5.67025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80981e+04 -1.19791e+04 -7.65139e+04 2.09418e+04 -5.55721e+04 Temperature Pressure (bar) Constr. rmsd 3.23055e+02 -1.67700e+01 1.99300e-04 DD step 87999 load imb.: force 54.1% Step Time Lambda 88000 1760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57445e+03 6.86505e+03 1.92798e+01 2.52551e+00 -5.72516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80976e+04 -1.21745e+04 -7.70624e+04 2.08617e+04 -5.62007e+04 Temperature Pressure (bar) Constr. rmsd 3.21821e+02 1.14962e+01 1.81509e-04 DD step 88999 load imb.: force 54.3% Step Time Lambda 89000 1780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26543e+03 6.84741e+03 2.10720e+01 1.90699e+00 -5.67448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80843e+04 -1.19164e+04 -7.66097e+04 2.10696e+04 -5.55401e+04 Temperature Pressure (bar) Constr. rmsd 3.25027e+02 -2.98332e+01 2.07083e-04 DD step 89999 load imb.: force 53.5% Step Time Lambda 90000 1800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56662e+03 7.01505e+03 2.55114e+01 1.00560e+01 -5.70999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84424e+04 -1.22333e+04 -7.71583e+04 2.07973e+04 -5.63610e+04 Temperature Pressure (bar) Constr. rmsd 3.20827e+02 -6.41660e+01 2.00848e-04 DD step 90999 load imb.: force 53.2% Step Time Lambda 91000 1820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21249e+03 6.90856e+03 1.22341e+01 5.14213e+00 -5.72464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78157e+04 -1.18791e+04 -7.68028e+04 2.06214e+04 -5.61813e+04 Temperature Pressure (bar) Constr. rmsd 3.18114e+02 -7.59513e+01 1.85250e-04 DD step 91999 load imb.: force 47.4% Step Time Lambda 92000 1840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49302e+03 7.00000e+03 2.44212e+01 2.63950e+00 -5.71646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78331e+04 -1.20114e+04 -7.64890e+04 2.12199e+04 -5.52691e+04 Temperature Pressure (bar) Constr. rmsd 3.27346e+02 1.07001e+02 1.80562e-04 DD step 92999 load imb.: force 57.6% Step Time Lambda 93000 1860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52437e+03 6.97761e+03 2.17976e+01 4.69005e+00 -5.69112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83640e+04 -1.20894e+04 -7.68361e+04 2.09443e+04 -5.58919e+04 Temperature Pressure (bar) Constr. rmsd 3.23094e+02 -2.11987e+01 2.05712e-04 DD step 93999 load imb.: force 53.2% Step Time Lambda 94000 1880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50797e+03 6.99822e+03 1.38640e+01 2.81872e+00 -5.70533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81417e+04 -1.21541e+04 -7.68262e+04 2.11656e+04 -5.56607e+04 Temperature Pressure (bar) Constr. rmsd 3.26508e+02 -3.20753e+01 2.06145e-04 DD step 94999 load imb.: force 52.8% Step Time Lambda 95000 1900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26525e+03 6.97058e+03 2.73541e+01 8.18585e+00 -5.73084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82264e+04 -1.18908e+04 -7.71543e+04 2.06801e+04 -5.64742e+04 Temperature Pressure (bar) Constr. rmsd 3.19018e+02 -2.97206e+00 1.92943e-04 DD step 95999 load imb.: force 54.2% Step Time Lambda 96000 1920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48628e+03 6.98429e+03 2.26171e+01 4.28753e+00 -5.68408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78145e+04 -1.20311e+04 -7.61889e+04 2.09896e+04 -5.51993e+04 Temperature Pressure (bar) Constr. rmsd 3.23794e+02 -1.23780e+02 1.96595e-04 DD step 96999 load imb.: force 63.0% Step Time Lambda 97000 1940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57388e+03 6.77815e+03 2.11422e+01 1.47991e+00 -5.70278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79798e+04 -1.19878e+04 -7.66207e+04 2.10766e+04 -5.55441e+04 Temperature Pressure (bar) Constr. rmsd 3.25136e+02 -9.46071e+01 1.94596e-04 DD step 97999 load imb.: force 47.3% Step Time Lambda 98000 1960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40368e+03 7.18494e+03 1.96071e+01 7.64571e-01 -5.69060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82367e+04 -1.20368e+04 -7.65704e+04 2.09529e+04 -5.56175e+04 Temperature Pressure (bar) Constr. rmsd 3.23227e+02 2.32044e+01 2.20868e-04 DD step 98999 load imb.: force 54.6% Step Time Lambda 99000 1980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40054e+03 7.03520e+03 2.05264e+01 3.62197e+00 -5.72410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80921e+04 -1.19772e+04 -7.68504e+04 2.03090e+04 -5.65414e+04 Temperature Pressure (bar) Constr. rmsd 3.13294e+02 -6.01951e+01 1.81854e-04 DD step 99999 load imb.: force 56.8% Step Time Lambda 100000 2000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44645e+03 6.98944e+03 1.73265e+01 1.89628e+00 -5.73383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78647e+04 -1.19494e+04 -7.66973e+04 2.06164e+04 -5.60809e+04 Temperature Pressure (bar) Constr. rmsd 3.18037e+02 -1.72341e+01 1.83034e-04 DD step 100999 load imb.: force 51.8% Step Time Lambda 101000 2020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24459e+03 7.06721e+03 2.47255e+01 2.55122e+00 -5.62901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86028e+04 -1.21090e+04 -7.66628e+04 2.07100e+04 -5.59528e+04 Temperature Pressure (bar) Constr. rmsd 3.19479e+02 4.50760e+01 1.99728e-04 DD step 101999 load imb.: force 57.1% Step Time Lambda 102000 2040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37117e+03 7.02129e+03 1.32414e+01 2.99912e+00 -5.70540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79019e+04 -1.19691e+04 -7.65164e+04 2.09106e+04 -5.56058e+04 Temperature Pressure (bar) Constr. rmsd 3.22574e+02 2.59989e+00 1.90911e-04 DD step 102999 load imb.: force 53.0% Step Time Lambda 103000 2060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54562e+03 6.67551e+03 2.24475e+01 1.93094e+00 -5.75304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76962e+04 -1.19410e+04 -7.69221e+04 2.04354e+04 -5.64867e+04 Temperature Pressure (bar) Constr. rmsd 3.15244e+02 4.18220e+00 2.28022e-04 DD step 103999 load imb.: force 52.6% Step Time Lambda 104000 2080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56168e+03 6.99729e+03 2.19879e+01 1.55230e+00 -5.70597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80648e+04 -1.20920e+04 -7.66340e+04 2.00788e+04 -5.65552e+04 Temperature Pressure (bar) Constr. rmsd 3.09742e+02 -3.15135e+01 1.75209e-04 DD step 104999 load imb.: force 47.0% Step Time Lambda 105000 2100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64612e+03 6.76656e+03 1.21924e+01 2.97887e+00 -5.74265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76359e+04 -1.20338e+04 -7.66684e+04 2.11752e+04 -5.54932e+04 Temperature Pressure (bar) Constr. rmsd 3.26657e+02 4.28728e+00 2.13698e-04 DD step 105999 load imb.: force 51.5% Step Time Lambda 106000 2120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46844e+03 6.95835e+03 3.13597e+01 5.44041e+00 -5.72056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80773e+04 -1.21172e+04 -7.69365e+04 2.07002e+04 -5.62363e+04 Temperature Pressure (bar) Constr. rmsd 3.19328e+02 -5.37766e+01 2.11736e-04 DD step 106999 load imb.: force 51.4% Step Time Lambda 107000 2140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28724e+03 6.84691e+03 1.08508e+01 1.60153e+00 -5.72848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82465e+04 -1.20135e+04 -7.73982e+04 2.05378e+04 -5.68604e+04 Temperature Pressure (bar) Constr. rmsd 3.16824e+02 5.65999e+01 1.81556e-04 DD step 107999 load imb.: force 56.0% Step Time Lambda 108000 2160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49566e+03 6.97578e+03 1.11193e+01 1.92717e+00 -5.72463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85820e+04 -1.21297e+04 -7.74735e+04 2.07811e+04 -5.66923e+04 Temperature Pressure (bar) Constr. rmsd 3.20577e+02 1.25519e+02 1.94052e-04 DD step 108999 load imb.: force 53.8% Step Time Lambda 109000 2180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50007e+03 7.02460e+03 2.10438e+01 2.10895e+00 -5.69845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80142e+04 -1.20976e+04 -7.65485e+04 2.09228e+04 -5.56257e+04 Temperature Pressure (bar) Constr. rmsd 3.22763e+02 3.23206e+01 2.03824e-04 DD step 109999 load imb.: force 50.1% Step Time Lambda 110000 2200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.73221e+03 6.97030e+03 2.72560e+01 4.19998e+00 -5.67465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81475e+04 -1.21454e+04 -7.63054e+04 2.05299e+04 -5.57756e+04 Temperature Pressure (bar) Constr. rmsd 3.16701e+02 6.29816e+01 1.85065e-04 DD step 110999 load imb.: force 52.3% Step Time Lambda 111000 2220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24984e+03 6.91561e+03 1.47181e+01 1.11825e+00 -5.78999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79022e+04 -1.19745e+04 -7.75953e+04 2.00393e+04 -5.75560e+04 Temperature Pressure (bar) Constr. rmsd 3.09134e+02 -1.56661e+00 1.90551e-04 DD step 111999 load imb.: force 55.2% Step Time Lambda 112000 2240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32545e+03 6.83968e+03 1.30231e+01 2.84930e+00 -5.77436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77721e+04 -1.19600e+04 -7.72947e+04 2.10771e+04 -5.62176e+04 Temperature Pressure (bar) Constr. rmsd 3.25143e+02 1.23885e+02 1.83359e-04 DD step 112999 load imb.: force 50.3% Step Time Lambda 113000 2260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40004e+03 7.02177e+03 1.33544e+01 4.15796e+00 -5.70922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84329e+04 -1.19255e+04 -7.70113e+04 2.10307e+04 -5.59806e+04 Temperature Pressure (bar) Constr. rmsd 3.24427e+02 3.19996e+01 2.00399e-04 DD step 113999 load imb.: force 58.3% Step Time Lambda 114000 2280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65245e+03 6.92938e+03 4.85319e+01 3.16541e+00 -5.77085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81949e+04 -1.20145e+04 -7.72844e+04 2.07903e+04 -5.64942e+04 Temperature Pressure (bar) Constr. rmsd 3.20718e+02 7.67771e+01 2.10091e-04 DD step 114999 load imb.: force 49.6% Step Time Lambda 115000 2300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49191e+03 6.82956e+03 1.14413e+01 4.48878e+00 -5.67106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83088e+04 -1.20228e+04 -7.67048e+04 2.10680e+04 -5.56368e+04 Temperature Pressure (bar) Constr. rmsd 3.25002e+02 1.05472e+01 1.97439e-04 DD step 115999 load imb.: force 54.9% Step Time Lambda 116000 2320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57414e+03 6.90741e+03 1.74475e+01 2.05916e+00 -5.73164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80122e+04 -1.19730e+04 -7.68005e+04 2.11210e+04 -5.56795e+04 Temperature Pressure (bar) Constr. rmsd 3.25820e+02 4.61260e+01 2.04117e-04 DD step 116999 load imb.: force 51.8% Step Time Lambda 117000 2340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.78342e+03 6.79099e+03 1.16720e+01 1.19380e+00 -5.77259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77508e+04 -1.21701e+04 -7.70594e+04 2.06417e+04 -5.64178e+04 Temperature Pressure (bar) Constr. rmsd 3.18426e+02 -8.58420e+00 1.97686e-04 DD step 117999 load imb.: force 53.1% Step Time Lambda 118000 2360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28463e+03 6.97213e+03 1.09370e+01 5.57355e+00 -5.74540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77101e+04 -1.19614e+04 -7.68522e+04 2.08582e+04 -5.59941e+04 Temperature Pressure (bar) Constr. rmsd 3.21766e+02 6.92332e+01 2.00740e-04 DD step 118999 load imb.: force 47.2% Step Time Lambda 119000 2380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55089e+03 7.00779e+03 1.76547e+01 1.16697e+00 -5.76034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79543e+04 -1.21121e+04 -7.70923e+04 2.09794e+04 -5.61129e+04 Temperature Pressure (bar) Constr. rmsd 3.23636e+02 -7.05500e-01 1.77191e-04 DD step 119999 load imb.: force 48.5% Step Time Lambda 120000 2400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48432e+03 6.89717e+03 1.26408e+01 1.10326e+00 -5.73675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82967e+04 -1.20814e+04 -7.73504e+04 2.06088e+04 -5.67416e+04 Temperature Pressure (bar) Constr. rmsd 3.17919e+02 4.96583e+01 1.92822e-04 DD step 120999 load imb.: force 53.0% Step Time Lambda 121000 2420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44471e+03 6.58685e+03 2.36025e+01 4.51745e+00 -5.72405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81002e+04 -1.19288e+04 -7.72098e+04 2.04445e+04 -5.67654e+04 Temperature Pressure (bar) Constr. rmsd 3.15384e+02 5.50622e+01 1.72015e-04 DD step 121999 load imb.: force 48.5% Step Time Lambda 122000 2440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55201e+03 6.76524e+03 2.46749e+01 1.20820e+00 -5.73872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81050e+04 -1.18977e+04 -7.70468e+04 2.04897e+04 -5.65571e+04 Temperature Pressure (bar) Constr. rmsd 3.16081e+02 -1.42080e+02 1.92309e-04 DD step 122999 load imb.: force 48.6% Step Time Lambda 123000 2460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29978e+03 7.00370e+03 2.25490e+01 2.42179e+00 -5.71581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79375e+04 -1.19435e+04 -7.67106e+04 2.08514e+04 -5.58592e+04 Temperature Pressure (bar) Constr. rmsd 3.21661e+02 -1.82098e+01 1.84197e-04 DD step 123999 load imb.: force 52.0% Step Time Lambda 124000 2480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19383e+03 6.97557e+03 2.62433e+01 1.42812e+00 -5.75510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77639e+04 -1.18610e+04 -7.69788e+04 2.10466e+04 -5.59322e+04 Temperature Pressure (bar) Constr. rmsd 3.24673e+02 -5.02593e+01 1.95824e-04 DD step 124999 load imb.: force 52.7% Step Time Lambda 125000 2500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44271e+03 7.07304e+03 9.70841e+00 1.15214e+00 -5.75370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81371e+04 -1.20648e+04 -7.72124e+04 2.08487e+04 -5.63636e+04 Temperature Pressure (bar) Constr. rmsd 3.21620e+02 -5.47145e+01 2.08820e-04 DD step 125999 load imb.: force 54.3% Step Time Lambda 126000 2520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37348e+03 6.96440e+03 1.36579e+01 1.73436e+00 -5.72104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79337e+04 -1.20235e+04 -7.68143e+04 2.09520e+04 -5.58623e+04 Temperature Pressure (bar) Constr. rmsd 3.23213e+02 -1.21132e+01 2.02532e-04 DD step 126999 load imb.: force 49.0% Step Time Lambda 127000 2540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31913e+03 6.96101e+03 1.84878e+01 4.58132e+00 -5.73295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81490e+04 -1.20853e+04 -7.72606e+04 2.05785e+04 -5.66821e+04 Temperature Pressure (bar) Constr. rmsd 3.17451e+02 9.86687e+01 2.04431e-04 DD step 127999 load imb.: force 44.2% Step Time Lambda 128000 2560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32812e+03 6.73754e+03 9.06348e+00 5.02784e+00 -5.70281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80154e+04 -1.19371e+04 -7.69008e+04 2.08737e+04 -5.60271e+04 Temperature Pressure (bar) Constr. rmsd 3.22005e+02 8.12504e+01 1.86878e-04 DD step 128999 load imb.: force 52.7% Step Time Lambda 129000 2580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30901e+03 6.73192e+03 6.79658e+00 2.81002e+00 -5.75930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80242e+04 -1.18816e+04 -7.74483e+04 2.11761e+04 -5.62722e+04 Temperature Pressure (bar) Constr. rmsd 3.26670e+02 2.19054e+01 2.00558e-04 DD step 129999 load imb.: force 44.7% Step Time Lambda 130000 2600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30100e+03 6.98278e+03 2.35086e+01 3.40627e+00 -5.70170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80686e+04 -1.20081e+04 -7.67830e+04 2.12330e+04 -5.55500e+04 Temperature Pressure (bar) Constr. rmsd 3.27548e+02 -3.00765e+00 2.00001e-04 DD step 130999 load imb.: force 48.5% Step Time Lambda 131000 2620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32773e+03 6.71190e+03 3.02994e+01 6.59046e-01 -5.73898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77349e+04 -1.18010e+04 -7.68550e+04 2.10525e+04 -5.58025e+04 Temperature Pressure (bar) Constr. rmsd 3.24764e+02 5.37491e+01 2.05599e-04 DD step 131999 load imb.: force 46.5% Step Time Lambda 132000 2640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36322e+03 6.79840e+03 2.10709e+01 4.19397e+00 -5.76285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75794e+04 -1.20148e+04 -7.70358e+04 2.08450e+04 -5.61907e+04 Temperature Pressure (bar) Constr. rmsd 3.21563e+02 4.52898e+01 1.93278e-04 DD step 132999 load imb.: force 51.2% Step Time Lambda 133000 2660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41945e+03 6.90088e+03 3.11888e+01 2.89315e+00 -5.77013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81806e+04 -1.21497e+04 -7.76771e+04 2.05950e+04 -5.70821e+04 Temperature Pressure (bar) Constr. rmsd 3.17707e+02 3.11173e+01 1.96548e-04 DD step 133999 load imb.: force 60.6% Step Time Lambda 134000 2680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43846e+03 6.86075e+03 2.96736e+01 4.70659e+00 -5.75578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82634e+04 -1.20964e+04 -7.75839e+04 2.08620e+04 -5.67219e+04 Temperature Pressure (bar) Constr. rmsd 3.21825e+02 -2.28734e+01 1.89880e-04 DD step 134999 load imb.: force 49.8% Step Time Lambda 135000 2700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49147e+03 7.01812e+03 2.18628e+01 3.45811e+00 -5.77154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80967e+04 -1.21381e+04 -7.74154e+04 2.07880e+04 -5.66273e+04 Temperature Pressure (bar) Constr. rmsd 3.20684e+02 -7.24682e+01 2.21122e-04 DD step 135999 load imb.: force 51.8% Step Time Lambda 136000 2720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47522e+03 6.78985e+03 1.74234e+01 2.46606e+00 -5.77633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80818e+04 -1.19633e+04 -7.75233e+04 2.03128e+04 -5.72106e+04 Temperature Pressure (bar) Constr. rmsd 3.13352e+02 -9.62980e+00 1.81025e-04 DD step 136999 load imb.: force 47.6% Step Time Lambda 137000 2740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43022e+03 6.71565e+03 1.33787e+01 5.85730e+00 -5.74953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76087e+04 -1.19179e+04 -7.68568e+04 2.11594e+04 -5.56974e+04 Temperature Pressure (bar) Constr. rmsd 3.26413e+02 -1.17951e+01 2.06746e-04 DD step 137999 load imb.: force 53.0% Step Time Lambda 138000 2760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55496e+03 7.12374e+03 3.50390e+01 4.16514e+00 -5.77540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79983e+04 -1.20838e+04 -7.71182e+04 2.07517e+04 -5.63665e+04 Temperature Pressure (bar) Constr. rmsd 3.20123e+02 -3.50001e+01 2.09817e-04 DD step 138999 load imb.: force 43.6% Step Time Lambda 139000 2780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45537e+03 6.79781e+03 2.19008e+01 2.94261e-01 -5.73395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73863e+04 -1.19837e+04 -7.64340e+04 2.10466e+04 -5.53874e+04 Temperature Pressure (bar) Constr. rmsd 3.24673e+02 -5.61669e+01 2.00946e-04 DD step 139999 load imb.: force 50.8% Step Time Lambda 140000 2800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34523e+03 7.11322e+03 9.40162e+00 1.90928e+00 -5.72637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86110e+04 -1.21053e+04 -7.75103e+04 2.08490e+04 -5.66613e+04 Temperature Pressure (bar) Constr. rmsd 3.21624e+02 1.82321e+01 1.97173e-04 DD step 140999 load imb.: force 46.2% Step Time Lambda 141000 2820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48423e+03 6.84587e+03 2.17138e+01 2.24301e+00 -5.73319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79087e+04 -1.20731e+04 -7.69596e+04 2.06251e+04 -5.63346e+04 Temperature Pressure (bar) Constr. rmsd 3.18170e+02 -5.17265e+01 1.88979e-04 DD step 141999 load imb.: force 45.7% Step Time Lambda 142000 2840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38858e+03 6.87942e+03 1.77257e+01 5.45021e+00 -5.75636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84258e+04 -1.19556e+04 -7.76538e+04 2.05806e+04 -5.70732e+04 Temperature Pressure (bar) Constr. rmsd 3.17484e+02 5.73836e+01 1.84228e-04 DD step 142999 load imb.: force 54.5% Step Time Lambda 143000 2860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57247e+03 6.91915e+03 1.86425e+01 2.52051e+00 -5.72113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87012e+04 -1.21025e+04 -7.75023e+04 2.07107e+04 -5.67916e+04 Temperature Pressure (bar) Constr. rmsd 3.19490e+02 -6.20156e+01 1.96342e-04 DD step 143999 load imb.: force 47.5% Step Time Lambda 144000 2880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63603e+03 6.83482e+03 1.62102e+01 1.01871e+00 -5.73846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79150e+04 -1.21125e+04 -7.69241e+04 2.10043e+04 -5.59199e+04 Temperature Pressure (bar) Constr. rmsd 3.24019e+02 3.39719e+01 1.81630e-04 DD step 144999 load imb.: force 43.6% Step Time Lambda 145000 2900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39309e+03 6.65104e+03 1.70504e+01 2.22516e+00 -5.76512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75202e+04 -1.19544e+04 -7.70624e+04 2.10119e+04 -5.60505e+04 Temperature Pressure (bar) Constr. rmsd 3.24137e+02 -2.91651e+01 2.02599e-04 DD step 145999 load imb.: force 51.4% Step Time Lambda 146000 2920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29804e+03 6.92095e+03 2.62384e+01 6.85816e-01 -5.74998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78173e+04 -1.19120e+04 -7.69833e+04 2.10372e+04 -5.59461e+04 Temperature Pressure (bar) Constr. rmsd 3.24528e+02 6.24053e+01 1.97635e-04 DD step 146999 load imb.: force 53.7% Step Time Lambda 147000 2940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40298e+03 6.89394e+03 2.35667e+01 1.48773e+00 -5.75345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79424e+04 -1.20126e+04 -7.71676e+04 2.03294e+04 -5.68382e+04 Temperature Pressure (bar) Constr. rmsd 3.13608e+02 -1.10322e+02 2.01749e-04 DD step 147999 load imb.: force 52.5% Step Time Lambda 148000 2960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30776e+03 6.71378e+03 2.05595e+01 2.49103e+00 -5.74649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79586e+04 -1.17782e+04 -7.71571e+04 2.05462e+04 -5.66109e+04 Temperature Pressure (bar) Constr. rmsd 3.16953e+02 1.10927e+02 1.83027e-04 DD step 148999 load imb.: force 48.1% Step Time Lambda 149000 2980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40919e+03 6.94001e+03 2.65427e+01 3.83808e+00 -5.69521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78960e+04 -1.20689e+04 -7.65374e+04 2.05631e+04 -5.59743e+04 Temperature Pressure (bar) Constr. rmsd 3.17214e+02 9.76246e+00 1.75984e-04 DD step 149999 load imb.: force 49.0% Step Time Lambda 150000 3000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46328e+03 7.03382e+03 2.05880e+01 8.18071e+00 -5.75212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79816e+04 -1.20521e+04 -7.70290e+04 2.07290e+04 -5.62999e+04 Temperature Pressure (bar) Constr. rmsd 3.19773e+02 5.43999e+00 2.02315e-04 DD step 150999 load imb.: force 53.8% Step Time Lambda 151000 3020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22294e+03 6.89921e+03 2.79969e+01 3.12846e-01 -5.71573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82829e+04 -1.18541e+04 -7.71438e+04 2.05962e+04 -5.65475e+04 Temperature Pressure (bar) Constr. rmsd 3.17725e+02 -8.00600e+01 1.98896e-04 DD step 151999 load imb.: force 51.8% Step Time Lambda 152000 3040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23152e+03 6.93096e+03 2.26330e+01 3.93498e+00 -5.72847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85711e+04 -1.20211e+04 -7.76879e+04 2.10231e+04 -5.66648e+04 Temperature Pressure (bar) Constr. rmsd 3.24310e+02 9.29492e+00 1.84415e-04 DD step 152999 load imb.: force 54.0% Step Time Lambda 153000 3060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24301e+03 6.84901e+03 1.93753e+01 5.84282e+00 -5.71245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80472e+04 -1.19505e+04 -7.70049e+04 2.06261e+04 -5.63788e+04 Temperature Pressure (bar) Constr. rmsd 3.18185e+02 -1.18639e+01 1.89227e-04 DD step 153999 load imb.: force 44.0% Step Time Lambda 154000 3080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30918e+03 6.90507e+03 2.72032e+01 8.67270e-01 -5.75825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81514e+04 -1.20374e+04 -7.75289e+04 2.07417e+04 -5.67872e+04 Temperature Pressure (bar) Constr. rmsd 3.19970e+02 -1.31910e+02 1.79680e-04 DD step 154999 load imb.: force 54.9% Step Time Lambda 155000 3100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36628e+03 6.76171e+03 2.09883e+01 4.40061e-01 -5.72093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79690e+04 -1.19055e+04 -7.69344e+04 2.02962e+04 -5.66382e+04 Temperature Pressure (bar) Constr. rmsd 3.13097e+02 8.60277e+01 2.03140e-04 DD step 155999 load imb.: force 53.9% Step Time Lambda 156000 3120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28437e+03 6.85465e+03 2.50896e+01 4.07449e+00 -5.72963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77973e+04 -1.18182e+04 -7.67437e+04 2.08371e+04 -5.59066e+04 Temperature Pressure (bar) Constr. rmsd 3.21440e+02 -6.99273e+00 1.98452e-04 DD step 156999 load imb.: force 48.5% Step Time Lambda 157000 3140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35756e+03 6.89651e+03 2.08482e+01 4.59292e+00 -5.73291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78073e+04 -1.20462e+04 -7.69030e+04 2.07039e+04 -5.61991e+04 Temperature Pressure (bar) Constr. rmsd 3.19386e+02 1.95334e+01 1.84543e-04 DD step 157999 load imb.: force 51.5% Step Time Lambda 158000 3160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46391e+03 6.92361e+03 1.10747e+01 3.77092e+00 -5.73500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85988e+04 -1.20669e+04 -7.76134e+04 2.08871e+04 -5.67263e+04 Temperature Pressure (bar) Constr. rmsd 3.22212e+02 1.99052e+00 1.99713e-04 DD step 158999 load imb.: force 56.7% Step Time Lambda 159000 3180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37380e+03 6.88942e+03 1.33666e+01 2.97716e+00 -5.74571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78312e+04 -1.20595e+04 -7.70682e+04 2.04468e+04 -5.66214e+04 Temperature Pressure (bar) Constr. rmsd 3.15419e+02 1.05753e+01 1.89129e-04 DD step 159999 load imb.: force 50.0% Step Time Lambda 160000 3200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44444e+03 6.67123e+03 3.00928e+01 1.10011e+00 -5.70396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79831e+04 -1.18362e+04 -7.67121e+04 2.10215e+04 -5.56906e+04 Temperature Pressure (bar) Constr. rmsd 3.24285e+02 5.95141e+01 1.88973e-04 DD step 160999 load imb.: force 53.7% Step Time Lambda 161000 3220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46120e+03 6.97484e+03 1.52363e+01 1.58112e-01 -5.76386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82436e+04 -1.21716e+04 -7.76023e+04 2.11464e+04 -5.64559e+04 Temperature Pressure (bar) Constr. rmsd 3.26213e+02 3.90248e+01 2.02152e-04 DD step 161999 load imb.: force 49.7% Step Time Lambda 162000 3240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24275e+03 6.85385e+03 2.82304e+01 2.61741e+00 -5.73999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80067e+04 -1.19950e+04 -7.72741e+04 2.08442e+04 -5.64299e+04 Temperature Pressure (bar) Constr. rmsd 3.21551e+02 4.99887e+01 1.97557e-04 DD step 162999 load imb.: force 50.2% Step Time Lambda 163000 3260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47323e+03 6.88940e+03 2.10489e+01 5.93626e-01 -5.73455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81254e+04 -1.19780e+04 -7.70646e+04 2.07670e+04 -5.62976e+04 Temperature Pressure (bar) Constr. rmsd 3.20360e+02 -7.89165e+01 2.07962e-04 DD step 163999 load imb.: force 55.0% Step Time Lambda 164000 3280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48931e+03 6.89673e+03 2.86597e+01 6.18870e+00 -5.78610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80575e+04 -1.19994e+04 -7.74971e+04 2.10719e+04 -5.64251e+04 Temperature Pressure (bar) Constr. rmsd 3.25063e+02 1.38930e+01 2.00599e-04 DD step 164999 load imb.: force 54.3% Step Time Lambda 165000 3300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37908e+03 6.74662e+03 1.12806e+01 1.68272e+00 -5.75122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73598e+04 -1.19187e+04 -7.66520e+04 2.09193e+04 -5.57328e+04 Temperature Pressure (bar) Constr. rmsd 3.22708e+02 -1.87328e+01 1.98216e-04 DD step 165999 load imb.: force 45.6% Step Time Lambda 166000 3320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37500e+03 6.77548e+03 1.08944e+01 2.40083e+00 -5.76188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77189e+04 -1.21256e+04 -7.72996e+04 2.08362e+04 -5.64634e+04 Temperature Pressure (bar) Constr. rmsd 3.21427e+02 2.34804e+01 1.96388e-04 DD step 166999 load imb.: force 47.4% Step Time Lambda 167000 3340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29854e+03 6.77317e+03 9.92438e+00 2.94413e+00 -5.77990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77422e+04 -1.19088e+04 -7.73655e+04 2.08091e+04 -5.65563e+04 Temperature Pressure (bar) Constr. rmsd 3.21009e+02 3.12036e+01 1.93852e-04 DD step 167999 load imb.: force 50.3% Step Time Lambda 168000 3360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66015e+03 6.81780e+03 9.93536e+00 8.22185e+00 -5.77660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78530e+04 -1.20408e+04 -7.71637e+04 2.05833e+04 -5.65804e+04 Temperature Pressure (bar) Constr. rmsd 3.17526e+02 -1.63455e+02 2.11407e-04 DD step 168999 load imb.: force 57.3% Step Time Lambda 169000 3380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27685e+03 6.90746e+03 2.65889e+01 6.84764e+00 -5.72226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79657e+04 -1.19709e+04 -7.69415e+04 2.03987e+04 -5.65427e+04 Temperature Pressure (bar) Constr. rmsd 3.14678e+02 4.24653e+01 1.82366e-04 DD step 169999 load imb.: force 50.2% Step Time Lambda 170000 3400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58577e+03 6.98704e+03 1.96836e+01 1.46367e+00 -5.74315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84425e+04 -1.22868e+04 -7.75668e+04 2.05854e+04 -5.69814e+04 Temperature Pressure (bar) Constr. rmsd 3.17558e+02 -4.97176e+00 1.94531e-04 DD step 170999 load imb.: force 53.1% Step Time Lambda 171000 3420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46496e+03 7.00538e+03 1.21787e+01 5.54970e+00 -5.74490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81217e+04 -1.20691e+04 -7.71517e+04 2.05399e+04 -5.66118e+04 Temperature Pressure (bar) Constr. rmsd 3.16856e+02 4.32856e+01 1.88132e-04 DD step 171999 load imb.: force 63.4% Step Time Lambda 172000 3440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15528e+03 6.73770e+03 9.74047e+00 3.18622e+00 -5.77259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77847e+04 -1.18696e+04 -7.74743e+04 2.10560e+04 -5.64182e+04 Temperature Pressure (bar) Constr. rmsd 3.24818e+02 -6.94861e+01 2.03143e-04 DD step 172999 load imb.: force 56.2% Step Time Lambda 173000 3460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39885e+03 6.82501e+03 2.09543e+01 4.64843e+00 -5.73516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.72817e+04 -1.18676e+04 -7.62515e+04 2.04912e+04 -5.57603e+04 Temperature Pressure (bar) Constr. rmsd 3.16104e+02 -3.28263e+01 1.84196e-04 DD step 173999 load imb.: force 55.3% Step Time Lambda 174000 3480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41599e+03 6.88066e+03 1.91794e+01 6.62906e+00 -5.70330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82016e+04 -1.20620e+04 -7.69742e+04 2.09026e+04 -5.60716e+04 Temperature Pressure (bar) Constr. rmsd 3.22452e+02 5.09917e+01 2.03777e-04 DD step 174999 load imb.: force 60.3% Step Time Lambda 175000 3500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43482e+03 7.01545e+03 1.67086e+01 2.41964e+00 -5.77473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80809e+04 -1.19235e+04 -7.72823e+04 2.09940e+04 -5.62882e+04 Temperature Pressure (bar) Constr. rmsd 3.23862e+02 -6.92754e+01 2.18462e-04 DD step 175999 load imb.: force 50.4% Step Time Lambda 176000 3520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32298e+03 6.89261e+03 1.52297e+01 5.01084e+00 -5.74379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77699e+04 -1.19867e+04 -7.69587e+04 2.09184e+04 -5.60403e+04 Temperature Pressure (bar) Constr. rmsd 3.22694e+02 -6.89009e+01 2.11052e-04 DD step 176999 load imb.: force 51.8% Step Time Lambda 177000 3540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42599e+03 6.78270e+03 1.05289e+01 1.87915e+00 -5.71456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81072e+04 -1.21418e+04 -7.71735e+04 2.10120e+04 -5.61615e+04 Temperature Pressure (bar) Constr. rmsd 3.24138e+02 1.71873e+01 1.88434e-04 DD step 177999 load imb.: force 51.1% Step Time Lambda 178000 3560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32848e+03 6.87276e+03 3.00050e+01 1.52456e+00 -5.72765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78453e+04 -1.18343e+04 -7.67234e+04 2.05848e+04 -5.61386e+04 Temperature Pressure (bar) Constr. rmsd 3.17548e+02 3.14125e+01 1.78243e-04 DD step 178999 load imb.: force 54.1% Step Time Lambda 179000 3580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51416e+03 6.80340e+03 1.67640e+01 2.20889e+00 -5.75837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81079e+04 -1.21899e+04 -7.75450e+04 2.11249e+04 -5.64201e+04 Temperature Pressure (bar) Constr. rmsd 3.25881e+02 5.34963e+01 2.09506e-04 DD step 179999 load imb.: force 48.5% Step Time Lambda 180000 3600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32291e+03 6.90787e+03 2.24956e+01 2.42656e+00 -5.67906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80818e+04 -1.19947e+04 -7.66114e+04 2.06749e+04 -5.59365e+04 Temperature Pressure (bar) Constr. rmsd 3.18939e+02 2.94608e+01 2.06686e-04 DD step 180999 load imb.: force 56.0% Step Time Lambda 181000 3620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40480e+03 6.80551e+03 1.39175e+01 7.25387e+00 -5.70483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78027e+04 -1.21081e+04 -7.67276e+04 2.04646e+04 -5.62631e+04 Temperature Pressure (bar) Constr. rmsd 3.15694e+02 7.04507e+01 1.88498e-04 DD step 181999 load imb.: force 47.3% Step Time Lambda 182000 3640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25577e+03 6.90429e+03 1.29562e+01 2.82952e+00 -5.74620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78290e+04 -1.19008e+04 -7.70160e+04 2.13599e+04 -5.56561e+04 Temperature Pressure (bar) Constr. rmsd 3.29505e+02 -4.66821e+01 1.93501e-04 DD step 182999 load imb.: force 56.5% Step Time Lambda 183000 3660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48291e+03 7.00232e+03 1.78534e+01 8.93173e+00 -5.71079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83136e+04 -1.22078e+04 -7.71172e+04 2.07418e+04 -5.63754e+04 Temperature Pressure (bar) Constr. rmsd 3.19971e+02 3.07978e+01 1.94720e-04 DD step 183999 load imb.: force 53.0% Step Time Lambda 184000 3680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42972e+03 7.03749e+03 2.43798e+01 1.48210e+00 -5.74535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78409e+04 -1.20394e+04 -7.68407e+04 2.05591e+04 -5.62816e+04 Temperature Pressure (bar) Constr. rmsd 3.17152e+02 2.50327e+01 1.94466e-04 DD step 184999 load imb.: force 47.7% Step Time Lambda 185000 3700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50907e+03 6.78275e+03 2.09232e+01 2.84165e+00 -5.76100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78387e+04 -1.18741e+04 -7.70073e+04 2.05781e+04 -5.64292e+04 Temperature Pressure (bar) Constr. rmsd 3.17445e+02 1.43537e+01 1.85269e-04 DD step 185999 load imb.: force 55.4% Step Time Lambda 186000 3720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35054e+03 6.97886e+03 1.77352e+01 4.76483e+00 -5.76909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79247e+04 -1.20502e+04 -7.73138e+04 2.07395e+04 -5.65743e+04 Temperature Pressure (bar) Constr. rmsd 3.19936e+02 6.76536e+01 1.84821e-04 DD step 186999 load imb.: force 60.6% Step Time Lambda 187000 3740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39231e+03 6.59957e+03 1.07627e+01 1.45093e+00 -5.76216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75147e+04 -1.20274e+04 -7.71595e+04 2.07806e+04 -5.63789e+04 Temperature Pressure (bar) Constr. rmsd 3.20569e+02 3.32900e+01 1.92473e-04 DD step 187999 load imb.: force 49.9% Step Time Lambda 188000 3760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39358e+03 6.85029e+03 1.35995e+01 2.59936e+00 -5.78103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76534e+04 -1.21551e+04 -7.73587e+04 2.10192e+04 -5.63395e+04 Temperature Pressure (bar) Constr. rmsd 3.24249e+02 5.59941e+01 1.90751e-04 DD step 188999 load imb.: force 47.6% Step Time Lambda 189000 3780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57361e+03 6.84605e+03 1.87596e+01 2.39217e+00 -5.75985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81315e+04 -1.20804e+04 -7.73695e+04 2.09949e+04 -5.63745e+04 Temperature Pressure (bar) Constr. rmsd 3.23876e+02 -9.39135e+00 2.01780e-04 DD step 189999 load imb.: force 56.7% Step Time Lambda 190000 3800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23299e+03 6.90415e+03 2.78779e+01 2.06173e+00 -5.73362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80149e+04 -1.19773e+04 -7.71614e+04 2.09213e+04 -5.62401e+04 Temperature Pressure (bar) Constr. rmsd 3.22739e+02 4.02425e+01 2.04074e-04 DD step 190999 load imb.: force 54.4% Step Time Lambda 191000 3820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55448e+03 6.82089e+03 8.53914e+00 2.56959e+00 -5.79653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82285e+04 -1.21257e+04 -7.79331e+04 2.12446e+04 -5.66885e+04 Temperature Pressure (bar) Constr. rmsd 3.27727e+02 -5.70660e+01 2.12431e-04 DD step 191999 load imb.: force 54.8% Step Time Lambda 192000 3840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32330e+03 6.96280e+03 1.84565e+01 9.95262e+00 -5.76169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81449e+04 -1.20260e+04 -7.74733e+04 2.10543e+04 -5.64190e+04 Temperature Pressure (bar) Constr. rmsd 3.24791e+02 5.06642e+01 1.98636e-04 DD step 192999 load imb.: force 54.0% Step Time Lambda 193000 3860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56578e+03 6.94882e+03 1.32689e+01 8.35448e-01 -5.74385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81947e+04 -1.21075e+04 -7.72120e+04 2.09866e+04 -5.62254e+04 Temperature Pressure (bar) Constr. rmsd 3.23746e+02 -1.11576e+02 1.98997e-04 DD step 193999 load imb.: force 46.2% Step Time Lambda 194000 3880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34722e+03 6.65870e+03 1.45900e+01 2.17327e+00 -5.68932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81949e+04 -1.19293e+04 -7.69948e+04 2.07476e+04 -5.62472e+04 Temperature Pressure (bar) Constr. rmsd 3.20059e+02 1.29986e+02 1.82452e-04 DD step 194999 load imb.: force 56.2% Step Time Lambda 195000 3900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43972e+03 6.91334e+03 1.57021e+01 6.55608e+00 -5.76810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86285e+04 -1.21414e+04 -7.80756e+04 2.06043e+04 -5.74713e+04 Temperature Pressure (bar) Constr. rmsd 3.17849e+02 -7.16203e+00 1.94887e-04 DD step 195999 load imb.: force 53.8% Step Time Lambda 196000 3920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42092e+03 6.77153e+03 1.78336e+01 2.60172e+00 -5.74588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80284e+04 -1.21070e+04 -7.73813e+04 2.04126e+04 -5.69687e+04 Temperature Pressure (bar) Constr. rmsd 3.14892e+02 -1.52426e+01 2.00598e-04 DD step 196999 load imb.: force 60.2% Step Time Lambda 197000 3940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46944e+03 6.80700e+03 1.19952e+01 1.96057e+00 -5.79401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77397e+04 -1.20102e+04 -7.73997e+04 2.04120e+04 -5.69876e+04 Temperature Pressure (bar) Constr. rmsd 3.14883e+02 -3.20125e+01 1.83205e-04 DD step 197999 load imb.: force 48.6% Step Time Lambda 198000 3960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29396e+03 6.88841e+03 2.35633e+01 3.39838e+00 -5.74166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83185e+04 -1.21419e+04 -7.76676e+04 2.05315e+04 -5.71361e+04 Temperature Pressure (bar) Constr. rmsd 3.16726e+02 7.43513e+01 1.82329e-04 DD step 198999 load imb.: force 47.9% Step Time Lambda 199000 3980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43924e+03 7.00568e+03 9.57438e+00 3.72496e+00 -5.73304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80107e+04 -1.19956e+04 -7.68785e+04 2.06138e+04 -5.62647e+04 Temperature Pressure (bar) Constr. rmsd 3.17996e+02 5.42084e+01 1.97692e-04 DD step 199999 load imb.: force 52.1% Step Time Lambda 200000 4000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28609e+03 6.86727e+03 1.63522e+01 6.65381e-01 -5.74673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77947e+04 -1.19239e+04 -7.70156e+04 2.12427e+04 -5.57728e+04 Temperature Pressure (bar) Constr. rmsd 3.27698e+02 5.42515e+01 1.95084e-04 DD step 200999 load imb.: force 60.7% Step Time Lambda 201000 4020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12714e+03 6.97909e+03 2.02751e+01 3.49159e+00 -5.76697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83073e+04 -1.20329e+04 -7.78799e+04 2.10177e+04 -5.68622e+04 Temperature Pressure (bar) Constr. rmsd 3.24226e+02 1.12030e+01 1.90808e-04 DD step 201999 load imb.: force 47.9% Step Time Lambda 202000 4040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49141e+03 6.80933e+03 1.54668e+01 6.13532e+00 -5.76018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81441e+04 -1.21372e+04 -7.75608e+04 2.04462e+04 -5.71146e+04 Temperature Pressure (bar) Constr. rmsd 3.15411e+02 4.10273e+01 1.82674e-04 DD step 202999 load imb.: force 51.4% Step Time Lambda 203000 4060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39742e+03 6.87162e+03 1.98011e+01 5.94611e+00 -5.73226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77287e+04 -1.21084e+04 -7.68649e+04 2.06632e+04 -5.62017e+04 Temperature Pressure (bar) Constr. rmsd 3.18758e+02 -8.85735e+01 2.02889e-04 DD step 203999 load imb.: force 47.8% Step Time Lambda 204000 4080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34030e+03 6.80051e+03 3.20378e+01 3.04607e+00 -5.75506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81131e+04 -1.21080e+04 -7.75957e+04 2.07097e+04 -5.68861e+04 Temperature Pressure (bar) Constr. rmsd 3.19475e+02 3.12715e+01 1.97738e-04 DD step 204999 load imb.: force 53.7% Step Time Lambda 205000 4100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24493e+03 6.85098e+03 1.77034e+01 2.04068e+00 -5.71794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79202e+04 -1.18681e+04 -7.68520e+04 2.14592e+04 -5.53929e+04 Temperature Pressure (bar) Constr. rmsd 3.31037e+02 4.58159e+01 1.88576e-04 DD step 205999 load imb.: force 50.1% Step Time Lambda 206000 4120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35334e+03 6.96277e+03 3.71923e+01 5.12473e+00 -5.74557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79176e+04 -1.19049e+04 -7.69197e+04 2.09373e+04 -5.59825e+04 Temperature Pressure (bar) Constr. rmsd 3.22986e+02 -4.15566e+01 1.97309e-04 DD step 206999 load imb.: force 59.8% Step Time Lambda 207000 4140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56560e+03 6.88791e+03 1.87493e+01 4.11011e-01 -5.73727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77282e+04 -1.20527e+04 -7.66809e+04 2.07319e+04 -5.59490e+04 Temperature Pressure (bar) Constr. rmsd 3.19817e+02 9.26555e+01 1.78712e-04 DD step 207999 load imb.: force 52.5% Step Time Lambda 208000 4160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43948e+03 6.85502e+03 3.01715e+01 3.05397e+00 -5.74982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78552e+04 -1.18949e+04 -7.69206e+04 2.12011e+04 -5.57195e+04 Temperature Pressure (bar) Constr. rmsd 3.27056e+02 1.09311e+02 2.10454e-04 DD step 208999 load imb.: force 51.6% Step Time Lambda 209000 4180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21607e+03 7.08593e+03 2.77717e+01 1.42193e+00 -5.73093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81312e+04 -1.19786e+04 -7.70879e+04 2.06201e+04 -5.64678e+04 Temperature Pressure (bar) Constr. rmsd 3.18093e+02 -3.04521e+01 1.81324e-04 DD step 209999 load imb.: force 49.0% Step Time Lambda 210000 4200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52990e+03 6.75279e+03 1.46269e+01 5.20690e+00 -5.78568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80392e+04 -1.20092e+04 -7.76027e+04 2.07595e+04 -5.68433e+04 Temperature Pressure (bar) Constr. rmsd 3.20243e+02 -6.34422e+01 1.85014e-04 DD step 210999 load imb.: force 46.8% Step Time Lambda 211000 4220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34195e+03 7.04908e+03 7.18691e+00 1.23287e+00 -5.72872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87429e+04 -1.21489e+04 -7.77796e+04 2.06190e+04 -5.71606e+04 Temperature Pressure (bar) Constr. rmsd 3.18076e+02 -2.08920e+01 1.81251e-04 DD step 211999 load imb.: force 53.3% Step Time Lambda 212000 4240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33043e+03 6.67783e+03 1.76837e+01 1.42512e+00 -5.72681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80082e+04 -1.19456e+04 -7.71946e+04 2.09197e+04 -5.62749e+04 Temperature Pressure (bar) Constr. rmsd 3.22715e+02 7.27956e+01 1.98334e-04 DD step 212999 load imb.: force 48.5% Step Time Lambda 213000 4260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30861e+03 6.62731e+03 2.60826e+01 1.10920e+00 -5.67040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79595e+04 -1.18867e+04 -7.65870e+04 2.05365e+04 -5.60505e+04 Temperature Pressure (bar) Constr. rmsd 3.16803e+02 7.52364e+01 1.86523e-04 DD step 213999 load imb.: force 58.2% Step Time Lambda 214000 4280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32175e+03 6.89189e+03 2.14893e+01 9.14564e-01 -5.70351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79383e+04 -1.20285e+04 -7.67658e+04 2.07263e+04 -5.60395e+04 Temperature Pressure (bar) Constr. rmsd 3.19732e+02 2.40235e+01 1.98640e-04 DD step 214999 load imb.: force 49.1% Step Time Lambda 215000 4300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24481e+03 6.74935e+03 1.17381e+01 3.25574e+00 -5.72991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77358e+04 -1.19346e+04 -7.69603e+04 2.09254e+04 -5.60349e+04 Temperature Pressure (bar) Constr. rmsd 3.22803e+02 5.44425e+01 1.94802e-04 DD step 215999 load imb.: force 46.0% Step Time Lambda 216000 4320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52308e+03 6.74177e+03 2.27269e+01 7.61354e+00 -5.77659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76447e+04 -1.20045e+04 -7.71199e+04 2.06424e+04 -5.64775e+04 Temperature Pressure (bar) Constr. rmsd 3.18437e+02 -3.98106e+01 1.99415e-04 DD step 216999 load imb.: force 54.6% Step Time Lambda 217000 4340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49012e+03 6.64650e+03 2.16282e+01 1.72267e+00 -5.76928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77744e+04 -1.18605e+04 -7.71677e+04 2.12500e+04 -5.59177e+04 Temperature Pressure (bar) Constr. rmsd 3.27810e+02 1.53712e+02 2.07310e-04 DD step 217999 load imb.: force 60.8% Step Time Lambda 218000 4360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41710e+03 6.90197e+03 1.30081e+01 1.76768e+00 -5.72658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82015e+04 -1.19751e+04 -7.71085e+04 2.11366e+04 -5.59719e+04 Temperature Pressure (bar) Constr. rmsd 3.26061e+02 -6.31485e+01 1.91332e-04 DD step 218999 load imb.: force 49.4% Step Time Lambda 219000 4380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41694e+03 6.99591e+03 1.38308e+01 5.09380e-01 -5.73331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79331e+04 -1.19445e+04 -7.67835e+04 2.06562e+04 -5.61273e+04 Temperature Pressure (bar) Constr. rmsd 3.18650e+02 5.81877e+01 1.88220e-04 DD step 219999 load imb.: force 57.2% Step Time Lambda 220000 4400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48780e+03 6.90312e+03 2.95717e+01 3.10505e+00 -5.75927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80778e+04 -1.20023e+04 -7.72493e+04 2.07553e+04 -5.64939e+04 Temperature Pressure (bar) Constr. rmsd 3.20179e+02 -3.27719e+01 1.90531e-04 DD step 220999 load imb.: force 53.2% Step Time Lambda 221000 4420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53565e+03 6.80577e+03 1.55451e+01 2.06920e+00 -5.79251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80766e+04 -1.20265e+04 -7.76692e+04 2.07032e+04 -5.69660e+04 Temperature Pressure (bar) Constr. rmsd 3.19375e+02 -7.82604e+01 1.99205e-04 DD step 221999 load imb.: force 53.0% Step Time Lambda 222000 4440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48602e+03 6.85351e+03 1.23727e+01 4.31882e+00 -5.76644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81603e+04 -1.21263e+04 -7.75948e+04 2.06156e+04 -5.69792e+04 Temperature Pressure (bar) Constr. rmsd 3.18024e+02 7.77889e+01 1.91260e-04 DD step 222999 load imb.: force 54.2% Step Time Lambda 223000 4460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31154e+03 6.96958e+03 2.28865e+01 4.15268e+00 -5.76599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85468e+04 -1.22133e+04 -7.81119e+04 2.08871e+04 -5.72248e+04 Temperature Pressure (bar) Constr. rmsd 3.22212e+02 7.04395e+01 1.98645e-04 DD step 223999 load imb.: force 54.3% Step Time Lambda 224000 4480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34828e+03 6.71179e+03 1.16625e+01 5.93960e+00 -5.75774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82106e+04 -1.19549e+04 -7.76653e+04 2.06082e+04 -5.70570e+04 Temperature Pressure (bar) Constr. rmsd 3.17910e+02 -2.78413e+00 2.05469e-04 DD step 224999 load imb.: force 54.4% Step Time Lambda 225000 4500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29046e+03 6.84073e+03 1.87277e+01 3.75660e+00 -5.73025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82891e+04 -1.19238e+04 -7.73618e+04 2.09770e+04 -5.63847e+04 Temperature Pressure (bar) Constr. rmsd 3.23599e+02 -2.90503e+00 1.99185e-04 DD step 225999 load imb.: force 48.1% Step Time Lambda 226000 4520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19080e+03 7.08710e+03 2.68208e+01 2.49670e+00 -5.72697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82215e+04 -1.20417e+04 -7.72257e+04 2.11542e+04 -5.60715e+04 Temperature Pressure (bar) Constr. rmsd 3.26333e+02 1.57714e+00 2.02978e-04 DD step 226999 load imb.: force 53.5% Step Time Lambda 227000 4540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40519e+03 7.12094e+03 2.21897e+01 1.16371e-01 -5.77390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84005e+04 -1.22312e+04 -7.78223e+04 2.08177e+04 -5.70046e+04 Temperature Pressure (bar) Constr. rmsd 3.21142e+02 -2.35145e+01 1.92666e-04 DD step 227999 load imb.: force 51.0% Step Time Lambda 228000 4560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66956e+03 6.85448e+03 1.63406e+01 2.22049e+00 -5.78247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75972e+04 -1.21069e+04 -7.69862e+04 2.08340e+04 -5.61521e+04 Temperature Pressure (bar) Constr. rmsd 3.21393e+02 2.59722e+01 1.88421e-04 DD step 228999 load imb.: force 44.1% Step Time Lambda 229000 4580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43120e+03 6.90483e+03 2.03990e+01 5.66114e+00 -5.76057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82023e+04 -1.19953e+04 -7.74412e+04 2.06718e+04 -5.67694e+04 Temperature Pressure (bar) Constr. rmsd 3.18890e+02 9.76031e+01 2.27000e-04 DD step 229999 load imb.: force 51.8% Step Time Lambda 230000 4600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41850e+03 6.92908e+03 1.18478e+01 2.23506e+00 -5.77483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80368e+04 -1.19634e+04 -7.73869e+04 2.05365e+04 -5.68504e+04 Temperature Pressure (bar) Constr. rmsd 3.16803e+02 4.93959e+01 2.08642e-04 DD step 230999 load imb.: force 47.0% Step Time Lambda 231000 4620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42721e+03 6.79342e+03 3.20937e+01 5.57493e+00 -5.76373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75236e+04 -1.20384e+04 -7.69411e+04 2.05313e+04 -5.64098e+04 Temperature Pressure (bar) Constr. rmsd 3.16723e+02 -6.58515e+01 2.00673e-04 DD step 231999 load imb.: force 53.1% Step Time Lambda 232000 4640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39897e+03 6.72186e+03 6.27599e+00 5.63467e+00 -5.81041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77060e+04 -1.19138e+04 -7.75912e+04 2.09498e+04 -5.66414e+04 Temperature Pressure (bar) Constr. rmsd 3.23179e+02 -3.10085e+01 1.88155e-04 DD step 232999 load imb.: force 44.4% Step Time Lambda 233000 4660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29868e+03 6.70585e+03 1.85884e+01 1.16501e+01 -5.84073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77340e+04 -1.19288e+04 -7.80353e+04 2.10722e+04 -5.69631e+04 Temperature Pressure (bar) Constr. rmsd 3.25068e+02 6.68009e+01 1.99855e-04 DD step 233999 load imb.: force 44.4% Step Time Lambda 234000 4680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38068e+03 6.93522e+03 1.52140e+01 1.89426e+00 -5.76219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84184e+04 -1.20624e+04 -7.77697e+04 2.09145e+04 -5.68551e+04 Temperature Pressure (bar) Constr. rmsd 3.22635e+02 -1.35304e+01 2.13212e-04 DD step 234999 load imb.: force 48.1% Step Time Lambda 235000 4700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46047e+03 6.86022e+03 2.55367e+01 2.54145e+00 -5.78272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80637e+04 -1.20896e+04 -7.76317e+04 2.11270e+04 -5.65048e+04 Temperature Pressure (bar) Constr. rmsd 3.25912e+02 8.42316e+01 1.98523e-04 DD step 235999 load imb.: force 43.1% Step Time Lambda 236000 4720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31596e+03 6.82395e+03 2.08292e+01 1.59125e+00 -5.74267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81630e+04 -1.20282e+04 -7.74556e+04 2.10501e+04 -5.64055e+04 Temperature Pressure (bar) Constr. rmsd 3.24726e+02 -4.87792e+00 2.02909e-04 DD step 236999 load imb.: force 44.4% Step Time Lambda 237000 4740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38649e+03 6.88542e+03 1.44037e+01 2.48366e+00 -5.78872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81007e+04 -1.19797e+04 -7.76788e+04 2.06625e+04 -5.70163e+04 Temperature Pressure (bar) Constr. rmsd 3.18748e+02 -5.96019e+01 1.85078e-04 DD step 237999 load imb.: force 52.9% Step Time Lambda 238000 4760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45895e+03 6.89348e+03 2.09303e+01 1.33051e+00 -5.76304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79693e+04 -1.21343e+04 -7.73593e+04 2.04489e+04 -5.69104e+04 Temperature Pressure (bar) Constr. rmsd 3.15452e+02 -4.01019e+01 1.79989e-04 DD step 238999 load imb.: force 48.0% Step Time Lambda 239000 4780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29523e+03 6.79305e+03 2.01762e+01 1.31662e+00 -5.80045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84028e+04 -1.20519e+04 -7.83494e+04 2.05622e+04 -5.77872e+04 Temperature Pressure (bar) Constr. rmsd 3.17201e+02 8.12176e-01 1.72800e-04 DD step 239999 load imb.: force 60.5% Step Time Lambda 240000 4800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31258e+03 6.65122e+03 2.01793e+01 3.51106e+00 -5.77771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75920e+04 -1.19111e+04 -7.72927e+04 2.05497e+04 -5.67431e+04 Temperature Pressure (bar) Constr. rmsd 3.17006e+02 -7.63878e+00 1.82821e-04 DD step 240999 load imb.: force 51.2% Step Time Lambda 241000 4820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47825e+03 6.85533e+03 6.24678e+00 9.43158e-01 -5.77912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83288e+04 -1.21213e+04 -7.79006e+04 2.08934e+04 -5.70071e+04 Temperature Pressure (bar) Constr. rmsd 3.22310e+02 -3.52661e+01 2.02437e-04 DD step 241999 load imb.: force 51.2% Step Time Lambda 242000 4840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36906e+03 6.81961e+03 2.46345e+01 9.68665e-01 -5.77049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80000e+04 -1.19488e+04 -7.74394e+04 2.06033e+04 -5.68361e+04 Temperature Pressure (bar) Constr. rmsd 3.17834e+02 -2.29144e+01 1.99276e-04 DD step 242999 load imb.: force 50.8% Step Time Lambda 243000 4860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41257e+03 6.79773e+03 2.60178e+01 1.13317e+01 -5.74821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78705e+04 -1.21418e+04 -7.72468e+04 2.07727e+04 -5.64741e+04 Temperature Pressure (bar) Constr. rmsd 3.20447e+02 6.20092e-02 1.94876e-04 DD step 243999 load imb.: force 51.4% Step Time Lambda 244000 4880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44721e+03 6.83127e+03 1.34305e+01 1.56622e+00 -5.73723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80856e+04 -1.21007e+04 -7.72651e+04 2.07023e+04 -5.65628e+04 Temperature Pressure (bar) Constr. rmsd 3.19362e+02 6.59340e+00 1.89083e-04 DD step 244999 load imb.: force 48.9% Step Time Lambda 245000 4900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28809e+03 7.01989e+03 1.57631e+01 3.76701e+00 -5.80707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81249e+04 -1.19798e+04 -7.78480e+04 2.06214e+04 -5.72266e+04 Temperature Pressure (bar) Constr. rmsd 3.18113e+02 1.34161e+02 1.89679e-04 DD step 245999 load imb.: force 52.2% Step Time Lambda 246000 4920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33024e+03 6.99983e+03 1.90779e+01 2.55285e+00 -5.70188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81913e+04 -1.20692e+04 -7.69276e+04 2.11260e+04 -5.58016e+04 Temperature Pressure (bar) Constr. rmsd 3.25898e+02 4.57852e+01 1.99577e-04 DD step 246999 load imb.: force 50.8% Step Time Lambda 247000 4940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49449e+03 6.73981e+03 2.02957e+01 1.96009e+00 -5.76077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80132e+04 -1.21560e+04 -7.75203e+04 2.07484e+04 -5.67719e+04 Temperature Pressure (bar) Constr. rmsd 3.20072e+02 1.53394e+02 2.00299e-04 DD step 247999 load imb.: force 46.4% Step Time Lambda 248000 4960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28533e+03 7.09739e+03 1.72098e+01 5.19698e+00 -5.73683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85823e+04 -1.21167e+04 -7.76622e+04 2.08399e+04 -5.68222e+04 Temperature Pressure (bar) Constr. rmsd 3.21484e+02 1.49478e+02 2.05380e-04 DD step 248999 load imb.: force 44.3% Step Time Lambda 249000 4980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10230e+03 6.75937e+03 2.28782e+01 2.43712e+00 -5.75997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82761e+04 -1.19763e+04 -7.79651e+04 2.07201e+04 -5.72450e+04 Temperature Pressure (bar) Constr. rmsd 3.19635e+02 2.28487e+01 1.82797e-04 DD step 249999 load imb.: force 53.7% Step Time Lambda 250000 5000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45317e+03 6.76699e+03 1.53055e+01 4.89781e+00 -5.77661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80827e+04 -1.20213e+04 -7.76298e+04 2.06258e+04 -5.70040e+04 Temperature Pressure (bar) Constr. rmsd 3.18182e+02 -2.59332e+01 1.91431e-04 DD step 250999 load imb.: force 44.2% Step Time Lambda 251000 5020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53274e+03 6.85446e+03 1.47855e+01 2.13916e+00 -5.77938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75332e+04 -1.19355e+04 -7.68585e+04 2.08709e+04 -5.59876e+04 Temperature Pressure (bar) Constr. rmsd 3.21962e+02 -5.28458e+01 1.79025e-04 DD step 251999 load imb.: force 45.1% Step Time Lambda 252000 5040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30886e+03 6.99928e+03 2.37472e+01 1.97311e+00 -5.77245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81812e+04 -1.20560e+04 -7.76279e+04 2.08421e+04 -5.67858e+04 Temperature Pressure (bar) Constr. rmsd 3.21518e+02 1.15179e+02 1.94793e-04 DD step 252999 load imb.: force 47.5% Step Time Lambda 253000 5060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41177e+03 6.92444e+03 1.93410e+01 4.48869e-01 -5.75105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81493e+04 -1.20164e+04 -7.73203e+04 2.06134e+04 -5.67069e+04 Temperature Pressure (bar) Constr. rmsd 3.17989e+02 -9.65152e+01 1.93961e-04 DD step 253999 load imb.: force 47.5% Step Time Lambda 254000 5080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59265e+03 6.85718e+03 2.95610e+01 3.94955e+00 -5.77488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81862e+04 -1.20592e+04 -7.75109e+04 2.05030e+04 -5.70079e+04 Temperature Pressure (bar) Constr. rmsd 3.16287e+02 1.14418e+01 1.94011e-04 DD step 254999 load imb.: force 56.6% Step Time Lambda 255000 5100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44675e+03 6.88471e+03 3.10007e+01 3.13517e+00 -5.79405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82204e+04 -1.20143e+04 -7.78095e+04 2.04087e+04 -5.74008e+04 Temperature Pressure (bar) Constr. rmsd 3.14832e+02 5.04438e+01 1.90659e-04 DD step 255999 load imb.: force 51.0% Step Time Lambda 256000 5120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61770e+03 6.88452e+03 3.01102e+01 2.67210e+00 -5.76495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81103e+04 -1.22358e+04 -7.74606e+04 2.06134e+04 -5.68473e+04 Temperature Pressure (bar) Constr. rmsd 3.17989e+02 -8.91273e+00 1.91377e-04 DD step 256999 load imb.: force 51.7% Step Time Lambda 257000 5140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47700e+03 6.87162e+03 1.95496e+01 2.77573e+00 -5.72947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81857e+04 -1.20149e+04 -7.71243e+04 2.07872e+04 -5.63371e+04 Temperature Pressure (bar) Constr. rmsd 3.20671e+02 -7.96922e+00 1.91962e-04 DD step 257999 load imb.: force 68.8% Step Time Lambda 258000 5160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51076e+03 6.95371e+03 1.57866e+01 1.30736e+00 -5.76403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84608e+04 -1.21824e+04 -7.78019e+04 2.09280e+04 -5.68739e+04 Temperature Pressure (bar) Constr. rmsd 3.22843e+02 7.78435e+01 1.97003e-04 DD step 258999 load imb.: force 51.1% Step Time Lambda 259000 5180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45542e+03 6.89329e+03 1.61099e+01 2.49798e+00 -5.79687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82028e+04 -1.20583e+04 -7.78626e+04 2.06893e+04 -5.71733e+04 Temperature Pressure (bar) Constr. rmsd 3.19161e+02 -1.80839e+00 2.00481e-04 DD step 259999 load imb.: force 49.2% Step Time Lambda 260000 5200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59155e+03 6.65233e+03 1.40554e+01 1.92294e+00 -5.76568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84384e+04 -1.20765e+04 -7.79119e+04 2.08970e+04 -5.70149e+04 Temperature Pressure (bar) Constr. rmsd 3.22365e+02 1.31447e+01 2.08740e-04 DD step 260999 load imb.: force 49.3% Step Time Lambda 261000 5220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36114e+03 6.83070e+03 1.23114e+01 2.65800e+00 -5.75488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79591e+04 -1.19665e+04 -7.72677e+04 2.08880e+04 -5.63797e+04 Temperature Pressure (bar) Constr. rmsd 3.22225e+02 -3.40561e+01 1.90063e-04 DD step 261999 load imb.: force 53.3% Step Time Lambda 262000 5240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40349e+03 6.76194e+03 1.88450e+01 2.61544e-01 -5.76081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80549e+04 -1.19912e+04 -7.74697e+04 2.01642e+04 -5.73055e+04 Temperature Pressure (bar) Constr. rmsd 3.11060e+02 3.46998e+01 2.04735e-04 DD step 262999 load imb.: force 51.6% Step Time Lambda 263000 5260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47768e+03 6.63469e+03 1.35036e+01 3.66773e+00 -5.79278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74481e+04 -1.18098e+04 -7.70562e+04 2.09240e+04 -5.61322e+04 Temperature Pressure (bar) Constr. rmsd 3.22781e+02 9.89865e+01 1.87193e-04 DD step 263999 load imb.: force 48.1% Step Time Lambda 264000 5280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34428e+03 6.85557e+03 1.97281e+01 4.41524e+00 -5.78017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79096e+04 -1.19884e+04 -7.74758e+04 2.08785e+04 -5.65972e+04 Temperature Pressure (bar) Constr. rmsd 3.22080e+02 9.73593e+00 1.95425e-04 DD step 264999 load imb.: force 45.8% Step Time Lambda 265000 5300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22600e+03 6.67637e+03 1.99023e+01 2.99141e+00 -5.72837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77092e+04 -1.20013e+04 -7.70689e+04 2.07358e+04 -5.63332e+04 Temperature Pressure (bar) Constr. rmsd 3.19877e+02 9.92158e+01 1.82972e-04 DD step 265999 load imb.: force 53.0% Step Time Lambda 266000 5320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42181e+03 6.81374e+03 1.51599e+01 4.54632e+00 -5.75156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83367e+04 -1.21274e+04 -7.77245e+04 2.08724e+04 -5.68522e+04 Temperature Pressure (bar) Constr. rmsd 3.21985e+02 -1.77564e+01 1.85098e-04 DD step 266999 load imb.: force 46.7% Step Time Lambda 267000 5340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50348e+03 6.60396e+03 1.47629e+01 1.48861e+00 -5.73467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81484e+04 -1.19574e+04 -7.73289e+04 2.08329e+04 -5.64959e+04 Temperature Pressure (bar) Constr. rmsd 3.21377e+02 6.57096e+01 1.92031e-04 DD step 267999 load imb.: force 48.8% Step Time Lambda 268000 5360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42616e+03 6.79999e+03 2.16779e+01 1.77949e+00 -5.73014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77146e+04 -1.19683e+04 -7.67347e+04 2.05317e+04 -5.62030e+04 Temperature Pressure (bar) Constr. rmsd 3.16729e+02 1.78698e+01 1.96742e-04 DD step 268999 load imb.: force 38.5% Step Time Lambda 269000 5380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46296e+03 6.75419e+03 1.72070e+01 2.56270e+00 -5.71961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78742e+04 -1.21010e+04 -7.69345e+04 2.13921e+04 -5.55424e+04 Temperature Pressure (bar) Constr. rmsd 3.30002e+02 2.71425e+01 2.00494e-04 DD step 269999 load imb.: force 46.0% Step Time Lambda 270000 5400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24018e+03 6.72501e+03 2.27323e+01 2.93550e+00 -5.75735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79359e+04 -1.19295e+04 -7.74480e+04 2.09927e+04 -5.64553e+04 Temperature Pressure (bar) Constr. rmsd 3.23841e+02 6.43325e+01 2.18858e-04 DD step 270999 load imb.: force 43.9% Step Time Lambda 271000 5420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36506e+03 6.77495e+03 1.10155e+01 1.68360e+00 -5.70021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81842e+04 -1.19855e+04 -7.70190e+04 2.07518e+04 -5.62672e+04 Temperature Pressure (bar) Constr. rmsd 3.20125e+02 -2.18240e+01 1.72704e-04 DD step 271999 load imb.: force 45.4% Step Time Lambda 272000 5440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42569e+03 6.85278e+03 2.73696e+01 9.99362e+00 -5.78495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81952e+04 -1.19972e+04 -7.77261e+04 2.09935e+04 -5.67326e+04 Temperature Pressure (bar) Constr. rmsd 3.23853e+02 6.35701e+01 2.04883e-04 DD step 272999 load imb.: force 51.8% Step Time Lambda 273000 5460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27371e+03 7.03497e+03 9.81541e+00 2.81176e+00 -5.73778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85799e+04 -1.20763e+04 -7.77127e+04 2.07062e+04 -5.70065e+04 Temperature Pressure (bar) Constr. rmsd 3.19421e+02 -4.09627e+00 1.98555e-04 DD step 273999 load imb.: force 45.7% Step Time Lambda 274000 5480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18913e+03 6.83973e+03 1.67572e+01 1.16901e+00 -5.74275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83433e+04 -1.21148e+04 -7.78388e+04 2.05645e+04 -5.72743e+04 Temperature Pressure (bar) Constr. rmsd 3.17235e+02 1.99181e+01 2.01982e-04 DD step 274999 load imb.: force 44.5% Step Time Lambda 275000 5500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39775e+03 7.04981e+03 1.91184e+01 6.94978e+00 -5.73777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86639e+04 -1.21270e+04 -7.76949e+04 2.08236e+04 -5.68713e+04 Temperature Pressure (bar) Constr. rmsd 3.21232e+02 9.26739e+01 1.99010e-04 DD step 275999 load imb.: force 46.3% Step Time Lambda 276000 5520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33073e+03 6.88957e+03 1.08106e+01 5.75793e+00 -5.76852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80674e+04 -1.21566e+04 -7.76723e+04 2.07220e+04 -5.69503e+04 Temperature Pressure (bar) Constr. rmsd 3.19666e+02 4.55974e+01 1.87443e-04 DD step 276999 load imb.: force 40.4% Step Time Lambda 277000 5540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43118e+03 6.92232e+03 1.64073e+01 4.79655e+00 -5.80679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80568e+04 -1.21579e+04 -7.79079e+04 2.10299e+04 -5.68781e+04 Temperature Pressure (bar) Constr. rmsd 3.24414e+02 -1.03665e+02 1.99492e-04 DD step 277999 load imb.: force 57.5% Step Time Lambda 278000 5560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53870e+03 6.83588e+03 1.16351e+01 1.96109e+00 -5.75020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80634e+04 -1.20246e+04 -7.72018e+04 2.05746e+04 -5.66272e+04 Temperature Pressure (bar) Constr. rmsd 3.17392e+02 6.15717e+00 1.95504e-04 DD step 278999 load imb.: force 41.3% Step Time Lambda 279000 5580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53393e+03 6.90411e+03 1.70412e+01 1.03550e+00 -5.77314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78925e+04 -1.19999e+04 -7.71677e+04 2.09563e+04 -5.62114e+04 Temperature Pressure (bar) Constr. rmsd 3.23280e+02 8.36126e+01 2.05554e-04 DD step 279999 load imb.: force 49.4% Step Time Lambda 280000 5600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38480e+03 6.80161e+03 1.84286e+01 1.74306e+00 -5.74092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80086e+04 -1.19280e+04 -7.71392e+04 2.08770e+04 -5.62622e+04 Temperature Pressure (bar) Constr. rmsd 3.22056e+02 1.01185e+02 1.92887e-04 DD step 280999 load imb.: force 47.6% Step Time Lambda 281000 5620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36040e+03 6.86773e+03 2.38247e+01 2.02198e+00 -5.76188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79087e+04 -1.19369e+04 -7.72104e+04 2.11237e+04 -5.60867e+04 Temperature Pressure (bar) Constr. rmsd 3.25862e+02 -2.27013e+01 1.94794e-04 DD step 281999 load imb.: force 51.7% Step Time Lambda 282000 5640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48856e+03 6.69716e+03 1.85252e+01 2.49370e+00 -5.76066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74533e+04 -1.19052e+04 -7.67583e+04 2.09316e+04 -5.58267e+04 Temperature Pressure (bar) Constr. rmsd 3.22899e+02 -3.40152e+01 2.22469e-04 DD step 282999 load imb.: force 48.2% Step Time Lambda 283000 5660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44706e+03 6.71978e+03 1.57735e+01 1.37431e+00 -5.81314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77789e+04 -1.19746e+04 -7.77008e+04 2.06680e+04 -5.70328e+04 Temperature Pressure (bar) Constr. rmsd 3.18832e+02 -9.38920e+01 1.99872e-04 DD step 283999 load imb.: force 43.6% Step Time Lambda 284000 5680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47924e+03 6.88158e+03 1.94806e+01 1.69450e+00 -5.75789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79150e+04 -1.20947e+04 -7.72065e+04 2.05783e+04 -5.66282e+04 Temperature Pressure (bar) Constr. rmsd 3.17449e+02 -9.54901e+01 1.97677e-04 DD step 284999 load imb.: force 47.9% Step Time Lambda 285000 5700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50938e+03 6.85974e+03 1.83248e+01 8.55752e-01 -5.72758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81083e+04 -1.20592e+04 -7.70549e+04 2.10894e+04 -5.59655e+04 Temperature Pressure (bar) Constr. rmsd 3.25333e+02 1.25131e+02 1.91028e-04 DD step 285999 load imb.: force 49.5% Step Time Lambda 286000 5720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36779e+03 7.04707e+03 3.32245e+01 1.46795e+00 -5.71497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84340e+04 -1.20997e+04 -7.72338e+04 2.06918e+04 -5.65420e+04 Temperature Pressure (bar) Constr. rmsd 3.19199e+02 2.71565e+00 1.92695e-04 DD step 286999 load imb.: force 39.9% Step Time Lambda 287000 5740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46131e+03 6.94887e+03 1.71312e+01 1.27442e+00 -5.75219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83214e+04 -1.20419e+04 -7.74566e+04 2.10685e+04 -5.63881e+04 Temperature Pressure (bar) Constr. rmsd 3.25011e+02 5.53419e+01 1.94025e-04 DD step 287999 load imb.: force 47.6% Step Time Lambda 288000 5760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41243e+03 6.77252e+03 2.11218e+01 1.42659e+00 -5.75105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75329e+04 -1.19330e+04 -7.67689e+04 2.06265e+04 -5.61424e+04 Temperature Pressure (bar) Constr. rmsd 3.18192e+02 -6.99453e+01 2.00553e-04 DD step 288999 load imb.: force 52.2% Step Time Lambda 289000 5780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35064e+03 7.01105e+03 1.66594e+01 2.52387e+00 -5.77518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80768e+04 -1.22324e+04 -7.76801e+04 2.10360e+04 -5.66441e+04 Temperature Pressure (bar) Constr. rmsd 3.24508e+02 -6.65657e+00 2.13681e-04 DD step 289999 load imb.: force 44.5% Step Time Lambda 290000 5800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46634e+03 6.75331e+03 1.92508e+01 6.33219e+00 -5.77208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79460e+04 -1.19423e+04 -7.73639e+04 2.07220e+04 -5.66419e+04 Temperature Pressure (bar) Constr. rmsd 3.19665e+02 -7.94670e+01 2.19028e-04 DD step 290999 load imb.: force 41.2% Step Time Lambda 291000 5820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31424e+03 6.86579e+03 1.04567e+01 7.15624e+00 -5.79169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81481e+04 -1.21104e+04 -7.79778e+04 2.10878e+04 -5.68900e+04 Temperature Pressure (bar) Constr. rmsd 3.25308e+02 -5.42126e+01 1.99311e-04 DD step 291999 load imb.: force 42.2% Step Time Lambda 292000 5840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24483e+03 6.84540e+03 2.08717e+01 7.10349e+00 -5.70713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76304e+04 -1.19481e+04 -7.65315e+04 2.03504e+04 -5.61812e+04 Temperature Pressure (bar) Constr. rmsd 3.13933e+02 -3.96501e+01 1.83645e-04 DD step 292999 load imb.: force 46.7% Step Time Lambda 293000 5860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47618e+03 6.88765e+03 1.29598e+01 7.87589e-01 -5.76152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78072e+04 -1.20154e+04 -7.70603e+04 2.11401e+04 -5.59202e+04 Temperature Pressure (bar) Constr. rmsd 3.26115e+02 -1.03469e+02 1.93742e-04 DD step 293999 load imb.: force 44.4% Step Time Lambda 294000 5880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48670e+03 6.94815e+03 1.92865e+01 1.87119e+00 -5.72879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84884e+04 -1.21831e+04 -7.75034e+04 2.06805e+04 -5.68229e+04 Temperature Pressure (bar) Constr. rmsd 3.19024e+02 8.56027e+01 1.92722e-04 DD step 294999 load imb.: force 51.5% Step Time Lambda 295000 5900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51779e+03 6.82011e+03 3.00744e+01 3.33261e+00 -5.75078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81272e+04 -1.20205e+04 -7.72842e+04 2.04791e+04 -5.68050e+04 Temperature Pressure (bar) Constr. rmsd 3.15919e+02 3.42244e+01 1.89790e-04 DD step 295999 load imb.: force 46.1% Step Time Lambda 296000 5920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27294e+03 6.92283e+03 1.19357e+01 6.86984e-01 -5.77034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81716e+04 -1.20303e+04 -7.76969e+04 2.06961e+04 -5.70009e+04 Temperature Pressure (bar) Constr. rmsd 3.19265e+02 4.11391e+01 1.89547e-04 DD step 296999 load imb.: force 45.3% Step Time Lambda 297000 5940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29804e+03 6.94595e+03 3.26281e+01 6.31864e-01 -5.77864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82247e+04 -1.20358e+04 -7.77697e+04 2.10385e+04 -5.67312e+04 Temperature Pressure (bar) Constr. rmsd 3.24547e+02 -2.41191e+01 1.86124e-04 DD step 297999 load imb.: force 49.7% Step Time Lambda 298000 5960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54354e+03 6.99041e+03 1.31487e+01 8.65940e-01 -5.75777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80896e+04 -1.21158e+04 -7.72351e+04 2.06995e+04 -5.65356e+04 Temperature Pressure (bar) Constr. rmsd 3.19318e+02 2.09936e+01 1.99957e-04 DD step 298999 load imb.: force 42.7% Step Time Lambda 299000 5980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54118e+03 6.82092e+03 2.21338e+01 1.24074e+00 -5.75994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83371e+04 -1.20039e+04 -7.75550e+04 2.06322e+04 -5.69228e+04 Temperature Pressure (bar) Constr. rmsd 3.18279e+02 -2.93839e+01 1.92493e-04 DD step 299999 load imb.: force 52.4% Step Time Lambda 300000 6000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44414e+03 6.83738e+03 2.24461e+01 3.70741e+00 -5.76145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75579e+04 -1.19479e+04 -7.68125e+04 2.10151e+04 -5.57974e+04 Temperature Pressure (bar) Constr. rmsd 3.24187e+02 2.06505e+01 1.92550e-04 DD step 300999 load imb.: force 42.7% Step Time Lambda 301000 6020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59038e+03 6.87691e+03 2.14779e+01 2.18693e+00 -5.74229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83425e+04 -1.21698e+04 -7.74443e+04 2.07059e+04 -5.67384e+04 Temperature Pressure (bar) Constr. rmsd 3.19417e+02 -7.63496e+00 1.84933e-04 DD step 301999 load imb.: force 44.6% Step Time Lambda 302000 6040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.79738e+03 6.88141e+03 1.53536e+01 4.05748e+00 -5.73798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81858e+04 -1.22914e+04 -7.71589e+04 2.05921e+04 -5.65668e+04 Temperature Pressure (bar) Constr. rmsd 3.17661e+02 -3.53862e+01 1.92138e-04 DD step 302999 load imb.: force 48.2% Step Time Lambda 303000 6060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53820e+03 6.89790e+03 1.23695e+01 3.72652e+00 -5.72858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77695e+04 -1.21383e+04 -7.67414e+04 2.06116e+04 -5.61298e+04 Temperature Pressure (bar) Constr. rmsd 3.17963e+02 -2.03292e+01 2.13329e-04 DD step 303999 load imb.: force 45.1% Step Time Lambda 304000 6080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24613e+03 7.04683e+03 1.06378e+01 3.74369e+00 -5.76062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82083e+04 -1.19686e+04 -7.74758e+04 2.10857e+04 -5.63900e+04 Temperature Pressure (bar) Constr. rmsd 3.25276e+02 -1.99216e+01 2.05200e-04 DD step 304999 load imb.: force 44.4% Step Time Lambda 305000 6100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58197e+03 6.86906e+03 1.70668e+01 3.05779e+00 -5.75591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82283e+04 -1.20570e+04 -7.73732e+04 2.06579e+04 -5.67153e+04 Temperature Pressure (bar) Constr. rmsd 3.18677e+02 1.33402e+02 1.98439e-04 DD step 305999 load imb.: force 49.2% Step Time Lambda 306000 6120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35493e+03 6.89867e+03 1.99798e+01 4.87141e+00 -5.75237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83286e+04 -1.19660e+04 -7.75399e+04 2.06562e+04 -5.68837e+04 Temperature Pressure (bar) Constr. rmsd 3.18650e+02 4.30724e+01 1.74548e-04 DD step 306999 load imb.: force 46.3% Step Time Lambda 307000 6140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.68098e+03 6.81500e+03 2.07248e+01 1.20487e+00 -5.69756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80657e+04 -1.21638e+04 -7.66872e+04 2.08891e+04 -5.57981e+04 Temperature Pressure (bar) Constr. rmsd 3.22242e+02 2.46941e+01 1.85585e-04 DD step 307999 load imb.: force 48.4% Step Time Lambda 308000 6160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33545e+03 6.80222e+03 2.86361e+01 3.30885e+00 -5.75322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75893e+04 -1.18718e+04 -7.68237e+04 2.08025e+04 -5.60212e+04 Temperature Pressure (bar) Constr. rmsd 3.20907e+02 9.45304e+00 1.92652e-04 DD step 308999 load imb.: force 46.2% Step Time Lambda 309000 6180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29020e+03 6.92867e+03 2.68673e+01 7.06312e+00 -5.74520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83766e+04 -1.21919e+04 -7.77677e+04 2.06457e+04 -5.71220e+04 Temperature Pressure (bar) Constr. rmsd 3.18488e+02 -4.19165e+01 1.78501e-04 DD step 309999 load imb.: force 42.2% Step Time Lambda 310000 6200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40151e+03 6.92854e+03 3.22167e+01 3.46337e+00 -5.79921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76743e+04 -1.21448e+04 -7.74454e+04 2.07864e+04 -5.66590e+04 Temperature Pressure (bar) Constr. rmsd 3.20659e+02 -3.82421e+00 1.89913e-04 DD step 310999 load imb.: force 48.6% Step Time Lambda 311000 6220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19025e+03 6.92210e+03 1.41525e+01 1.31623e+00 -5.74522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82227e+04 -1.19111e+04 -7.74581e+04 2.08636e+04 -5.65945e+04 Temperature Pressure (bar) Constr. rmsd 3.21850e+02 1.27829e+02 1.86150e-04 DD step 311999 load imb.: force 47.5% Step Time Lambda 312000 6240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22904e+03 7.00238e+03 2.02569e+01 6.11830e+00 -5.71824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85303e+04 -1.20780e+04 -7.75328e+04 2.09034e+04 -5.66294e+04 Temperature Pressure (bar) Constr. rmsd 3.22463e+02 3.33981e+01 1.86616e-04 DD step 312999 load imb.: force 47.7% Step Time Lambda 313000 6260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33056e+03 7.11427e+03 1.66490e+01 2.80094e+00 -5.74387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83484e+04 -1.20953e+04 -7.74181e+04 2.03997e+04 -5.70184e+04 Temperature Pressure (bar) Constr. rmsd 3.14693e+02 -7.37953e+01 2.04236e-04 DD step 313999 load imb.: force 41.6% Step Time Lambda 314000 6280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27693e+03 6.88301e+03 1.24880e+01 2.85033e+00 -5.78826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79971e+04 -1.20271e+04 -7.77315e+04 2.09993e+04 -5.67322e+04 Temperature Pressure (bar) Constr. rmsd 3.23942e+02 4.47899e+00 2.04182e-04 DD step 314999 load imb.: force 44.4% Step Time Lambda 315000 6300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28672e+03 7.08190e+03 2.23727e+01 2.64913e+00 -5.73189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85977e+04 -1.20341e+04 -7.75570e+04 2.10600e+04 -5.64970e+04 Temperature Pressure (bar) Constr. rmsd 3.24879e+02 7.84010e+01 2.09379e-04 DD step 315999 load imb.: force 39.2% Step Time Lambda 316000 6320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34749e+03 6.96282e+03 1.42092e+01 1.16173e+00 -5.79400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81154e+04 -1.20555e+04 -7.77852e+04 2.09875e+04 -5.67977e+04 Temperature Pressure (bar) Constr. rmsd 3.23761e+02 -3.31454e+01 2.01968e-04 DD step 316999 load imb.: force 41.0% Step Time Lambda 317000 6340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39847e+03 6.67022e+03 1.68520e+01 4.47514e-01 -5.79782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78264e+04 -1.18456e+04 -7.75643e+04 2.12576e+04 -5.63067e+04 Temperature Pressure (bar) Constr. rmsd 3.27927e+02 2.08895e+01 2.00865e-04 DD step 317999 load imb.: force 34.4% Step Time Lambda 318000 6360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34884e+03 6.83925e+03 3.97099e+01 4.58350e+00 -5.73417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80538e+04 -1.20497e+04 -7.72128e+04 2.05084e+04 -5.67044e+04 Temperature Pressure (bar) Constr. rmsd 3.16371e+02 3.07572e+01 1.77222e-04 DD step 318999 load imb.: force 43.5% Step Time Lambda 319000 6380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50776e+03 7.00702e+03 2.01017e+01 1.63260e+00 -5.75100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86619e+04 -1.22261e+04 -7.78614e+04 2.06447e+04 -5.72167e+04 Temperature Pressure (bar) Constr. rmsd 3.18473e+02 3.25477e+01 2.05093e-04 DD step 319999 load imb.: force 41.2% Step Time Lambda 320000 6400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40528e+03 6.84925e+03 2.22587e+01 4.05405e+00 -5.79708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77948e+04 -1.20377e+04 -7.75224e+04 2.05694e+04 -5.69530e+04 Temperature Pressure (bar) Constr. rmsd 3.17311e+02 -8.28655e+01 1.94877e-04 DD step 320999 load imb.: force 44.5% Step Time Lambda 321000 6420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50595e+03 6.91483e+03 2.42708e+01 9.25711e-01 -5.79862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82289e+04 -1.18892e+04 -7.76583e+04 2.07407e+04 -5.69177e+04 Temperature Pressure (bar) Constr. rmsd 3.19953e+02 5.60474e+01 1.91643e-04 DD step 321999 load imb.: force 39.2% Step Time Lambda 322000 6440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47375e+03 6.84433e+03 2.01476e+01 4.25930e+00 -5.78122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79901e+04 -1.19212e+04 -7.73811e+04 2.09303e+04 -5.64508e+04 Temperature Pressure (bar) Constr. rmsd 3.22879e+02 4.21382e+01 1.96573e-04 Writing checkpoint, step 322400 at Fri Dec 19 17:17:52 2014 DD step 322999 load imb.: force 41.3% Step Time Lambda 323000 6460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51230e+03 7.00273e+03 2.74044e+01 8.58969e+00 -5.79627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81140e+04 -1.20511e+04 -7.75768e+04 2.06146e+04 -5.69623e+04 Temperature Pressure (bar) Constr. rmsd 3.18008e+02 3.86108e-01 1.91030e-04 DD step 323999 load imb.: force 38.8% Step Time Lambda 324000 6480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31102e+03 6.77988e+03 3.24163e+01 1.82461e+00 -5.69929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81286e+04 -1.20004e+04 -7.69968e+04 2.06414e+04 -5.63554e+04 Temperature Pressure (bar) Constr. rmsd 3.18422e+02 -1.46298e+01 1.99746e-04 DD step 324999 load imb.: force 45.1% Step Time Lambda 325000 6500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57937e+03 6.75574e+03 2.82399e+01 1.96121e+00 -5.78537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74095e+04 -1.20134e+04 -7.69113e+04 2.08825e+04 -5.60288e+04 Temperature Pressure (bar) Constr. rmsd 3.22141e+02 -4.88969e+01 1.83035e-04 DD step 325999 load imb.: force 42.8% Step Time Lambda 326000 6520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44031e+03 6.87979e+03 1.70786e+01 2.80300e+00 -5.80167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74919e+04 -1.20653e+04 -7.72338e+04 2.07658e+04 -5.64680e+04 Temperature Pressure (bar) Constr. rmsd 3.20341e+02 -1.03431e+02 1.85198e-04 DD step 326999 load imb.: force 40.3% Step Time Lambda 327000 6540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33074e+03 6.93372e+03 1.75164e+01 2.80199e+00 -5.78806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83719e+04 -1.20169e+04 -7.79847e+04 2.05944e+04 -5.73902e+04 Temperature Pressure (bar) Constr. rmsd 3.17697e+02 8.68001e+01 1.88677e-04 DD step 327999 load imb.: force 40.6% Step Time Lambda 328000 6560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40114e+03 7.03717e+03 5.54831e+01 4.18373e+00 -5.81174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86157e+04 -1.21585e+04 -7.83937e+04 2.02841e+04 -5.81096e+04 Temperature Pressure (bar) Constr. rmsd 3.12910e+02 -2.59111e+01 1.89360e-04 DD step 328999 load imb.: force 43.8% Step Time Lambda 329000 6580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42968e+03 6.96010e+03 1.59556e+01 1.00374e+00 -5.78137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83353e+04 -1.20855e+04 -7.78279e+04 2.07174e+04 -5.71105e+04 Temperature Pressure (bar) Constr. rmsd 3.19594e+02 1.18435e+02 1.85185e-04 DD step 329999 load imb.: force 42.8% Step Time Lambda 330000 6600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42962e+03 6.98545e+03 1.90852e+01 9.47533e-01 -5.78806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75829e+04 -1.19961e+04 -7.70246e+04 2.08154e+04 -5.62091e+04 Temperature Pressure (bar) Constr. rmsd 3.21106e+02 -1.27726e+02 1.84733e-04 DD step 330999 load imb.: force 36.2% Step Time Lambda 331000 6620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58266e+03 6.86888e+03 3.54809e+01 6.10357e+00 -5.79165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78743e+04 -1.20804e+04 -7.73781e+04 2.12716e+04 -5.61064e+04 Temperature Pressure (bar) Constr. rmsd 3.28144e+02 -3.61946e+01 2.00344e-04 DD step 331999 load imb.: force 38.5% Step Time Lambda 332000 6640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35804e+03 6.90610e+03 2.84021e+01 2.70808e+00 -5.76176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81690e+04 -1.19848e+04 -7.74762e+04 2.12095e+04 -5.62667e+04 Temperature Pressure (bar) Constr. rmsd 3.27185e+02 -7.76708e+01 1.97838e-04 DD step 332999 load imb.: force 40.7% Step Time Lambda 333000 6660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29426e+03 6.88936e+03 3.29256e+01 5.45788e+00 -5.77664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78926e+04 -1.20244e+04 -7.74614e+04 2.11150e+04 -5.63463e+04 Temperature Pressure (bar) Constr. rmsd 3.25728e+02 -2.09256e+01 1.96268e-04 DD step 333999 load imb.: force 46.2% Step Time Lambda 334000 6680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61833e+03 7.14047e+03 2.49593e+01 1.77917e+00 -5.82033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84704e+04 -1.21668e+04 -7.80550e+04 2.02929e+04 -5.77621e+04 Temperature Pressure (bar) Constr. rmsd 3.13046e+02 2.76470e+01 2.01829e-04 DD step 334999 load imb.: force 46.9% Step Time Lambda 335000 6700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50647e+03 6.95703e+03 2.45319e+01 1.35145e+00 -5.78738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82419e+04 -1.21797e+04 -7.78060e+04 2.07982e+04 -5.70077e+04 Temperature Pressure (bar) Constr. rmsd 3.20841e+02 2.52739e+01 1.80601e-04 DD step 335999 load imb.: force 39.6% Step Time Lambda 336000 6720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26352e+03 6.95330e+03 2.21955e+01 4.15412e+00 -5.77644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83789e+04 -1.21368e+04 -7.80370e+04 2.05552e+04 -5.74818e+04 Temperature Pressure (bar) Constr. rmsd 3.17092e+02 1.09206e+02 1.97831e-04 DD step 336999 load imb.: force 39.2% Step Time Lambda 337000 6740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48098e+03 6.89969e+03 2.05281e+01 4.36860e+00 -5.78764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82741e+04 -1.19933e+04 -7.77382e+04 2.05607e+04 -5.71775e+04 Temperature Pressure (bar) Constr. rmsd 3.17177e+02 2.41366e+01 1.92355e-04 DD step 337999 load imb.: force 39.9% Step Time Lambda 338000 6760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34505e+03 6.99827e+03 1.72586e+01 4.36800e+00 -5.77707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81118e+04 -1.20935e+04 -7.76110e+04 2.07156e+04 -5.68954e+04 Temperature Pressure (bar) Constr. rmsd 3.19567e+02 2.89920e+01 2.01684e-04 DD step 338999 load imb.: force 40.8% Step Time Lambda 339000 6780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36880e+03 7.07477e+03 2.64967e+01 3.48023e+00 -5.79650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80236e+04 -1.20142e+04 -7.75293e+04 2.06447e+04 -5.68846e+04 Temperature Pressure (bar) Constr. rmsd 3.18472e+02 8.62924e+00 1.96276e-04 DD step 339999 load imb.: force 40.2% Step Time Lambda 340000 6800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29147e+03 6.92077e+03 1.05083e+01 6.60638e-01 -5.74618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81015e+04 -1.20217e+04 -7.73616e+04 2.05756e+04 -5.67860e+04 Temperature Pressure (bar) Constr. rmsd 3.17406e+02 -1.59647e+01 2.01990e-04 DD step 340999 load imb.: force 44.1% Step Time Lambda 341000 6820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19806e+03 7.00341e+03 1.31171e+01 3.72615e+00 -5.76988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83459e+04 -1.20919e+04 -7.79183e+04 2.04389e+04 -5.74794e+04 Temperature Pressure (bar) Constr. rmsd 3.15298e+02 1.77372e+01 1.97257e-04 DD step 341999 load imb.: force 37.0% Step Time Lambda 342000 6840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45440e+03 6.85481e+03 2.74288e+01 1.94466e+00 -5.78136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78895e+04 -1.20634e+04 -7.74279e+04 2.09048e+04 -5.65232e+04 Temperature Pressure (bar) Constr. rmsd 3.22484e+02 -4.85882e+01 1.83832e-04 DD step 342999 load imb.: force 41.8% Step Time Lambda 343000 6860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29167e+03 6.96576e+03 2.06270e+01 8.15643e+00 -5.80938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82969e+04 -1.21225e+04 -7.82270e+04 2.05295e+04 -5.76975e+04 Temperature Pressure (bar) Constr. rmsd 3.16696e+02 -1.47535e+02 1.93253e-04 DD step 343999 load imb.: force 42.2% Step Time Lambda 344000 6880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37007e+03 6.92586e+03 2.83507e+01 2.99047e+00 -5.75358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78579e+04 -1.20702e+04 -7.71366e+04 2.07957e+04 -5.63410e+04 Temperature Pressure (bar) Constr. rmsd 3.20801e+02 -1.22135e+02 2.01519e-04 DD step 344999 load imb.: force 40.5% Step Time Lambda 345000 6900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47769e+03 6.88567e+03 2.34446e+01 2.73759e+00 -5.78485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80519e+04 -1.19998e+04 -7.75107e+04 2.06305e+04 -5.68802e+04 Temperature Pressure (bar) Constr. rmsd 3.18254e+02 1.44087e+01 1.95990e-04 DD step 345999 load imb.: force 44.4% Step Time Lambda 346000 6920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47615e+03 6.95150e+03 2.07367e+01 4.01006e+00 -5.79636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81016e+04 -1.20224e+04 -7.76351e+04 2.06769e+04 -5.69582e+04 Temperature Pressure (bar) Constr. rmsd 3.18969e+02 -1.96192e+01 2.01524e-04 DD step 346999 load imb.: force 40.7% Step Time Lambda 347000 6940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24227e+03 6.82007e+03 1.33105e+01 2.56217e+00 -5.73203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77139e+04 -1.18384e+04 -7.67944e+04 2.09915e+04 -5.58029e+04 Temperature Pressure (bar) Constr. rmsd 3.23822e+02 2.98766e+00 1.89695e-04 DD step 347999 load imb.: force 40.3% Step Time Lambda 348000 6960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22009e+03 6.81698e+03 1.95934e+01 2.67673e+00 -5.80866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81532e+04 -1.20097e+04 -7.81902e+04 2.10572e+04 -5.71330e+04 Temperature Pressure (bar) Constr. rmsd 3.24835e+02 -2.41911e+00 2.13363e-04 DD step 348999 load imb.: force 38.0% Step Time Lambda 349000 6980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34401e+03 6.87362e+03 3.70387e+01 5.02136e+00 -5.78323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79863e+04 -1.20560e+04 -7.76149e+04 2.08462e+04 -5.67687e+04 Temperature Pressure (bar) Constr. rmsd 3.21581e+02 6.31323e+00 1.98282e-04 DD step 349999 load imb.: force 41.5% Step Time Lambda 350000 7000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51629e+03 6.88879e+03 1.85639e+01 1.66414e+00 -5.73501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80355e+04 -1.21400e+04 -7.71003e+04 2.11636e+04 -5.59367e+04 Temperature Pressure (bar) Constr. rmsd 3.26477e+02 1.60673e+02 1.87434e-04 DD step 350999 load imb.: force 35.1% Step Time Lambda 351000 7020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55720e+03 6.88579e+03 2.04251e+01 2.84824e+00 -5.82890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79857e+04 -1.20158e+04 -7.78243e+04 2.06793e+04 -5.71450e+04 Temperature Pressure (bar) Constr. rmsd 3.19006e+02 -5.47679e-01 1.91025e-04 DD step 351999 load imb.: force 40.8% Step Time Lambda 352000 7040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26120e+03 6.99232e+03 1.56953e+01 1.91936e+00 -5.78643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82884e+04 -1.20443e+04 -7.79259e+04 2.06202e+04 -5.73057e+04 Temperature Pressure (bar) Constr. rmsd 3.18094e+02 1.21060e+02 2.15321e-04 DD step 352999 load imb.: force 40.6% Step Time Lambda 353000 7060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20798e+03 6.88345e+03 1.36899e+01 8.71928e+00 -5.76721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75996e+04 -1.19357e+04 -7.70936e+04 2.07638e+04 -5.63298e+04 Temperature Pressure (bar) Constr. rmsd 3.20310e+02 -7.24636e+01 1.84110e-04 DD step 353999 load imb.: force 38.4% Step Time Lambda 354000 7080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36091e+03 6.97081e+03 1.29938e+01 3.16657e+00 -5.73683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81503e+04 -1.20310e+04 -7.72017e+04 2.05918e+04 -5.66100e+04 Temperature Pressure (bar) Constr. rmsd 3.17656e+02 -1.24294e+02 1.99964e-04 DD step 354999 load imb.: force 43.1% Step Time Lambda 355000 7100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49897e+03 6.88625e+03 2.44739e+01 2.48431e+00 -5.81018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82510e+04 -1.22055e+04 -7.81461e+04 2.08496e+04 -5.72965e+04 Temperature Pressure (bar) Constr. rmsd 3.21633e+02 6.47907e+01 2.09106e-04 DD step 355999 load imb.: force 39.1% Step Time Lambda 356000 7120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32656e+03 6.97985e+03 1.91523e+01 1.71623e+00 -5.76018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80255e+04 -1.20351e+04 -7.73352e+04 2.02936e+04 -5.70416e+04 Temperature Pressure (bar) Constr. rmsd 3.13056e+02 -2.47438e+01 1.90260e-04 DD step 356999 load imb.: force 39.3% Step Time Lambda 357000 7140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36655e+03 6.80510e+03 1.51847e+01 2.46305e+00 -5.79091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78911e+04 -1.20251e+04 -7.76360e+04 2.06841e+04 -5.69518e+04 Temperature Pressure (bar) Constr. rmsd 3.19081e+02 8.37691e+01 1.79599e-04 DD step 357999 load imb.: force 38.2% Step Time Lambda 358000 7160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39348e+03 6.82440e+03 2.39332e+01 1.35397e+00 -5.78788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80073e+04 -1.19769e+04 -7.76199e+04 2.06509e+04 -5.69690e+04 Temperature Pressure (bar) Constr. rmsd 3.18568e+02 4.64137e+01 1.97758e-04 DD step 358999 load imb.: force 34.7% Step Time Lambda 359000 7180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41985e+03 6.92669e+03 2.10373e+01 5.63660e+00 -5.83107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75037e+04 -1.20958e+04 -7.75370e+04 2.09776e+04 -5.65594e+04 Temperature Pressure (bar) Constr. rmsd 3.23609e+02 1.50117e+00 2.18797e-04 DD step 359999 load imb.: force 42.3% Step Time Lambda 360000 7200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53220e+03 6.88990e+03 1.47301e+01 2.62435e+00 -5.78478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78848e+04 -1.19587e+04 -7.72519e+04 2.08832e+04 -5.63686e+04 Temperature Pressure (bar) Constr. rmsd 3.22152e+02 1.53729e+01 1.94272e-04 DD step 360999 load imb.: force 34.7% Step Time Lambda 361000 7220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34346e+03 6.91817e+03 1.98965e+01 4.67591e+00 -5.81921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80148e+04 -1.19369e+04 -7.78576e+04 2.06036e+04 -5.72540e+04 Temperature Pressure (bar) Constr. rmsd 3.17839e+02 -5.93015e+01 1.90383e-04 DD step 361999 load imb.: force 33.5% Step Time Lambda 362000 7240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43478e+03 6.96190e+03 1.81617e+01 1.46269e+00 -5.80551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79545e+04 -1.19900e+04 -7.75833e+04 2.09964e+04 -5.65869e+04 Temperature Pressure (bar) Constr. rmsd 3.23898e+02 -1.26116e+00 1.86071e-04 DD step 362999 load imb.: force 40.4% Step Time Lambda 363000 7260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18321e+03 6.76883e+03 1.98409e+01 1.21311e+00 -5.78876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81572e+04 -1.19613e+04 -7.80330e+04 2.07129e+04 -5.73201e+04 Temperature Pressure (bar) Constr. rmsd 3.19525e+02 9.32382e+00 1.92302e-04 DD step 363999 load imb.: force 39.8% Step Time Lambda 364000 7280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42962e+03 6.91819e+03 3.06783e+01 6.70381e+00 -5.77101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81406e+04 -1.21691e+04 -7.76346e+04 2.09925e+04 -5.66421e+04 Temperature Pressure (bar) Constr. rmsd 3.23838e+02 -9.41718e+01 2.01783e-04 DD step 364999 load imb.: force 44.9% Step Time Lambda 365000 7300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30490e+03 6.86606e+03 2.32192e+01 2.58117e+00 -5.78014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80560e+04 -1.21103e+04 -7.77709e+04 2.08996e+04 -5.68712e+04 Temperature Pressure (bar) Constr. rmsd 3.22405e+02 -6.95742e+01 1.91534e-04 DD step 365999 load imb.: force 37.9% Step Time Lambda 366000 7320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59473e+03 6.95051e+03 3.40430e+01 1.51605e+00 -5.75821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78797e+04 -1.19728e+04 -7.68537e+04 2.09614e+04 -5.58923e+04 Temperature Pressure (bar) Constr. rmsd 3.23359e+02 4.79463e+00 2.09327e-04 DD step 366999 load imb.: force 38.8% Step Time Lambda 367000 7340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57250e+03 6.87995e+03 2.25105e+01 1.09596e+00 -5.79577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83744e+04 -1.19782e+04 -7.78342e+04 2.02202e+04 -5.76141e+04 Temperature Pressure (bar) Constr. rmsd 3.11924e+02 4.43321e+01 1.93313e-04 DD step 367999 load imb.: force 42.8% Step Time Lambda 368000 7360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35274e+03 6.79535e+03 2.03469e+01 3.91244e+00 -5.79360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81113e+04 -1.20282e+04 -7.79031e+04 2.08724e+04 -5.70307e+04 Temperature Pressure (bar) Constr. rmsd 3.21985e+02 -3.70322e+00 1.79367e-04 DD step 368999 load imb.: force 34.6% Step Time Lambda 369000 7380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38964e+03 6.99136e+03 2.31542e+01 1.22293e+00 -5.80473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79518e+04 -1.20119e+04 -7.76056e+04 2.07525e+04 -5.68531e+04 Temperature Pressure (bar) Constr. rmsd 3.20136e+02 -4.55061e+01 1.99916e-04 DD step 369999 load imb.: force 35.9% Step Time Lambda 370000 7400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40579e+03 7.01880e+03 2.01659e+01 3.50864e-01 -5.72372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84886e+04 -1.20729e+04 -7.73536e+04 2.07754e+04 -5.65781e+04 Temperature Pressure (bar) Constr. rmsd 3.20489e+02 1.60806e+02 2.02390e-04 DD step 370999 load imb.: force 36.5% Step Time Lambda 371000 7420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54939e+03 6.81681e+03 2.80843e+01 5.44900e+00 -5.81708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82615e+04 -1.20124e+04 -7.80450e+04 2.06949e+04 -5.73501e+04 Temperature Pressure (bar) Constr. rmsd 3.19247e+02 3.62598e+01 1.89148e-04 DD step 371999 load imb.: force 38.7% Step Time Lambda 372000 7440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24899e+03 6.93187e+03 1.62160e+01 4.20684e-01 -5.80116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82014e+04 -1.19135e+04 -7.79291e+04 2.10389e+04 -5.68902e+04 Temperature Pressure (bar) Constr. rmsd 3.24553e+02 -1.12062e+01 1.94178e-04 DD step 372999 load imb.: force 42.3% Step Time Lambda 373000 7460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41017e+03 6.89342e+03 1.86946e+01 2.47250e+00 -5.76127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81863e+04 -1.19316e+04 -7.74058e+04 2.04862e+04 -5.69196e+04 Temperature Pressure (bar) Constr. rmsd 3.16028e+02 -4.71084e+00 2.06233e-04 DD step 373999 load imb.: force 40.0% Step Time Lambda 374000 7480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49455e+03 6.92683e+03 1.15022e+01 2.80593e+00 -5.79128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82829e+04 -1.21300e+04 -7.78900e+04 2.09134e+04 -5.69766e+04 Temperature Pressure (bar) Constr. rmsd 3.22618e+02 -1.15169e+01 2.03499e-04 DD step 374999 load imb.: force 45.6% Step Time Lambda 375000 7500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28281e+03 6.83271e+03 2.79527e+01 3.69515e+00 -5.75160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79925e+04 -1.18849e+04 -7.72463e+04 2.07716e+04 -5.64747e+04 Temperature Pressure (bar) Constr. rmsd 3.20430e+02 5.20529e+01 1.85130e-04 DD step 375999 load imb.: force 35.8% Step Time Lambda 376000 7520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48325e+03 6.90644e+03 2.17953e+01 5.83420e-01 -5.78157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83784e+04 -1.21065e+04 -7.78885e+04 2.07965e+04 -5.70920e+04 Temperature Pressure (bar) Constr. rmsd 3.20815e+02 7.19004e+01 1.92579e-04 DD step 376999 load imb.: force 39.7% Step Time Lambda 377000 7540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45494e+03 6.99969e+03 2.19273e+01 3.18358e+00 -5.79551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84191e+04 -1.21450e+04 -7.80394e+04 2.07178e+04 -5.73216e+04 Temperature Pressure (bar) Constr. rmsd 3.19601e+02 3.89911e+01 1.90225e-04 DD step 377999 load imb.: force 36.5% Step Time Lambda 378000 7560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57894e+03 6.88120e+03 1.07579e+01 3.31958e+00 -5.81087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80112e+04 -1.20952e+04 -7.77410e+04 2.11031e+04 -5.66379e+04 Temperature Pressure (bar) Constr. rmsd 3.25544e+02 4.79602e+01 2.04874e-04 DD step 378999 load imb.: force 45.7% Step Time Lambda 379000 7580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45356e+03 6.72463e+03 3.98246e+01 2.29615e+00 -5.78373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77869e+04 -1.19748e+04 -7.73786e+04 2.07033e+04 -5.66752e+04 Temperature Pressure (bar) Constr. rmsd 3.19377e+02 -4.30395e+00 1.99470e-04 DD step 379999 load imb.: force 41.4% Step Time Lambda 380000 7600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35047e+03 7.10553e+03 2.51412e+01 2.07790e+00 -5.83512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89144e+04 -1.20674e+04 -7.88497e+04 2.01366e+04 -5.87131e+04 Temperature Pressure (bar) Constr. rmsd 3.10635e+02 6.46298e+01 2.11082e-04 DD step 380999 load imb.: force 46.0% Step Time Lambda 381000 7620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31843e+03 6.90109e+03 4.50407e+01 1.25675e+00 -5.81720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81885e+04 -1.19747e+04 -7.80693e+04 2.11277e+04 -5.69416e+04 Temperature Pressure (bar) Constr. rmsd 3.25923e+02 1.37190e+01 1.90410e-04 DD step 381999 load imb.: force 37.0% Step Time Lambda 382000 7640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.69455e+03 6.85089e+03 2.95229e+01 5.97752e-01 -5.79402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81954e+04 -1.20916e+04 -7.76516e+04 2.05347e+04 -5.71170e+04 Temperature Pressure (bar) Constr. rmsd 3.16775e+02 5.53005e-01 1.98731e-04 DD step 382999 load imb.: force 41.0% Step Time Lambda 383000 7660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36351e+03 6.92086e+03 1.83765e+01 2.02432e+00 -5.77486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78314e+04 -1.19608e+04 -7.72360e+04 2.06101e+04 -5.66258e+04 Temperature Pressure (bar) Constr. rmsd 3.17940e+02 -6.05106e+01 2.02635e-04 DD step 383999 load imb.: force 35.3% Step Time Lambda 384000 7680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49132e+03 6.98364e+03 1.27161e+01 1.56635e+00 -5.78554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82031e+04 -1.21225e+04 -7.76917e+04 2.07075e+04 -5.69842e+04 Temperature Pressure (bar) Constr. rmsd 3.19442e+02 -9.73946e+01 1.96718e-04 DD step 384999 load imb.: force 36.6% Step Time Lambda 385000 7700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35522e+03 6.98503e+03 2.29179e+01 4.06329e+00 -5.85408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79603e+04 -1.20133e+04 -7.81471e+04 2.08216e+04 -5.73255e+04 Temperature Pressure (bar) Constr. rmsd 3.21202e+02 -1.11813e+01 2.06487e-04 DD step 385999 load imb.: force 48.6% Step Time Lambda 386000 7720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42814e+03 7.11863e+03 1.07951e+01 8.89966e-01 -5.79085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84247e+04 -1.22481e+04 -7.80228e+04 2.08126e+04 -5.72102e+04 Temperature Pressure (bar) Constr. rmsd 3.21063e+02 -1.05376e+02 1.88870e-04 DD step 386999 load imb.: force 38.8% Step Time Lambda 387000 7740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38515e+03 6.77970e+03 1.91579e+01 1.93110e+00 -5.76909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79507e+04 -1.19730e+04 -7.74286e+04 2.07037e+04 -5.67250e+04 Temperature Pressure (bar) Constr. rmsd 3.19383e+02 5.24002e+01 1.86268e-04 DD step 387999 load imb.: force 47.8% Step Time Lambda 388000 7760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28934e+03 6.95846e+03 2.02992e+01 1.01915e+00 -5.80545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81803e+04 -1.20162e+04 -7.79819e+04 2.10137e+04 -5.69682e+04 Temperature Pressure (bar) Constr. rmsd 3.24165e+02 9.55882e+01 1.95098e-04 DD step 388999 load imb.: force 38.8% Step Time Lambda 389000 7780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39864e+03 6.85404e+03 2.40158e+01 8.77724e-01 -5.76196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79447e+04 -1.21009e+04 -7.73876e+04 2.07053e+04 -5.66823e+04 Temperature Pressure (bar) Constr. rmsd 3.19408e+02 -9.14999e+01 1.85063e-04 DD step 389999 load imb.: force 37.8% Step Time Lambda 390000 7800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21244e+03 7.00787e+03 1.88096e+01 1.69138e+00 -5.75485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81849e+04 -1.20551e+04 -7.75477e+04 2.09851e+04 -5.65626e+04 Temperature Pressure (bar) Constr. rmsd 3.23724e+02 -9.43224e+01 1.84945e-04 DD step 390999 load imb.: force 38.1% Step Time Lambda 391000 7820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50068e+03 6.99339e+03 2.14382e+01 3.10028e+00 -5.76987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84083e+04 -1.22240e+04 -7.78124e+04 2.08303e+04 -5.69821e+04 Temperature Pressure (bar) Constr. rmsd 3.21335e+02 7.70859e+01 1.89295e-04 DD step 391999 load imb.: force 41.4% Step Time Lambda 392000 7840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41624e+03 7.05489e+03 1.70966e+01 3.39993e+00 -5.81586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80414e+04 -1.20084e+04 -7.77168e+04 2.06678e+04 -5.70489e+04 Temperature Pressure (bar) Constr. rmsd 3.18830e+02 -3.76057e+01 1.90614e-04 DD step 392999 load imb.: force 37.7% Step Time Lambda 393000 7860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64622e+03 6.70767e+03 1.01834e+01 4.48203e+00 -5.86823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80376e+04 -1.21333e+04 -7.84846e+04 2.10996e+04 -5.73850e+04 Temperature Pressure (bar) Constr. rmsd 3.25490e+02 4.44813e+01 2.12745e-04 DD step 393999 load imb.: force 44.9% Step Time Lambda 394000 7880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37788e+03 6.88051e+03 1.55494e+01 8.50794e-01 -5.80411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84530e+04 -1.20191e+04 -7.82383e+04 2.12875e+04 -5.69508e+04 Temperature Pressure (bar) Constr. rmsd 3.28388e+02 4.93106e+01 2.18266e-04 DD step 394999 load imb.: force 40.9% Step Time Lambda 395000 7900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31590e+03 6.73202e+03 2.72263e+01 2.09782e+00 -5.79051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80611e+04 -1.20574e+04 -7.79464e+04 2.10279e+04 -5.69184e+04 Temperature Pressure (bar) Constr. rmsd 3.24385e+02 4.46944e+00 1.84525e-04 DD step 395999 load imb.: force 44.8% Step Time Lambda 396000 7920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16723e+03 6.64526e+03 9.22942e+00 2.21081e+00 -5.76779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79599e+04 -1.19277e+04 -7.77416e+04 2.10274e+04 -5.67141e+04 Temperature Pressure (bar) Constr. rmsd 3.24377e+02 -5.22028e+01 1.95515e-04 DD step 396999 load imb.: force 34.0% Step Time Lambda 397000 7940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48976e+03 6.96688e+03 2.23144e+01 6.12393e-01 -5.77527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83545e+04 -1.20961e+04 -7.77238e+04 2.08910e+04 -5.68328e+04 Temperature Pressure (bar) Constr. rmsd 3.22272e+02 1.11797e+01 1.99744e-04 DD step 397999 load imb.: force 33.9% Step Time Lambda 398000 7960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32539e+03 6.97452e+03 2.58407e+01 4.26136e+00 -5.80504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79245e+04 -1.20272e+04 -7.76720e+04 2.14918e+04 -5.61801e+04 Temperature Pressure (bar) Constr. rmsd 3.31541e+02 -4.23851e+01 2.16881e-04 DD step 398999 load imb.: force 40.0% Step Time Lambda 399000 7980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47306e+03 6.83054e+03 1.54197e+01 5.41960e-01 -5.82284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79738e+04 -1.20697e+04 -7.79524e+04 2.05772e+04 -5.73752e+04 Temperature Pressure (bar) Constr. rmsd 3.17432e+02 7.02058e+01 1.96611e-04 DD step 399999 load imb.: force 45.3% Step Time Lambda 400000 8000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27825e+03 6.79369e+03 1.19372e+01 2.20118e+00 -5.82005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80759e+04 -1.20416e+04 -7.82318e+04 2.12933e+04 -5.69385e+04 Temperature Pressure (bar) Constr. rmsd 3.28478e+02 5.90205e+00 2.05704e-04 DD step 400999 load imb.: force 39.4% Step Time Lambda 401000 8020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34600e+03 7.04011e+03 2.52086e+01 2.32859e+00 -5.74339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84952e+04 -1.20949e+04 -7.76104e+04 2.05785e+04 -5.70319e+04 Temperature Pressure (bar) Constr. rmsd 3.17451e+02 -3.76067e+01 1.91171e-04 DD step 401999 load imb.: force 39.8% Step Time Lambda 402000 8040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43915e+03 6.88524e+03 9.96666e+00 1.80499e+00 -5.82572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78903e+04 -1.20245e+04 -7.78359e+04 2.02492e+04 -5.75866e+04 Temperature Pressure (bar) Constr. rmsd 3.12372e+02 -8.36411e+01 1.91008e-04 DD step 402999 load imb.: force 37.9% Step Time Lambda 403000 8060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47800e+03 7.10400e+03 2.00283e+01 7.96473e+00 -5.83412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88151e+04 -1.21343e+04 -7.86806e+04 2.12396e+04 -5.74410e+04 Temperature Pressure (bar) Constr. rmsd 3.27650e+02 -1.44859e+02 2.16096e-04 DD step 403999 load imb.: force 43.6% Step Time Lambda 404000 8080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26946e+03 6.88560e+03 6.95011e+00 1.90117e+00 -5.77031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82497e+04 -1.21096e+04 -7.78985e+04 2.10376e+04 -5.68609e+04 Temperature Pressure (bar) Constr. rmsd 3.24534e+02 -1.58346e+01 2.12019e-04 DD step 404999 load imb.: force 34.9% Step Time Lambda 405000 8100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53339e+03 7.12852e+03 3.31818e+01 1.22537e+00 -5.72815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81386e+04 -1.22002e+04 -7.69239e+04 2.08994e+04 -5.60245e+04 Temperature Pressure (bar) Constr. rmsd 3.22402e+02 4.42973e+01 2.10430e-04 DD step 405999 load imb.: force 32.2% Step Time Lambda 406000 8120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40897e+03 6.98345e+03 9.80071e+00 1.25388e+00 -5.82976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79988e+04 -1.19452e+04 -7.78381e+04 2.10133e+04 -5.68248e+04 Temperature Pressure (bar) Constr. rmsd 3.24159e+02 -2.84140e+01 2.10458e-04 DD step 406999 load imb.: force 48.8% Step Time Lambda 407000 8140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44565e+03 6.99189e+03 6.27441e+00 1.89575e+00 -5.76703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84112e+04 -1.21286e+04 -7.77644e+04 2.09442e+04 -5.68202e+04 Temperature Pressure (bar) Constr. rmsd 3.23092e+02 -2.65433e+01 2.20653e-04 DD step 407999 load imb.: force 44.2% Step Time Lambda 408000 8160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53155e+03 6.91913e+03 1.59033e+01 1.58911e+00 -5.80660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82468e+04 -1.21151e+04 -7.79597e+04 2.08064e+04 -5.71533e+04 Temperature Pressure (bar) Constr. rmsd 3.20967e+02 -1.42971e+01 1.99224e-04 DD step 408999 load imb.: force 38.7% Step Time Lambda 409000 8180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31705e+03 7.00242e+03 1.04816e+01 4.58828e+00 -5.78035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84445e+04 -1.22063e+04 -7.81198e+04 2.06033e+04 -5.75164e+04 Temperature Pressure (bar) Constr. rmsd 3.17834e+02 1.56457e+01 1.95140e-04 DD step 409999 load imb.: force 40.3% Step Time Lambda 410000 8200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37205e+03 6.93331e+03 2.70821e+01 1.76702e+00 -5.79358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83087e+04 -1.20493e+04 -7.79596e+04 2.07227e+04 -5.72369e+04 Temperature Pressure (bar) Constr. rmsd 3.19676e+02 -7.13511e+01 2.08277e-04 DD step 410999 load imb.: force 38.3% Step Time Lambda 411000 8220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31094e+03 6.79071e+03 2.97988e+01 2.17002e+00 -5.82406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81223e+04 -1.20212e+04 -7.82504e+04 2.09015e+04 -5.73489e+04 Temperature Pressure (bar) Constr. rmsd 3.22435e+02 -6.85404e+01 2.05781e-04 DD step 411999 load imb.: force 39.0% Step Time Lambda 412000 8240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40508e+03 6.98749e+03 1.89524e+01 1.53088e+00 -5.79660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79959e+04 -1.21346e+04 -7.76836e+04 2.04075e+04 -5.72760e+04 Temperature Pressure (bar) Constr. rmsd 3.14814e+02 1.10245e+02 1.88698e-04 DD step 412999 load imb.: force 42.6% Step Time Lambda 413000 8260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47992e+03 6.96098e+03 2.42180e+01 6.08998e-01 -5.76681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84146e+04 -1.20509e+04 -7.76679e+04 2.04125e+04 -5.72554e+04 Temperature Pressure (bar) Constr. rmsd 3.14890e+02 4.13145e+01 1.79045e-04 DD step 413999 load imb.: force 44.3% Step Time Lambda 414000 8280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44329e+03 6.81962e+03 2.26466e+01 3.75646e-01 -5.81618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80076e+04 -1.19713e+04 -7.78548e+04 2.06495e+04 -5.72053e+04 Temperature Pressure (bar) Constr. rmsd 3.18547e+02 -4.90486e+01 1.84030e-04 DD step 414999 load imb.: force 35.4% Step Time Lambda 415000 8300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55054e+03 6.97528e+03 8.47979e+00 3.83690e+00 -5.83359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78185e+04 -1.21814e+04 -7.77977e+04 2.08932e+04 -5.69044e+04 Temperature Pressure (bar) Constr. rmsd 3.22306e+02 1.28096e+02 1.85125e-04 DD step 415999 load imb.: force 43.2% Step Time Lambda 416000 8320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49693e+03 6.94788e+03 3.15167e+01 2.46064e+00 -5.77620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79645e+04 -1.20070e+04 -7.72547e+04 2.03434e+04 -5.69113e+04 Temperature Pressure (bar) Constr. rmsd 3.13825e+02 -7.39231e+01 1.89085e-04 DD step 416999 load imb.: force 38.9% Step Time Lambda 417000 8340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47440e+03 6.98832e+03 2.33937e+01 1.37363e+00 -5.78526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86681e+04 -1.21575e+04 -7.81907e+04 2.06235e+04 -5.75673e+04 Temperature Pressure (bar) Constr. rmsd 3.18145e+02 4.08688e+01 1.98931e-04 DD step 417999 load imb.: force 41.3% Step Time Lambda 418000 8360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44437e+03 7.06744e+03 2.45144e+01 1.44039e+00 -5.78569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80634e+04 -1.21004e+04 -7.74829e+04 2.06595e+04 -5.68234e+04 Temperature Pressure (bar) Constr. rmsd 3.18701e+02 -6.34851e+01 1.80707e-04 DD step 418999 load imb.: force 37.1% Step Time Lambda 419000 8380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30293e+03 6.95118e+03 2.09276e+01 4.22749e+00 -5.72786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85040e+04 -1.20691e+04 -7.75725e+04 2.07681e+04 -5.68043e+04 Temperature Pressure (bar) Constr. rmsd 3.20377e+02 1.24823e+01 1.97217e-04 DD step 419999 load imb.: force 41.2% Step Time Lambda 420000 8400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48412e+03 6.96468e+03 2.25425e+01 3.48185e+00 -5.83328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81839e+04 -1.21656e+04 -7.82074e+04 2.07580e+04 -5.74494e+04 Temperature Pressure (bar) Constr. rmsd 3.20220e+02 3.13395e+01 1.77101e-04 DD step 420999 load imb.: force 38.0% Step Time Lambda 421000 8420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36791e+03 6.87954e+03 1.38911e+01 1.52954e+00 -5.77140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80385e+04 -1.20551e+04 -7.75447e+04 2.04295e+04 -5.71153e+04 Temperature Pressure (bar) Constr. rmsd 3.15152e+02 1.47010e+02 2.06994e-04 DD step 421999 load imb.: force 35.7% Step Time Lambda 422000 8440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63090e+03 6.93765e+03 2.72358e+01 7.40241e+00 -5.79779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83360e+04 -1.22628e+04 -7.79734e+04 2.06157e+04 -5.73578e+04 Temperature Pressure (bar) Constr. rmsd 3.18025e+02 2.03153e+01 1.86879e-04 DD step 422999 load imb.: force 39.8% Step Time Lambda 423000 8460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50302e+03 6.76588e+03 2.40547e+01 1.45329e+00 -5.79479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84804e+04 -1.21172e+04 -7.82510e+04 2.09323e+04 -5.73187e+04 Temperature Pressure (bar) Constr. rmsd 3.22909e+02 8.65241e+01 1.92974e-04 DD step 423999 load imb.: force 39.6% Step Time Lambda 424000 8480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31598e+03 6.91090e+03 2.85470e+01 2.12519e+00 -5.82620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80176e+04 -1.19447e+04 -7.79668e+04 2.06169e+04 -5.73500e+04 Temperature Pressure (bar) Constr. rmsd 3.18043e+02 3.24154e+01 1.94558e-04 DD step 424999 load imb.: force 39.9% Step Time Lambda 425000 8500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44584e+03 6.99838e+03 1.20621e+01 3.92696e+00 -5.80488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76349e+04 -1.20644e+04 -7.72878e+04 2.08963e+04 -5.63915e+04 Temperature Pressure (bar) Constr. rmsd 3.22353e+02 -1.65317e+01 2.05141e-04 DD step 425999 load imb.: force 40.1% Step Time Lambda 426000 8520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41297e+03 6.91867e+03 2.09318e+01 6.93158e-01 -5.78627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81553e+04 -1.21077e+04 -7.77724e+04 2.09854e+04 -5.67870e+04 Temperature Pressure (bar) Constr. rmsd 3.23728e+02 -1.41807e+01 1.96209e-04 DD step 426999 load imb.: force 43.9% Step Time Lambda 427000 8540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42918e+03 6.84124e+03 2.18662e+01 7.33464e-01 -5.76752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81796e+04 -1.20499e+04 -7.76118e+04 2.07731e+04 -5.68387e+04 Temperature Pressure (bar) Constr. rmsd 3.20453e+02 -3.83406e+01 1.86182e-04 DD step 427999 load imb.: force 36.8% Step Time Lambda 428000 8560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62364e+03 6.75144e+03 1.88561e+01 2.40272e+00 -5.79617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78487e+04 -1.21599e+04 -7.75740e+04 2.07513e+04 -5.68227e+04 Temperature Pressure (bar) Constr. rmsd 3.20118e+02 1.80098e+01 2.09116e-04 DD step 428999 load imb.: force 35.0% Step Time Lambda 429000 8580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37333e+03 6.83850e+03 1.59300e+01 2.94260e+00 -5.85147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79795e+04 -1.20527e+04 -7.83162e+04 2.07456e+04 -5.75706e+04 Temperature Pressure (bar) Constr. rmsd 3.20030e+02 -2.77572e+01 2.10912e-04 DD step 429999 load imb.: force 38.5% Step Time Lambda 430000 8600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42626e+03 6.94087e+03 2.29275e+01 1.91563e+00 -5.77224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81970e+04 -1.21328e+04 -7.76602e+04 2.09049e+04 -5.67553e+04 Temperature Pressure (bar) Constr. rmsd 3.22487e+02 -1.57055e+01 2.12846e-04 DD step 430999 load imb.: force 51.8% Step Time Lambda 431000 8620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42019e+03 6.93864e+03 1.01389e+01 2.61768e+00 -5.80511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83881e+04 -1.20565e+04 -7.81241e+04 2.06506e+04 -5.74735e+04 Temperature Pressure (bar) Constr. rmsd 3.18564e+02 -3.90038e+00 2.06366e-04 DD step 431999 load imb.: force 41.6% Step Time Lambda 432000 8640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64767e+03 7.18608e+03 1.61659e+01 2.28446e+00 -5.81577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87727e+04 -1.22271e+04 -7.83053e+04 2.07295e+04 -5.75758e+04 Temperature Pressure (bar) Constr. rmsd 3.19781e+02 6.27013e+01 2.10387e-04 DD step 432999 load imb.: force 48.9% Step Time Lambda 433000 8660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43457e+03 7.14711e+03 1.56800e+01 7.10799e-01 -5.75624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86833e+04 -1.20823e+04 -7.77300e+04 2.09289e+04 -5.68010e+04 Temperature Pressure (bar) Constr. rmsd 3.22858e+02 7.16620e+00 1.97838e-04 DD step 433999 load imb.: force 37.9% Step Time Lambda 434000 8680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44196e+03 7.07412e+03 2.12487e+01 3.17821e+00 -5.77559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81480e+04 -1.21192e+04 -7.74826e+04 2.10221e+04 -5.64606e+04 Temperature Pressure (bar) Constr. rmsd 3.24294e+02 -3.92473e+01 2.12798e-04 DD step 434999 load imb.: force 43.4% Step Time Lambda 435000 8700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64620e+03 7.05240e+03 2.16541e+01 3.05786e+00 -5.76325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82354e+04 -1.21229e+04 -7.72675e+04 2.08938e+04 -5.63737e+04 Temperature Pressure (bar) Constr. rmsd 3.22316e+02 -3.15072e+01 1.98924e-04 DD step 435999 load imb.: force 42.2% Step Time Lambda 436000 8720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61073e+03 6.93152e+03 1.46303e+01 4.36890e+00 -5.80166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81266e+04 -1.21316e+04 -7.77135e+04 2.08506e+04 -5.68630e+04 Temperature Pressure (bar) Constr. rmsd 3.21649e+02 6.27801e+01 1.93870e-04 DD step 436999 load imb.: force 38.6% Step Time Lambda 437000 8740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40701e+03 6.95980e+03 2.73968e+01 1.69059e+00 -5.75503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79376e+04 -1.21111e+04 -7.72031e+04 2.09078e+04 -5.62953e+04 Temperature Pressure (bar) Constr. rmsd 3.22532e+02 2.35841e+01 2.05487e-04 DD step 437999 load imb.: force 41.7% Step Time Lambda 438000 8760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48589e+03 6.61721e+03 1.02464e+01 2.28457e+00 -5.78633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80158e+04 -1.19633e+04 -7.77268e+04 2.07978e+04 -5.69290e+04 Temperature Pressure (bar) Constr. rmsd 3.20834e+02 5.49690e+01 1.83703e-04 DD step 438999 load imb.: force 37.3% Step Time Lambda 439000 8780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34878e+03 6.77995e+03 1.18536e+01 5.26786e-01 -5.81336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81149e+04 -1.19983e+04 -7.81057e+04 2.10239e+04 -5.70818e+04 Temperature Pressure (bar) Constr. rmsd 3.24322e+02 8.91836e+01 2.02512e-04 DD step 439999 load imb.: force 40.1% Step Time Lambda 440000 8800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20717e+03 7.08824e+03 1.50285e+01 2.90331e+00 -5.75402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82350e+04 -1.20799e+04 -7.75417e+04 2.09152e+04 -5.66265e+04 Temperature Pressure (bar) Constr. rmsd 3.22645e+02 -5.84690e+01 1.81154e-04 DD step 440999 load imb.: force 38.3% Step Time Lambda 441000 8820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43977e+03 6.86658e+03 1.60652e+01 2.59587e+00 -5.83784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81417e+04 -1.21083e+04 -7.83033e+04 2.06185e+04 -5.76848e+04 Temperature Pressure (bar) Constr. rmsd 3.18069e+02 6.59843e+01 2.04896e-04 DD step 441999 load imb.: force 38.0% Step Time Lambda 442000 8840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45760e+03 6.91154e+03 1.72838e+01 1.46780e+00 -5.78554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78775e+04 -1.20255e+04 -7.73705e+04 2.06408e+04 -5.67297e+04 Temperature Pressure (bar) Constr. rmsd 3.18413e+02 5.07411e+01 1.93733e-04 DD step 442999 load imb.: force 42.8% Step Time Lambda 443000 8860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37230e+03 6.95459e+03 1.37495e+01 5.23987e+00 -5.80663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83064e+04 -1.20826e+04 -7.81094e+04 2.11740e+04 -5.69353e+04 Temperature Pressure (bar) Constr. rmsd 3.26638e+02 -7.72388e+01 1.94118e-04 DD step 443999 load imb.: force 42.8% Step Time Lambda 444000 8880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48240e+03 7.18699e+03 2.50598e+01 5.99859e-01 -5.77583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85322e+04 -1.21007e+04 -7.76961e+04 2.06660e+04 -5.70301e+04 Temperature Pressure (bar) Constr. rmsd 3.18801e+02 -4.27675e+01 2.05045e-04 DD step 444999 load imb.: force 42.7% Step Time Lambda 445000 8900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57982e+03 6.98155e+03 1.01197e+01 3.33482e+00 -5.80432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80390e+04 -1.20160e+04 -7.75233e+04 2.05467e+04 -5.69766e+04 Temperature Pressure (bar) Constr. rmsd 3.16961e+02 4.91462e+01 2.06591e-04 DD step 445999 load imb.: force 39.1% Step Time Lambda 446000 8920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55692e+03 6.72712e+03 9.48165e+00 2.56108e-01 -5.80684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77186e+04 -1.18831e+04 -7.73764e+04 2.11090e+04 -5.62674e+04 Temperature Pressure (bar) Constr. rmsd 3.25635e+02 2.28153e+01 1.93935e-04 DD step 446999 load imb.: force 36.5% Step Time Lambda 447000 8940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34703e+03 6.85789e+03 4.39921e+01 8.28315e-01 -5.82503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78937e+04 -1.19565e+04 -7.78507e+04 2.09532e+04 -5.68975e+04 Temperature Pressure (bar) Constr. rmsd 3.23232e+02 -3.10409e+01 1.84624e-04 DD step 447999 load imb.: force 40.9% Step Time Lambda 448000 8960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41439e+03 6.83612e+03 2.48741e+01 2.13888e+00 -5.84301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82119e+04 -1.19108e+04 -7.82752e+04 2.06766e+04 -5.75986e+04 Temperature Pressure (bar) Constr. rmsd 3.18966e+02 6.30838e+01 1.91338e-04 DD step 448999 load imb.: force 37.9% Step Time Lambda 449000 8980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30329e+03 6.98679e+03 1.23087e+01 6.18746e+00 -5.80335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84463e+04 -1.19904e+04 -7.81616e+04 2.13111e+04 -5.68506e+04 Temperature Pressure (bar) Constr. rmsd 3.28752e+02 -3.27937e+01 2.06322e-04 DD step 449999 load imb.: force 36.1% Step Time Lambda 450000 9000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27567e+03 6.93629e+03 1.08972e+01 4.55751e+00 -5.77450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81839e+04 -1.21193e+04 -7.78208e+04 2.06580e+04 -5.71628e+04 Temperature Pressure (bar) Constr. rmsd 3.18678e+02 -2.33491e+01 1.90273e-04 DD step 450999 load imb.: force 35.7% Step Time Lambda 451000 9020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55868e+03 6.97082e+03 2.20308e+01 3.51401e-01 -5.77743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83640e+04 -1.21779e+04 -7.77643e+04 2.11750e+04 -5.65894e+04 Temperature Pressure (bar) Constr. rmsd 3.26653e+02 1.16020e+02 1.98795e-04 DD step 451999 load imb.: force 40.1% Step Time Lambda 452000 9040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44868e+03 7.01574e+03 1.37863e+01 2.17113e+00 -5.84025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83214e+04 -1.22161e+04 -7.84595e+04 2.10883e+04 -5.73712e+04 Temperature Pressure (bar) Constr. rmsd 3.25316e+02 -1.11208e+02 1.95663e-04 DD step 452999 load imb.: force 39.6% Step Time Lambda 453000 9060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27244e+03 6.81407e+03 1.41118e+01 4.98814e+00 -5.82345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82810e+04 -1.18453e+04 -7.82553e+04 2.08430e+04 -5.74123e+04 Temperature Pressure (bar) Constr. rmsd 3.21531e+02 4.88728e+01 2.26813e-04 DD step 453999 load imb.: force 41.0% Step Time Lambda 454000 9080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34795e+03 6.91255e+03 1.86144e+01 4.54747e+00 -5.81340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82486e+04 -1.20546e+04 -7.81536e+04 2.08886e+04 -5.72650e+04 Temperature Pressure (bar) Constr. rmsd 3.22235e+02 -6.41164e+01 1.84509e-04 DD step 454999 load imb.: force 36.2% Step Time Lambda 455000 9100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43572e+03 7.06991e+03 8.12759e+00 2.84364e+00 -5.79754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83511e+04 -1.22139e+04 -7.80238e+04 2.13207e+04 -5.67031e+04 Temperature Pressure (bar) Constr. rmsd 3.28901e+02 4.67733e+01 2.00557e-04 DD step 455999 load imb.: force 41.3% Step Time Lambda 456000 9120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45891e+03 7.05233e+03 1.82080e+01 2.80979e+00 -5.74391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83534e+04 -1.21925e+04 -7.74527e+04 2.10805e+04 -5.63722e+04 Temperature Pressure (bar) Constr. rmsd 3.25196e+02 -8.10728e+00 1.98506e-04 DD step 456999 load imb.: force 44.9% Step Time Lambda 457000 9140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31962e+03 6.88322e+03 1.26047e+01 1.66782e+00 -5.77772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80617e+04 -1.20269e+04 -7.76488e+04 2.08301e+04 -5.68186e+04 Temperature Pressure (bar) Constr. rmsd 3.21333e+02 4.22473e+01 1.94496e-04 DD step 457999 load imb.: force 42.5% Step Time Lambda 458000 9160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42400e+03 6.95155e+03 2.78816e+01 5.23398e-01 -5.78764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80098e+04 -1.20323e+04 -7.75146e+04 2.05080e+04 -5.70066e+04 Temperature Pressure (bar) Constr. rmsd 3.16364e+02 -4.09030e+01 1.81649e-04 DD step 458999 load imb.: force 44.6% Step Time Lambda 459000 9180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16237e+03 6.88968e+03 1.25498e+01 3.56382e+00 -5.77814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83827e+04 -1.17989e+04 -7.78949e+04 2.06534e+04 -5.72415e+04 Temperature Pressure (bar) Constr. rmsd 3.18607e+02 1.01001e+01 1.97448e-04 DD step 459999 load imb.: force 38.5% Step Time Lambda 460000 9200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44034e+03 6.96449e+03 1.35412e+01 4.76403e+00 -5.79061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82080e+04 -1.22383e+04 -7.79293e+04 2.10066e+04 -5.69227e+04 Temperature Pressure (bar) Constr. rmsd 3.24055e+02 -5.66205e+01 1.90684e-04 DD step 460999 load imb.: force 37.1% Step Time Lambda 461000 9220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35655e+03 6.92144e+03 2.05482e+01 1.87166e+00 -5.78361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80279e+04 -1.20983e+04 -7.76619e+04 2.01754e+04 -5.74864e+04 Temperature Pressure (bar) Constr. rmsd 3.11234e+02 -1.13621e+02 1.91114e-04 DD step 461999 load imb.: force 44.9% Step Time Lambda 462000 9240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38123e+03 7.00353e+03 1.16068e+01 2.56756e+00 -5.81675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82721e+04 -1.20047e+04 -7.80454e+04 2.09935e+04 -5.70519e+04 Temperature Pressure (bar) Constr. rmsd 3.23854e+02 -4.30580e+01 2.00501e-04 DD step 462999 load imb.: force 37.8% Step Time Lambda 463000 9260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31173e+03 6.82980e+03 1.42019e+01 1.86269e+00 -5.81419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80711e+04 -1.19958e+04 -7.80512e+04 2.07988e+04 -5.72525e+04 Temperature Pressure (bar) Constr. rmsd 3.20849e+02 2.35740e+01 1.93743e-04 DD step 463999 load imb.: force 44.7% Step Time Lambda 464000 9280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23487e+03 6.98896e+03 4.83949e+00 2.92146e+00 -5.79059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79183e+04 -1.20466e+04 -7.76393e+04 2.06090e+04 -5.70303e+04 Temperature Pressure (bar) Constr. rmsd 3.17922e+02 -9.38444e+01 1.99590e-04 DD step 464999 load imb.: force 38.2% Step Time Lambda 465000 9300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54556e+03 6.98182e+03 1.01189e+01 7.80489e-01 -5.83299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82792e+04 -1.21928e+04 -7.82636e+04 2.05884e+04 -5.76752e+04 Temperature Pressure (bar) Constr. rmsd 3.17604e+02 4.16774e+01 1.77215e-04 DD step 465999 load imb.: force 37.9% Step Time Lambda 466000 9320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14911e+03 6.80054e+03 3.86882e+00 4.78761e+00 -5.79937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77022e+04 -1.19262e+04 -7.76638e+04 2.05250e+04 -5.71388e+04 Temperature Pressure (bar) Constr. rmsd 3.16625e+02 -2.41815e+01 1.85646e-04 DD step 466999 load imb.: force 37.8% Step Time Lambda 467000 9340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21444e+03 6.82446e+03 8.23268e+00 1.86669e+00 -5.79555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83398e+04 -1.20600e+04 -7.83063e+04 2.09347e+04 -5.73716e+04 Temperature Pressure (bar) Constr. rmsd 3.22946e+02 6.95466e+01 1.95771e-04 DD step 467999 load imb.: force 41.6% Step Time Lambda 468000 9360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61822e+03 6.80129e+03 1.24553e+01 3.69063e+00 -5.80850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81042e+04 -1.19561e+04 -7.77096e+04 2.04435e+04 -5.72661e+04 Temperature Pressure (bar) Constr. rmsd 3.15369e+02 4.67383e+01 2.01083e-04 DD step 468999 load imb.: force 40.1% Step Time Lambda 469000 9380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39521e+03 6.91337e+03 1.67670e+01 3.81605e+00 -5.80515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85891e+04 -1.21006e+04 -7.84120e+04 2.09611e+04 -5.74508e+04 Temperature Pressure (bar) Constr. rmsd 3.23354e+02 9.34659e+01 1.94652e-04 DD step 469999 load imb.: force 38.0% Step Time Lambda 470000 9400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28170e+03 6.91877e+03 2.10963e+01 1.91231e+00 -5.76210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83917e+04 -1.20501e+04 -7.78394e+04 2.08590e+04 -5.69803e+04 Temperature Pressure (bar) Constr. rmsd 3.21779e+02 3.03631e+01 1.95967e-04 DD step 470999 load imb.: force 42.0% Step Time Lambda 471000 9420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39688e+03 6.86148e+03 1.41309e+01 2.56514e+00 -5.78468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77737e+04 -1.18883e+04 -7.72337e+04 2.04139e+04 -5.68198e+04 Temperature Pressure (bar) Constr. rmsd 3.14913e+02 -8.26851e+01 1.93027e-04 DD step 471999 load imb.: force 37.0% Step Time Lambda 472000 9440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35385e+03 7.17145e+03 8.83090e+00 5.11438e+00 -5.80782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83256e+04 -1.21477e+04 -7.80123e+04 2.04390e+04 -5.75732e+04 Temperature Pressure (bar) Constr. rmsd 3.15300e+02 -4.14752e+01 1.87779e-04 DD step 472999 load imb.: force 35.4% Step Time Lambda 473000 9460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32706e+03 6.76900e+03 1.86028e+01 6.55206e-01 -5.79806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81176e+04 -1.20217e+04 -7.80046e+04 2.11334e+04 -5.68712e+04 Temperature Pressure (bar) Constr. rmsd 3.26011e+02 -4.90367e+01 2.16498e-04 DD step 473999 load imb.: force 35.4% Step Time Lambda 474000 9480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45958e+03 6.95587e+03 1.93173e+01 2.47295e-01 -5.76930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83652e+04 -1.20960e+04 -7.77193e+04 2.09192e+04 -5.68001e+04 Temperature Pressure (bar) Constr. rmsd 3.22708e+02 7.21055e+01 2.02545e-04 DD step 474999 load imb.: force 36.4% Step Time Lambda 475000 9500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45147e+03 7.09883e+03 8.80932e+00 1.51820e+00 -5.79896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85635e+04 -1.22460e+04 -7.82384e+04 2.04734e+04 -5.77651e+04 Temperature Pressure (bar) Constr. rmsd 3.15829e+02 4.12071e-01 1.89200e-04 DD step 475999 load imb.: force 40.9% Step Time Lambda 476000 9520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26823e+03 6.80186e+03 1.58441e+01 6.21880e+00 -5.79777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80948e+04 -1.18936e+04 -7.78739e+04 2.07074e+04 -5.71665e+04 Temperature Pressure (bar) Constr. rmsd 3.19440e+02 -5.64656e+01 1.88104e-04 DD step 476999 load imb.: force 39.7% Step Time Lambda 477000 9540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46119e+03 7.00286e+03 2.06772e+01 2.15365e+00 -5.79850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84101e+04 -1.20943e+04 -7.80026e+04 2.08414e+04 -5.71611e+04 Temperature Pressure (bar) Constr. rmsd 3.21507e+02 -8.41925e+00 1.85894e-04 DD step 477999 load imb.: force 43.2% Step Time Lambda 478000 9560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63874e+03 6.83119e+03 2.43334e+01 3.31421e+00 -5.84611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76953e+04 -1.21204e+04 -7.77793e+04 2.04485e+04 -5.73308e+04 Temperature Pressure (bar) Constr. rmsd 3.15446e+02 -4.86950e+01 1.86432e-04 DD step 478999 load imb.: force 40.4% Step Time Lambda 479000 9580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41646e+03 6.97562e+03 1.82095e+01 1.92915e+00 -5.77745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86183e+04 -1.22532e+04 -7.82339e+04 2.06780e+04 -5.75558e+04 Temperature Pressure (bar) Constr. rmsd 3.18987e+02 -4.51571e+01 2.15197e-04 DD step 479999 load imb.: force 43.3% Step Time Lambda 480000 9600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36065e+03 6.98766e+03 1.49538e+01 4.71411e+00 -5.76795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84424e+04 -1.20517e+04 -7.78057e+04 2.05527e+04 -5.72530e+04 Temperature Pressure (bar) Constr. rmsd 3.17054e+02 5.14552e+01 1.91416e-04 DD step 480999 load imb.: force 37.9% Step Time Lambda 481000 9620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43234e+03 6.94877e+03 3.69272e+01 3.13078e+00 -5.78544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86161e+04 -1.21605e+04 -7.82100e+04 2.06529e+04 -5.75571e+04 Temperature Pressure (bar) Constr. rmsd 3.18599e+02 1.92321e+00 1.86625e-04 DD step 481999 load imb.: force 35.5% Step Time Lambda 482000 9640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32103e+03 7.05802e+03 2.07945e+01 2.24099e+00 -5.78647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83221e+04 -1.21222e+04 -7.79069e+04 2.07057e+04 -5.72013e+04 Temperature Pressure (bar) Constr. rmsd 3.19413e+02 -5.49142e+01 2.06143e-04 DD step 482999 load imb.: force 39.2% Step Time Lambda 483000 9660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34603e+03 6.93663e+03 1.27496e+01 2.39532e+00 -5.76528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81404e+04 -1.19953e+04 -7.74907e+04 2.05477e+04 -5.69430e+04 Temperature Pressure (bar) Constr. rmsd 3.16976e+02 -1.02819e+02 1.99348e-04 DD step 483999 load imb.: force 44.4% Step Time Lambda 484000 9680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37796e+03 6.88562e+03 2.89737e+01 3.25456e+00 -5.80794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80702e+04 -1.20565e+04 -7.79103e+04 2.10382e+04 -5.68721e+04 Temperature Pressure (bar) Constr. rmsd 3.24543e+02 -4.94038e+01 1.92188e-04 DD step 484999 load imb.: force 40.4% Step Time Lambda 485000 9700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38259e+03 7.09927e+03 1.71361e+01 4.34577e+00 -5.79026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81942e+04 -1.19616e+04 -7.75551e+04 2.05234e+04 -5.70317e+04 Temperature Pressure (bar) Constr. rmsd 3.16601e+02 -1.23867e+01 1.86308e-04 DD step 485999 load imb.: force 39.9% Step Time Lambda 486000 9720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38724e+03 6.94365e+03 1.78345e+01 2.12685e+00 -5.79089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80979e+04 -1.18954e+04 -7.75514e+04 2.01032e+04 -5.74482e+04 Temperature Pressure (bar) Constr. rmsd 3.10119e+02 -6.39157e+01 1.93538e-04 DD step 486999 load imb.: force 36.0% Step Time Lambda 487000 9740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36878e+03 7.03514e+03 3.23367e+01 4.38516e+00 -5.81160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83060e+04 -1.21650e+04 -7.81463e+04 2.05871e+04 -5.75592e+04 Temperature Pressure (bar) Constr. rmsd 3.17584e+02 3.65703e+01 1.94756e-04 DD step 487999 load imb.: force 42.9% Step Time Lambda 488000 9760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58026e+03 6.90411e+03 3.75092e+01 1.80752e+00 -5.79843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83353e+04 -1.21968e+04 -7.79927e+04 2.10528e+04 -5.69399e+04 Temperature Pressure (bar) Constr. rmsd 3.24769e+02 -9.60737e+01 2.08456e-04 DD step 488999 load imb.: force 45.2% Step Time Lambda 489000 9780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38405e+03 6.89093e+03 3.02670e+01 4.28448e+00 -5.79776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80922e+04 -1.20474e+04 -7.78078e+04 2.05214e+04 -5.72863e+04 Temperature Pressure (bar) Constr. rmsd 3.16571e+02 -1.03347e+01 2.03740e-04 DD step 489999 load imb.: force 47.5% Step Time Lambda 490000 9800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37450e+03 6.83781e+03 1.66049e+01 1.83589e+00 -5.78362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80367e+04 -1.20037e+04 -7.76459e+04 2.09875e+04 -5.66584e+04 Temperature Pressure (bar) Constr. rmsd 3.23761e+02 1.05636e+02 2.15493e-04 DD step 490999 load imb.: force 37.3% Step Time Lambda 491000 9820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42157e+03 6.68357e+03 2.65277e+01 4.62097e+00 -5.75006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78956e+04 -1.20020e+04 -7.72619e+04 2.07551e+04 -5.65068e+04 Temperature Pressure (bar) Constr. rmsd 3.20175e+02 -5.47989e+01 1.94634e-04 DD step 491999 load imb.: force 41.3% Step Time Lambda 492000 9840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52844e+03 6.91129e+03 2.08632e+01 2.80476e+00 -5.78188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86277e+04 -1.22077e+04 -7.81908e+04 2.07278e+04 -5.74630e+04 Temperature Pressure (bar) Constr. rmsd 3.19754e+02 7.75040e+01 2.02076e-04 DD step 492999 load imb.: force 39.7% Step Time Lambda 493000 9860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60046e+03 6.96538e+03 1.31883e+01 3.24428e+00 -5.77956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78590e+04 -1.22573e+04 -7.73296e+04 2.08403e+04 -5.64893e+04 Temperature Pressure (bar) Constr. rmsd 3.21490e+02 -5.98105e+01 1.97336e-04 DD step 493999 load imb.: force 42.5% Step Time Lambda 494000 9880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41562e+03 7.02617e+03 2.54424e+01 1.92838e+00 -5.82238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80972e+04 -1.21063e+04 -7.79581e+04 2.06625e+04 -5.72956e+04 Temperature Pressure (bar) Constr. rmsd 3.18748e+02 -3.23496e+01 2.03114e-04 DD step 494999 load imb.: force 42.9% Step Time Lambda 495000 9900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45786e+03 6.89960e+03 2.33369e+01 4.87325e+00 -5.78098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84737e+04 -1.21335e+04 -7.80313e+04 2.07912e+04 -5.72401e+04 Temperature Pressure (bar) Constr. rmsd 3.20733e+02 3.11636e+01 2.12686e-04 DD step 495999 load imb.: force 38.5% Step Time Lambda 496000 9920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29021e+03 7.06975e+03 1.93720e+01 3.40651e+00 -5.78919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83746e+04 -1.21028e+04 -7.79866e+04 2.05386e+04 -5.74480e+04 Temperature Pressure (bar) Constr. rmsd 3.16835e+02 4.52864e+01 2.00516e-04 DD step 496999 load imb.: force 34.2% Step Time Lambda 497000 9940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52487e+03 6.91501e+03 2.40376e+01 4.44918e+00 -5.82556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80934e+04 -1.20640e+04 -7.79447e+04 2.02606e+04 -5.76841e+04 Temperature Pressure (bar) Constr. rmsd 3.12548e+02 -9.29236e+01 1.87835e-04 DD step 497999 load imb.: force 39.2% Step Time Lambda 498000 9960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18521e+03 6.83313e+03 1.15637e+01 8.19257e-01 -5.76885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82169e+04 -1.19795e+04 -7.78542e+04 2.11630e+04 -5.66912e+04 Temperature Pressure (bar) Constr. rmsd 3.26468e+02 -4.16902e+01 2.08450e-04 DD step 498999 load imb.: force 48.0% Step Time Lambda 499000 9980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44211e+03 6.76280e+03 1.54903e+01 1.68967e+00 -5.79290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75550e+04 -1.20459e+04 -7.73078e+04 2.05022e+04 -5.68056e+04 Temperature Pressure (bar) Constr. rmsd 3.16274e+02 -3.90048e+01 1.90715e-04 DD step 499999 load imb.: force 37.5% Step Time Lambda 500000 10000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37423e+03 6.96008e+03 2.70672e+01 1.51052e+00 -5.81536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80519e+04 -1.21811e+04 -7.80236e+04 2.12081e+04 -5.68155e+04 Temperature Pressure (bar) Constr. rmsd 3.27164e+02 -8.46792e+01 1.95313e-04 DD step 500999 load imb.: force 41.0% Step Time Lambda 501000 10020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32661e+03 7.00535e+03 1.39512e+01 1.69148e+00 -5.80486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83231e+04 -1.21423e+04 -7.81664e+04 2.07436e+04 -5.74228e+04 Temperature Pressure (bar) Constr. rmsd 3.19998e+02 -4.66899e+01 2.13135e-04 DD step 501999 load imb.: force 39.5% Step Time Lambda 502000 10040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35099e+03 6.98166e+03 2.55055e+01 2.05496e+00 -5.78276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83389e+04 -1.21767e+04 -7.79830e+04 2.08263e+04 -5.71566e+04 Temperature Pressure (bar) Constr. rmsd 3.21274e+02 1.19388e+01 1.91107e-04 DD step 502999 load imb.: force 38.9% Step Time Lambda 503000 10060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66564e+03 6.99188e+03 1.33496e+01 2.93836e+00 -5.77645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85368e+04 -1.21926e+04 -7.78201e+04 2.09637e+04 -5.68564e+04 Temperature Pressure (bar) Constr. rmsd 3.23394e+02 1.20939e+02 2.07230e-04 DD step 503999 load imb.: force 39.3% Step Time Lambda 504000 10080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38176e+03 6.86342e+03 1.30132e+01 2.88565e+00 -5.78181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82316e+04 -1.21554e+04 -7.79441e+04 2.11550e+04 -5.67891e+04 Temperature Pressure (bar) Constr. rmsd 3.26345e+02 -5.31060e+01 1.97849e-04 DD step 504999 load imb.: force 44.8% Step Time Lambda 505000 10100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65899e+03 6.77565e+03 2.45980e+01 1.20038e+00 -5.78422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83921e+04 -1.21204e+04 -7.78942e+04 2.06486e+04 -5.72456e+04 Temperature Pressure (bar) Constr. rmsd 3.18533e+02 2.84765e+01 2.07549e-04 DD step 505999 load imb.: force 43.2% Step Time Lambda 506000 10120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47592e+03 6.83443e+03 2.46295e+01 4.02343e+00 -5.82740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84250e+04 -1.20707e+04 -7.84307e+04 2.10442e+04 -5.73865e+04 Temperature Pressure (bar) Constr. rmsd 3.24636e+02 1.14050e+02 2.09462e-04 DD step 506999 load imb.: force 42.9% Step Time Lambda 507000 10140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45701e+03 6.85608e+03 3.47397e+01 5.27504e+00 -5.79039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81368e+04 -1.22185e+04 -7.79062e+04 2.06446e+04 -5.72616e+04 Temperature Pressure (bar) Constr. rmsd 3.18472e+02 -6.27475e+01 1.92343e-04 DD step 507999 load imb.: force 39.2% Step Time Lambda 508000 10160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38131e+03 6.84794e+03 2.58090e+01 4.19526e+00 -5.80656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81819e+04 -1.19857e+04 -7.79740e+04 2.09132e+04 -5.70608e+04 Temperature Pressure (bar) Constr. rmsd 3.22615e+02 -4.37361e+01 1.97758e-04 DD step 508999 load imb.: force 40.1% Step Time Lambda 509000 10180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49269e+03 6.98620e+03 2.02257e+01 1.46009e+00 -5.80237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84330e+04 -1.21255e+04 -7.80815e+04 2.05650e+04 -5.75166e+04 Temperature Pressure (bar) Constr. rmsd 3.17243e+02 -2.41512e+00 1.89435e-04 DD step 509999 load imb.: force 44.5% Step Time Lambda 510000 10200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28445e+03 6.91378e+03 1.55598e+01 2.99223e+00 -5.79360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78515e+04 -1.19984e+04 -7.75691e+04 2.05717e+04 -5.69973e+04 Temperature Pressure (bar) Constr. rmsd 3.17347e+02 4.10823e+01 1.68891e-04 DD step 510999 load imb.: force 40.6% Step Time Lambda 511000 10220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43051e+03 6.92201e+03 3.71526e+01 2.90594e+00 -5.78549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80917e+04 -1.20114e+04 -7.75655e+04 2.07080e+04 -5.68574e+04 Temperature Pressure (bar) Constr. rmsd 3.19450e+02 1.13060e+01 1.97016e-04 DD step 511999 load imb.: force 41.8% Step Time Lambda 512000 10240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45074e+03 6.97234e+03 1.09662e+01 6.12392e+00 -5.77252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82102e+04 -1.21515e+04 -7.76467e+04 2.05227e+04 -5.71240e+04 Temperature Pressure (bar) Constr. rmsd 3.16590e+02 -4.18647e+01 1.92943e-04 DD step 512999 load imb.: force 37.5% Step Time Lambda 513000 10260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56166e+03 7.04956e+03 2.11510e+01 3.22347e+00 -5.79983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82607e+04 -1.20432e+04 -7.76666e+04 2.05445e+04 -5.71221e+04 Temperature Pressure (bar) Constr. rmsd 3.16928e+02 -8.62553e+01 2.07617e-04 DD step 513999 load imb.: force 42.1% Step Time Lambda 514000 10280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26156e+03 6.85437e+03 3.66606e+01 7.47719e-01 -5.78505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82593e+04 -1.18762e+04 -7.78326e+04 2.07501e+04 -5.70825e+04 Temperature Pressure (bar) Constr. rmsd 3.20099e+02 -3.04301e+01 1.94732e-04 DD step 514999 load imb.: force 46.3% Step Time Lambda 515000 10300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53602e+03 6.79405e+03 4.22291e+01 3.21486e+00 -5.79891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78955e+04 -1.21144e+04 -7.76235e+04 2.04587e+04 -5.71647e+04 Temperature Pressure (bar) Constr. rmsd 3.15604e+02 -3.32784e+01 1.75066e-04 DD step 515999 load imb.: force 35.1% Step Time Lambda 516000 10320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40593e+03 6.83466e+03 2.97410e+01 1.19137e+00 -5.78666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79586e+04 -1.19885e+04 -7.75422e+04 2.05976e+04 -5.69446e+04 Temperature Pressure (bar) Constr. rmsd 3.17746e+02 5.35189e+01 2.00802e-04 DD step 516999 load imb.: force 38.6% Step Time Lambda 517000 10340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41693e+03 6.96664e+03 2.77696e+01 1.16359e+00 -5.78668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81469e+04 -1.19925e+04 -7.75936e+04 2.06096e+04 -5.69840e+04 Temperature Pressure (bar) Constr. rmsd 3.17932e+02 -3.54333e+01 1.97927e-04 DD step 517999 load imb.: force 38.3% Step Time Lambda 518000 10360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55182e+03 6.86983e+03 2.22783e+01 4.53397e+00 -5.79631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83503e+04 -1.21882e+04 -7.80531e+04 2.07702e+04 -5.72830e+04 Temperature Pressure (bar) Constr. rmsd 3.20408e+02 3.55954e+00 1.93001e-04 DD step 518999 load imb.: force 36.5% Step Time Lambda 519000 10380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24778e+03 6.87596e+03 1.55736e+01 1.43535e+00 -5.72503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82159e+04 -1.19745e+04 -7.73000e+04 2.08868e+04 -5.64131e+04 Temperature Pressure (bar) Constr. rmsd 3.22208e+02 4.84546e+01 2.05099e-04 DD step 519999 load imb.: force 39.3% Step Time Lambda 520000 10400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38443e+03 6.86595e+03 1.46142e+01 6.48453e+00 -5.79608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81513e+04 -1.19849e+04 -7.78255e+04 2.08882e+04 -5.69374e+04 Temperature Pressure (bar) Constr. rmsd 3.22228e+02 2.23269e+01 2.02464e-04 DD step 520999 load imb.: force 39.5% Step Time Lambda 521000 10420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45008e+03 6.80962e+03 1.74100e+01 4.19489e-01 -5.77920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86246e+04 -1.21516e+04 -7.82907e+04 2.11051e+04 -5.71856e+04 Temperature Pressure (bar) Constr. rmsd 3.25574e+02 1.15461e+02 1.91387e-04 DD step 521999 load imb.: force 39.3% Step Time Lambda 522000 10440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40098e+03 6.78273e+03 2.02024e+01 1.97258e+00 -5.79291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81309e+04 -1.20625e+04 -7.79167e+04 2.07152e+04 -5.72015e+04 Temperature Pressure (bar) Constr. rmsd 3.19560e+02 4.12234e+01 1.90681e-04 DD step 522999 load imb.: force 34.1% Step Time Lambda 523000 10460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30662e+03 6.74221e+03 1.08188e+01 1.52460e+00 -5.75798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76812e+04 -1.21259e+04 -7.73258e+04 2.07307e+04 -5.65951e+04 Temperature Pressure (bar) Constr. rmsd 3.19800e+02 -2.50375e+01 2.12359e-04 DD step 523999 load imb.: force 38.9% Step Time Lambda 524000 10480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37408e+03 6.89785e+03 3.42717e+01 5.52169e+00 -5.77720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79644e+04 -1.21632e+04 -7.75879e+04 2.06697e+04 -5.69182e+04 Temperature Pressure (bar) Constr. rmsd 3.18858e+02 8.96159e+00 2.05020e-04 DD step 524999 load imb.: force 38.3% Step Time Lambda 525000 10500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23270e+03 6.79465e+03 8.72871e+00 8.03021e-01 -5.81469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78508e+04 -1.18669e+04 -7.78277e+04 2.08752e+04 -5.69526e+04 Temperature Pressure (bar) Constr. rmsd 3.22028e+02 8.56783e+00 1.85235e-04 DD step 525999 load imb.: force 41.6% Step Time Lambda 526000 10520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32874e+03 6.90937e+03 2.24917e+01 4.98721e+00 -5.80978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80537e+04 -1.19711e+04 -7.78570e+04 2.06944e+04 -5.71626e+04 Temperature Pressure (bar) Constr. rmsd 3.19240e+02 5.85394e+01 2.01328e-04 DD step 526999 load imb.: force 38.8% Step Time Lambda 527000 10540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53490e+03 6.74380e+03 1.14418e+01 1.82259e+00 -5.76001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80901e+04 -1.20282e+04 -7.74264e+04 2.09194e+04 -5.65070e+04 Temperature Pressure (bar) Constr. rmsd 3.22710e+02 1.39729e+02 1.90150e-04 DD step 527999 load imb.: force 35.3% Step Time Lambda 528000 10560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54653e+03 6.80523e+03 1.49429e+01 4.63482e+00 -5.79464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80637e+04 -1.22101e+04 -7.78489e+04 2.05278e+04 -5.73211e+04 Temperature Pressure (bar) Constr. rmsd 3.16669e+02 -5.41322e+00 1.82414e-04 DD step 528999 load imb.: force 39.6% Step Time Lambda 529000 10580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53358e+03 6.85487e+03 1.34524e+01 2.76906e+00 -5.81067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79423e+04 -1.21704e+04 -7.78147e+04 2.10099e+04 -5.68048e+04 Temperature Pressure (bar) Constr. rmsd 3.24106e+02 1.16674e+02 2.01795e-04 DD step 529999 load imb.: force 38.6% Step Time Lambda 530000 10600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56737e+03 6.85946e+03 2.32716e+01 1.90153e+00 -5.75659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81954e+04 -1.21046e+04 -7.74139e+04 2.09366e+04 -5.64774e+04 Temperature Pressure (bar) Constr. rmsd 3.22975e+02 7.24717e+01 2.01905e-04 DD step 530999 load imb.: force 41.5% Step Time Lambda 531000 10620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48590e+03 6.94400e+03 1.59477e+01 5.85982e+00 -5.80324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81235e+04 -1.18547e+04 -7.75589e+04 2.07428e+04 -5.68161e+04 Temperature Pressure (bar) Constr. rmsd 3.19986e+02 9.98423e+01 1.93898e-04 DD step 531999 load imb.: force 35.5% Step Time Lambda 532000 10640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21550e+03 6.95778e+03 2.03188e+01 1.75603e+00 -5.77794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85577e+04 -1.20756e+04 -7.82174e+04 2.04943e+04 -5.77230e+04 Temperature Pressure (bar) Constr. rmsd 3.16153e+02 1.31714e+02 1.86325e-04 DD step 532999 load imb.: force 33.8% Step Time Lambda 533000 10660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56388e+03 6.99379e+03 1.91041e+01 4.77139e+00 -5.78612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80692e+04 -1.20480e+04 -7.73968e+04 2.07294e+04 -5.66675e+04 Temperature Pressure (bar) Constr. rmsd 3.19779e+02 -1.83969e+01 1.98262e-04 DD step 533999 load imb.: force 38.4% Step Time Lambda 534000 10680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49567e+03 6.77942e+03 3.32672e+01 1.08866e+01 -5.81289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79530e+04 -1.18960e+04 -7.76587e+04 2.06940e+04 -5.69647e+04 Temperature Pressure (bar) Constr. rmsd 3.19233e+02 -2.46405e+01 1.88708e-04 DD step 534999 load imb.: force 41.5% Step Time Lambda 535000 10700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35647e+03 6.80880e+03 1.33492e+01 6.39566e-01 -5.82006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81837e+04 -1.20410e+04 -7.82461e+04 2.05387e+04 -5.77074e+04 Temperature Pressure (bar) Constr. rmsd 3.16837e+02 7.13255e+01 1.84079e-04 DD step 535999 load imb.: force 36.0% Step Time Lambda 536000 10720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50938e+03 6.85542e+03 1.58261e+01 1.99983e+00 -5.78296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79399e+04 -1.20677e+04 -7.74546e+04 2.08246e+04 -5.66300e+04 Temperature Pressure (bar) Constr. rmsd 3.21248e+02 2.35572e+01 2.11084e-04 DD step 536999 load imb.: force 40.3% Step Time Lambda 537000 10740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45903e+03 6.90859e+03 2.97737e+01 2.07517e+00 -5.77783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81503e+04 -1.19998e+04 -7.75289e+04 2.05000e+04 -5.70289e+04 Temperature Pressure (bar) Constr. rmsd 3.16240e+02 -8.85606e+01 1.99119e-04 DD step 537999 load imb.: force 38.5% Step Time Lambda 538000 10760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30195e+03 6.91120e+03 4.25752e+01 5.85839e+00 -5.78832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82451e+04 -1.21419e+04 -7.80085e+04 2.05660e+04 -5.74425e+04 Temperature Pressure (bar) Constr. rmsd 3.17259e+02 3.85483e+01 1.91592e-04 DD step 538999 load imb.: force 40.3% Step Time Lambda 539000 10780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31193e+03 6.80263e+03 1.98627e+01 3.26819e+00 -5.78358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80406e+04 -1.20358e+04 -7.77744e+04 2.02015e+04 -5.75729e+04 Temperature Pressure (bar) Constr. rmsd 3.11636e+02 3.19865e+01 1.83679e-04 DD step 539999 load imb.: force 38.3% Step Time Lambda 540000 10800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48808e+03 6.87743e+03 3.07360e+01 2.19637e+00 -5.82182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79514e+04 -1.20527e+04 -7.78238e+04 2.06374e+04 -5.71864e+04 Temperature Pressure (bar) Constr. rmsd 3.18360e+02 1.95719e+01 2.03975e-04 DD step 540999 load imb.: force 35.4% Step Time Lambda 541000 10820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40172e+03 6.72802e+03 2.17858e+01 2.28180e+00 -5.80122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80372e+04 -1.20730e+04 -7.79686e+04 2.10894e+04 -5.68792e+04 Temperature Pressure (bar) Constr. rmsd 3.25332e+02 -7.81408e+01 2.11327e-04 DD step 541999 load imb.: force 42.2% Step Time Lambda 542000 10840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37106e+03 6.86525e+03 9.39250e+00 1.08347e+00 -5.79432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78327e+04 -1.20239e+04 -7.75529e+04 2.12371e+04 -5.63158e+04 Temperature Pressure (bar) Constr. rmsd 3.27612e+02 2.65974e+01 1.98438e-04 DD step 542999 load imb.: force 35.3% Step Time Lambda 543000 10860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38368e+03 6.70402e+03 2.56568e+01 3.17063e+00 -5.76125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79971e+04 -1.19414e+04 -7.74345e+04 2.09841e+04 -5.64504e+04 Temperature Pressure (bar) Constr. rmsd 3.23708e+02 -9.58815e+00 1.98732e-04 DD step 543999 load imb.: force 37.2% Step Time Lambda 544000 10880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28182e+03 6.88813e+03 9.70301e+00 4.09135e+00 -5.79105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81572e+04 -1.19259e+04 -7.78098e+04 2.08647e+04 -5.69451e+04 Temperature Pressure (bar) Constr. rmsd 3.21867e+02 5.95933e+01 1.88300e-04 DD step 544999 load imb.: force 35.0% Step Time Lambda 545000 10900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34377e+03 6.86320e+03 1.20883e+01 2.52579e+00 -5.78812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80931e+04 -1.19167e+04 -7.76694e+04 2.07228e+04 -5.69466e+04 Temperature Pressure (bar) Constr. rmsd 3.19677e+02 4.97945e+01 2.00341e-04 DD step 545999 load imb.: force 35.4% Step Time Lambda 546000 10920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40466e+03 6.90608e+03 3.26754e+01 2.96108e+00 -5.81749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82506e+04 -1.21160e+04 -7.81951e+04 2.05843e+04 -5.76108e+04 Temperature Pressure (bar) Constr. rmsd 3.17540e+02 -3.74788e+01 1.78525e-04 DD step 546999 load imb.: force 46.7% Step Time Lambda 547000 10940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64350e+03 6.89989e+03 1.33922e+01 2.60270e+00 -5.81014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78804e+04 -1.20667e+04 -7.74891e+04 2.03897e+04 -5.70994e+04 Temperature Pressure (bar) Constr. rmsd 3.14539e+02 9.55577e+00 1.94130e-04 DD step 547999 load imb.: force 37.2% Step Time Lambda 548000 10960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32201e+03 6.92207e+03 1.03076e+01 6.57927e+00 -5.76332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82022e+04 -1.19869e+04 -7.75612e+04 2.06434e+04 -5.69179e+04 Temperature Pressure (bar) Constr. rmsd 3.18452e+02 9.28826e+01 2.06005e-04 DD step 548999 load imb.: force 42.1% Step Time Lambda 549000 10980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43547e+03 6.92765e+03 1.74154e+01 1.67108e+00 -5.80296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79981e+04 -1.20222e+04 -7.76678e+04 2.09031e+04 -5.67647e+04 Temperature Pressure (bar) Constr. rmsd 3.22458e+02 -3.69828e+00 1.98126e-04 DD step 549999 load imb.: force 39.9% Step Time Lambda 550000 11000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39616e+03 6.85020e+03 1.59486e+01 4.28959e+00 -5.84134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85806e+04 -1.21935e+04 -7.89209e+04 2.02079e+04 -5.87131e+04 Temperature Pressure (bar) Constr. rmsd 3.11734e+02 4.33693e+01 1.87852e-04 DD step 550999 load imb.: force 36.4% Step Time Lambda 551000 11020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39546e+03 6.92466e+03 1.68015e+01 3.11273e+00 -5.78933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80491e+04 -1.19952e+04 -7.75976e+04 2.08716e+04 -5.67260e+04 Temperature Pressure (bar) Constr. rmsd 3.21973e+02 -4.89366e+01 1.89129e-04 DD step 551999 load imb.: force 36.4% Step Time Lambda 552000 11040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49097e+03 7.02597e+03 1.93778e+01 5.73042e+00 -5.79520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84890e+04 -1.21261e+04 -7.80250e+04 2.10701e+04 -5.69549e+04 Temperature Pressure (bar) Constr. rmsd 3.25035e+02 -2.52370e-01 2.02460e-04 DD step 552999 load imb.: force 48.8% Step Time Lambda 553000 11060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45488e+03 6.84572e+03 8.96878e+00 1.77231e+00 -5.76537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80350e+04 -1.19614e+04 -7.73387e+04 2.03997e+04 -5.69390e+04 Temperature Pressure (bar) Constr. rmsd 3.14694e+02 -1.15586e+01 1.93128e-04 DD step 553999 load imb.: force 39.0% Step Time Lambda 554000 11080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54660e+03 6.84955e+03 6.53948e+00 1.68898e+00 -5.76389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81085e+04 -1.20604e+04 -7.74034e+04 2.07436e+04 -5.66599e+04 Temperature Pressure (bar) Constr. rmsd 3.19998e+02 6.93411e+01 1.86543e-04 DD step 554999 load imb.: force 36.4% Step Time Lambda 555000 11100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23211e+03 6.85406e+03 1.33289e+01 1.96438e+00 -5.75810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83009e+04 -1.20441e+04 -7.78245e+04 2.06747e+04 -5.71498e+04 Temperature Pressure (bar) Constr. rmsd 3.18936e+02 8.80540e+01 1.94463e-04 DD step 555999 load imb.: force 42.7% Step Time Lambda 556000 11120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42662e+03 6.89818e+03 8.80606e+00 4.30180e-01 -5.83447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80799e+04 -1.20360e+04 -7.81265e+04 2.05153e+04 -5.76112e+04 Temperature Pressure (bar) Constr. rmsd 3.16477e+02 -1.00207e+01 1.93472e-04 DD step 556999 load imb.: force 43.0% Step Time Lambda 557000 11140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25524e+03 6.87815e+03 3.71431e+01 1.75407e+00 -5.83840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80182e+04 -1.20001e+04 -7.82300e+04 2.05304e+04 -5.76996e+04 Temperature Pressure (bar) Constr. rmsd 3.16710e+02 1.56743e+01 1.88693e-04 DD step 557999 load imb.: force 38.3% Step Time Lambda 558000 11160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39603e+03 7.16104e+03 2.55901e+01 1.20844e+00 -5.79674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88808e+04 -1.21599e+04 -7.84242e+04 2.03579e+04 -5.80663e+04 Temperature Pressure (bar) Constr. rmsd 3.14048e+02 -5.09240e+01 1.73328e-04 DD step 558999 load imb.: force 38.4% Step Time Lambda 559000 11180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51682e+03 6.93332e+03 1.45727e+01 1.63188e+00 -5.77559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79592e+04 -1.20482e+04 -7.72969e+04 2.07541e+04 -5.65428e+04 Temperature Pressure (bar) Constr. rmsd 3.20160e+02 8.23951e+01 2.07172e-04 DD step 559999 load imb.: force 42.4% Step Time Lambda 560000 11200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42774e+03 6.83644e+03 2.01041e+01 4.24304e+00 -5.83657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79878e+04 -1.20818e+04 -7.81468e+04 2.07553e+04 -5.73915e+04 Temperature Pressure (bar) Constr. rmsd 3.20178e+02 -1.20539e+01 2.01151e-04 DD step 560999 load imb.: force 37.0% Step Time Lambda 561000 11220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23297e+03 7.05815e+03 2.68997e+01 8.90251e+00 -5.77820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83762e+04 -1.21733e+04 -7.80045e+04 2.11434e+04 -5.68611e+04 Temperature Pressure (bar) Constr. rmsd 3.26166e+02 1.53156e+02 2.16993e-04 DD step 561999 load imb.: force 39.3% Step Time Lambda 562000 11240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35495e+03 7.10790e+03 2.23456e+01 7.69879e-01 -5.74855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83239e+04 -1.21209e+04 -7.74443e+04 2.05586e+04 -5.68858e+04 Temperature Pressure (bar) Constr. rmsd 3.17144e+02 -6.85163e+01 1.78206e-04 DD step 562999 load imb.: force 37.3% Step Time Lambda 563000 11260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14048e+03 6.97128e+03 1.76036e+01 3.27673e+00 -5.78765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86523e+04 -1.20001e+04 -7.83964e+04 2.11278e+04 -5.72686e+04 Temperature Pressure (bar) Constr. rmsd 3.25925e+02 4.44665e+01 2.02410e-04 DD step 563999 load imb.: force 39.7% Step Time Lambda 564000 11280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47751e+03 6.90717e+03 3.71038e+01 2.89403e+00 -5.78692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81627e+04 -1.20087e+04 -7.76159e+04 2.03914e+04 -5.72245e+04 Temperature Pressure (bar) Constr. rmsd 3.14566e+02 6.36043e+01 1.92576e-04 DD step 564999 load imb.: force 34.5% Step Time Lambda 565000 11300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51761e+03 6.97576e+03 1.54948e+01 1.44031e+00 -5.81450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80452e+04 -1.21351e+04 -7.78149e+04 2.05258e+04 -5.72892e+04 Temperature Pressure (bar) Constr. rmsd 3.16638e+02 8.64965e+01 1.95702e-04 DD step 565999 load imb.: force 35.6% Step Time Lambda 566000 11320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51999e+03 6.92043e+03 1.95150e+01 1.12960e+00 -5.80319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82374e+04 -1.21828e+04 -7.79910e+04 2.06344e+04 -5.73567e+04 Temperature Pressure (bar) Constr. rmsd 3.18313e+02 -4.59330e+01 1.90482e-04 DD step 566999 load imb.: force 33.3% Step Time Lambda 567000 11340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34873e+03 6.92648e+03 1.09393e+01 1.49172e+00 -5.75807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80379e+04 -1.21002e+04 -7.74312e+04 2.06695e+04 -5.67617e+04 Temperature Pressure (bar) Constr. rmsd 3.18854e+02 2.93689e+01 1.97499e-04 DD step 567999 load imb.: force 39.3% Step Time Lambda 568000 11360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37667e+03 6.83447e+03 7.24467e+00 3.89955e+00 -5.82374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79604e+04 -1.20937e+04 -7.80693e+04 2.08599e+04 -5.72094e+04 Temperature Pressure (bar) Constr. rmsd 3.21793e+02 4.94708e+00 1.87402e-04 DD step 568999 load imb.: force 38.1% Step Time Lambda 569000 11380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38892e+03 6.82584e+03 1.47237e+01 2.23148e+00 -5.82994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80142e+04 -1.19909e+04 -7.80728e+04 2.07301e+04 -5.73426e+04 Temperature Pressure (bar) Constr. rmsd 3.19791e+02 -3.59854e+01 1.74986e-04 DD step 569999 load imb.: force 39.7% Step Time Lambda 570000 11400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46749e+03 7.00990e+03 3.53734e+01 2.00903e+00 -5.80372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83496e+04 -1.20427e+04 -7.79146e+04 2.11336e+04 -5.67811e+04 Temperature Pressure (bar) Constr. rmsd 3.26014e+02 -9.07978e+00 2.10472e-04 DD step 570999 load imb.: force 45.0% Step Time Lambda 571000 11420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22348e+03 6.85999e+03 2.31685e+01 1.13670e+00 -5.77884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81506e+04 -1.18563e+04 -7.76875e+04 2.05836e+04 -5.71039e+04 Temperature Pressure (bar) Constr. rmsd 3.17530e+02 1.36904e+01 1.86178e-04 DD step 571999 load imb.: force 35.4% Step Time Lambda 572000 11440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39608e+03 6.82033e+03 3.10164e+01 8.14582e-01 -5.74566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79435e+04 -1.20520e+04 -7.72039e+04 2.05198e+04 -5.66841e+04 Temperature Pressure (bar) Constr. rmsd 3.16546e+02 -4.09376e+00 1.80817e-04 DD step 572999 load imb.: force 36.8% Step Time Lambda 573000 11460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50821e+03 6.82540e+03 1.87289e+01 2.40836e+00 -5.76399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79194e+04 -1.19449e+04 -7.71495e+04 2.12901e+04 -5.58594e+04 Temperature Pressure (bar) Constr. rmsd 3.28429e+02 3.40745e+01 1.79621e-04 DD step 573999 load imb.: force 34.3% Step Time Lambda 574000 11480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48334e+03 6.73198e+03 1.51009e+01 9.98346e-01 -5.83490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76479e+04 -1.20986e+04 -7.78641e+04 2.07782e+04 -5.70859e+04 Temperature Pressure (bar) Constr. rmsd 3.20533e+02 -5.32934e+01 1.90128e-04 DD step 574999 load imb.: force 49.9% Step Time Lambda 575000 11500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58331e+03 6.99435e+03 2.38057e+01 1.45292e+00 -5.78927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81849e+04 -1.21486e+04 -7.76233e+04 2.07164e+04 -5.69069e+04 Temperature Pressure (bar) Constr. rmsd 3.19579e+02 -9.15598e+01 1.97351e-04 DD step 575999 load imb.: force 40.6% Step Time Lambda 576000 11520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37590e+03 6.85829e+03 2.47846e+01 6.33997e+00 -5.78047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84136e+04 -1.20870e+04 -7.80400e+04 2.10306e+04 -5.70095e+04 Temperature Pressure (bar) Constr. rmsd 3.24425e+02 -1.42655e+01 2.14277e-04 DD step 576999 load imb.: force 45.7% Step Time Lambda 577000 11540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38029e+03 6.91010e+03 1.14286e+01 7.69634e+00 -5.76278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80696e+04 -1.19726e+04 -7.73605e+04 2.05849e+04 -5.67756e+04 Temperature Pressure (bar) Constr. rmsd 3.17551e+02 -6.46486e-01 1.86977e-04 DD step 577999 load imb.: force 43.4% Step Time Lambda 578000 11560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.73592e+03 7.10518e+03 1.80585e+01 1.11408e+00 -5.81374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84858e+04 -1.22618e+04 -7.80247e+04 2.11838e+04 -5.68409e+04 Temperature Pressure (bar) Constr. rmsd 3.26789e+02 1.18272e+02 2.06115e-04 DD step 578999 load imb.: force 42.7% Step Time Lambda 579000 11580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45780e+03 6.93873e+03 1.47209e+01 1.79924e+00 -5.77703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79021e+04 -1.19891e+04 -7.72485e+04 2.05203e+04 -5.67282e+04 Temperature Pressure (bar) Constr. rmsd 3.16554e+02 -2.76208e+01 1.91451e-04 DD step 579999 load imb.: force 41.0% Step Time Lambda 580000 11600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46958e+03 6.94402e+03 1.97095e+01 2.23686e+00 -5.81217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86373e+04 -1.21676e+04 -7.84911e+04 2.09236e+04 -5.75675e+04 Temperature Pressure (bar) Constr. rmsd 3.22775e+02 1.26211e+02 1.93012e-04 DD step 580999 load imb.: force 40.1% Step Time Lambda 581000 11620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28374e+03 6.77817e+03 2.46785e+01 2.36243e+00 -5.80213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76616e+04 -1.18715e+04 -7.74653e+04 2.03871e+04 -5.70783e+04 Temperature Pressure (bar) Constr. rmsd 3.14499e+02 -6.40585e+01 2.16442e-04 DD step 581999 load imb.: force 40.7% Step Time Lambda 582000 11640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34738e+03 6.91746e+03 4.53603e+01 1.53868e+00 -5.84367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82480e+04 -1.21328e+04 -7.85057e+04 2.06615e+04 -5.78442e+04 Temperature Pressure (bar) Constr. rmsd 3.18732e+02 6.83185e+01 1.98047e-04 DD step 582999 load imb.: force 40.2% Step Time Lambda 583000 11660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42833e+03 6.99397e+03 3.08263e+01 2.90753e+00 -5.77880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83545e+04 -1.21797e+04 -7.78661e+04 2.05330e+04 -5.73331e+04 Temperature Pressure (bar) Constr. rmsd 3.16750e+02 8.97730e+00 1.78164e-04 DD step 583999 load imb.: force 40.6% Step Time Lambda 584000 11680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49732e+03 6.87805e+03 2.34015e+01 2.82649e+00 -5.79252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79437e+04 -1.20960e+04 -7.75632e+04 2.09246e+04 -5.66386e+04 Temperature Pressure (bar) Constr. rmsd 3.22791e+02 7.43052e+01 2.09894e-04 DD step 584999 load imb.: force 36.3% Step Time Lambda 585000 11700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52861e+03 6.91830e+03 1.74649e+01 5.05414e+00 -5.78915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84985e+04 -1.21037e+04 -7.80242e+04 2.04198e+04 -5.76044e+04 Temperature Pressure (bar) Constr. rmsd 3.15004e+02 1.29595e+01 1.96220e-04 DD step 585999 load imb.: force 34.4% Step Time Lambda 586000 11720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41119e+03 6.90927e+03 2.51110e+01 4.22893e+00 -5.84071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83181e+04 -1.21106e+04 -7.84860e+04 2.11477e+04 -5.73383e+04 Temperature Pressure (bar) Constr. rmsd 3.26232e+02 -4.03425e+00 1.91889e-04 DD step 586999 load imb.: force 36.6% Step Time Lambda 587000 11740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42382e+03 6.87394e+03 1.38744e+01 2.52470e+00 -5.76237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79543e+04 -1.19730e+04 -7.72368e+04 2.06161e+04 -5.66207e+04 Temperature Pressure (bar) Constr. rmsd 3.18032e+02 -3.55406e+01 1.97898e-04 DD step 587999 load imb.: force 44.3% Step Time Lambda 588000 11760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32457e+03 7.05431e+03 1.83404e+01 1.53015e+00 -5.76609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85684e+04 -1.20812e+04 -7.79117e+04 2.05215e+04 -5.73902e+04 Temperature Pressure (bar) Constr. rmsd 3.16572e+02 -3.22720e+01 1.86435e-04 DD step 588999 load imb.: force 40.7% Step Time Lambda 589000 11780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55457e+03 6.90517e+03 1.69308e+01 7.17181e-01 -5.76961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83109e+04 -1.22403e+04 -7.77699e+04 2.07222e+04 -5.70476e+04 Temperature Pressure (bar) Constr. rmsd 3.19669e+02 4.38484e+01 1.76574e-04 DD step 589999 load imb.: force 39.6% Step Time Lambda 590000 11800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23909e+03 6.94687e+03 1.91745e+01 3.69757e+00 -5.77121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79331e+04 -1.19459e+04 -7.73822e+04 2.08047e+04 -5.65775e+04 Temperature Pressure (bar) Constr. rmsd 3.20941e+02 -4.56705e+01 1.97210e-04 DD step 590999 load imb.: force 35.9% Step Time Lambda 591000 11820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11264e+03 6.84466e+03 1.51918e+01 2.62276e+00 -5.79240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77284e+04 -1.18928e+04 -7.75701e+04 2.06071e+04 -5.69630e+04 Temperature Pressure (bar) Constr. rmsd 3.17893e+02 -2.84320e+01 2.03296e-04 DD step 591999 load imb.: force 39.9% Step Time Lambda 592000 11840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37779e+03 7.09619e+03 3.53016e+01 9.58771e-01 -5.77464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82998e+04 -1.22160e+04 -7.77519e+04 2.05021e+04 -5.72498e+04 Temperature Pressure (bar) Constr. rmsd 3.16274e+02 -5.06459e+01 2.02154e-04 DD step 592999 load imb.: force 45.6% Step Time Lambda 593000 11860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41488e+03 6.84408e+03 1.56992e+01 4.80074e+00 -5.79265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84015e+04 -1.21552e+04 -7.82037e+04 2.08110e+04 -5.73927e+04 Temperature Pressure (bar) Constr. rmsd 3.21039e+02 -5.26360e+01 1.90104e-04 DD step 593999 load imb.: force 35.5% Step Time Lambda 594000 11880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45345e+03 6.72941e+03 1.80121e+01 3.83048e+00 -5.77877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78664e+04 -1.19850e+04 -7.74344e+04 2.10220e+04 -5.64124e+04 Temperature Pressure (bar) Constr. rmsd 3.24293e+02 3.81639e+01 2.00922e-04 DD step 594999 load imb.: force 39.2% Step Time Lambda 595000 11900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62495e+03 6.84161e+03 1.90172e+01 4.48894e-01 -5.83812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80645e+04 -1.21447e+04 -7.81044e+04 2.08156e+04 -5.72887e+04 Temperature Pressure (bar) Constr. rmsd 3.21110e+02 9.76349e+00 1.87015e-04 DD step 595999 load imb.: force 37.4% Step Time Lambda 596000 11920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34833e+03 6.91920e+03 2.18148e+01 7.53063e-01 -5.81326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80226e+04 -1.20289e+04 -7.78940e+04 2.09463e+04 -5.69477e+04 Temperature Pressure (bar) Constr. rmsd 3.23125e+02 1.28229e+01 2.04877e-04 DD step 596999 load imb.: force 41.6% Step Time Lambda 597000 11940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54304e+03 6.86021e+03 1.76385e+01 4.14395e+00 -5.76397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82604e+04 -1.22761e+04 -7.77511e+04 2.10252e+04 -5.67260e+04 Temperature Pressure (bar) Constr. rmsd 3.24342e+02 6.74875e+01 2.11155e-04 DD step 597999 load imb.: force 42.6% Step Time Lambda 598000 11960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37225e+03 6.98928e+03 3.55692e+01 2.63399e+00 -5.74775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80775e+04 -1.20761e+04 -7.72314e+04 2.08332e+04 -5.63982e+04 Temperature Pressure (bar) Constr. rmsd 3.21381e+02 7.42253e+01 1.90645e-04 DD step 598999 load imb.: force 40.3% Step Time Lambda 599000 11980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33398e+03 6.67668e+03 2.09388e+01 4.52702e+00 -5.80983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78909e+04 -1.19781e+04 -7.79313e+04 2.05697e+04 -5.73616e+04 Temperature Pressure (bar) Constr. rmsd 3.17315e+02 3.62120e+01 2.12629e-04 DD step 599999 load imb.: force 36.0% Step Time Lambda 600000 12000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41565e+03 6.75092e+03 1.68968e+01 3.98550e+00 -5.78591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78550e+04 -1.19573e+04 -7.74839e+04 2.08974e+04 -5.65866e+04 Temperature Pressure (bar) Constr. rmsd 3.22370e+02 7.45575e+01 2.08307e-04 DD step 600999 load imb.: force 34.7% Step Time Lambda 601000 12020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35249e+03 6.80771e+03 1.72049e+01 5.67950e+00 -5.81067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80182e+04 -1.19527e+04 -7.78946e+04 2.06283e+04 -5.72662e+04 Temperature Pressure (bar) Constr. rmsd 3.18220e+02 -3.71772e+01 1.89426e-04 DD step 601999 load imb.: force 38.9% Step Time Lambda 602000 12040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46027e+03 6.86077e+03 1.89937e+01 1.28831e-01 -5.81861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82152e+04 -1.20332e+04 -7.80943e+04 2.03390e+04 -5.77552e+04 Temperature Pressure (bar) Constr. rmsd 3.13757e+02 -4.84653e+01 1.95340e-04 DD step 602999 load imb.: force 40.9% Step Time Lambda 603000 12060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34970e+03 7.06146e+03 1.88368e+01 3.68952e-01 -5.78544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84139e+04 -1.20962e+04 -7.79341e+04 2.08985e+04 -5.70356e+04 Temperature Pressure (bar) Constr. rmsd 3.22389e+02 4.27120e+01 1.91812e-04 DD step 603999 load imb.: force 45.4% Step Time Lambda 604000 12080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37176e+03 6.66886e+03 7.60018e+00 1.40710e+00 -5.78956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81645e+04 -1.18876e+04 -7.78981e+04 2.06433e+04 -5.72548e+04 Temperature Pressure (bar) Constr. rmsd 3.18451e+02 2.40985e+01 2.06156e-04 DD step 604999 load imb.: force 39.6% Step Time Lambda 605000 12100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38582e+03 6.84067e+03 2.59267e+01 1.46123e+00 -5.75488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80881e+04 -1.19705e+04 -7.73536e+04 2.08580e+04 -5.64956e+04 Temperature Pressure (bar) Constr. rmsd 3.21763e+02 5.45316e+01 1.98241e-04 DD step 605999 load imb.: force 39.6% Step Time Lambda 606000 12120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45272e+03 6.68458e+03 2.93024e+01 2.21781e+00 -5.75581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78158e+04 -1.20058e+04 -7.72109e+04 2.03374e+04 -5.68735e+04 Temperature Pressure (bar) Constr. rmsd 3.13733e+02 5.57855e+00 1.85864e-04 DD step 606999 load imb.: force 38.3% Step Time Lambda 607000 12140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25514e+03 6.89960e+03 2.77885e+01 1.20203e+00 -5.81255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81182e+04 -1.20481e+04 -7.81081e+04 2.07872e+04 -5.73209e+04 Temperature Pressure (bar) Constr. rmsd 3.20671e+02 -6.05051e+00 1.92237e-04 DD step 607999 load imb.: force 43.7% Step Time Lambda 608000 12160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53287e+03 7.15878e+03 2.22966e+01 1.78279e+00 -5.79197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86082e+04 -1.22340e+04 -7.80461e+04 2.07128e+04 -5.73334e+04 Temperature Pressure (bar) Constr. rmsd 3.19523e+02 4.51391e+01 1.96259e-04 DD step 608999 load imb.: force 39.9% Step Time Lambda 609000 12180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61995e+03 6.80748e+03 3.33020e+01 2.37121e+00 -5.81538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80222e+04 -1.20659e+04 -7.77789e+04 2.05943e+04 -5.71845e+04 Temperature Pressure (bar) Constr. rmsd 3.17696e+02 -9.66705e-01 1.88515e-04 DD step 609999 load imb.: force 38.5% Step Time Lambda 610000 12200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62739e+03 6.86529e+03 1.81419e+01 3.72929e+00 -5.75681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80033e+04 -1.20117e+04 -7.70686e+04 2.13641e+04 -5.57045e+04 Temperature Pressure (bar) Constr. rmsd 3.29570e+02 -3.89838e+01 1.89684e-04 DD step 610999 load imb.: force 42.6% Step Time Lambda 611000 12220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43576e+03 6.93280e+03 3.20099e+01 3.27855e+00 -5.82672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84733e+04 -1.20044e+04 -7.83411e+04 2.07678e+04 -5.75733e+04 Temperature Pressure (bar) Constr. rmsd 3.20372e+02 -1.83248e+01 1.95062e-04 DD step 611999 load imb.: force 44.9% Step Time Lambda 612000 12240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31344e+03 6.89376e+03 1.16384e+01 2.96287e+00 -5.80284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80660e+04 -1.21017e+04 -7.79743e+04 2.08974e+04 -5.70769e+04 Temperature Pressure (bar) Constr. rmsd 3.22371e+02 -1.19325e+01 1.81295e-04 DD step 612999 load imb.: force 38.3% Step Time Lambda 613000 12260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56906e+03 6.86942e+03 2.79953e+01 5.50460e-01 -5.80594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81043e+04 -1.20617e+04 -7.77584e+04 2.07750e+04 -5.69834e+04 Temperature Pressure (bar) Constr. rmsd 3.20482e+02 -4.89019e+01 2.00156e-04 DD step 613999 load imb.: force 36.0% Step Time Lambda 614000 12280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42358e+03 6.88510e+03 1.16967e+01 2.28884e+00 -5.78049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82996e+04 -1.20868e+04 -7.78686e+04 2.08092e+04 -5.70595e+04 Temperature Pressure (bar) Constr. rmsd 3.21010e+02 6.43204e+01 1.87138e-04 DD step 614999 load imb.: force 42.0% Step Time Lambda 615000 12300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14184e+03 7.02380e+03 2.49303e+01 4.88510e+00 -5.79243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82621e+04 -1.20260e+04 -7.80170e+04 2.09637e+04 -5.70533e+04 Temperature Pressure (bar) Constr. rmsd 3.23393e+02 -4.40667e+01 1.94692e-04 DD step 615999 load imb.: force 43.5% Step Time Lambda 616000 12320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25879e+03 7.05454e+03 2.08222e+01 4.24712e+00 -5.79958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77802e+04 -1.19499e+04 -7.73875e+04 2.06014e+04 -5.67861e+04 Temperature Pressure (bar) Constr. rmsd 3.17804e+02 -1.65782e+01 1.94216e-04 DD step 616999 load imb.: force 50.8% Step Time Lambda 617000 12340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39195e+03 6.81033e+03 3.70932e+01 5.37446e+00 -5.78691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78456e+04 -1.20329e+04 -7.75028e+04 2.08396e+04 -5.66632e+04 Temperature Pressure (bar) Constr. rmsd 3.21480e+02 -4.17820e+01 1.87668e-04 DD step 617999 load imb.: force 43.6% Step Time Lambda 618000 12360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31029e+03 6.94337e+03 2.22399e+01 1.61492e+00 -5.75757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84775e+04 -1.21201e+04 -7.78958e+04 2.05396e+04 -5.73562e+04 Temperature Pressure (bar) Constr. rmsd 3.16852e+02 -4.19749e+01 1.77689e-04 DD step 618999 load imb.: force 38.5% Step Time Lambda 619000 12380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49278e+03 6.96114e+03 1.28860e+01 4.63159e+00 -5.78934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77661e+04 -1.19520e+04 -7.71401e+04 2.06643e+04 -5.64758e+04 Temperature Pressure (bar) Constr. rmsd 3.18775e+02 -4.91409e+01 1.97552e-04 DD step 619999 load imb.: force 39.1% Step Time Lambda 620000 12400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30715e+03 7.26549e+03 3.07050e+01 1.69682e+00 -5.74261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85910e+04 -1.21445e+04 -7.75566e+04 2.08082e+04 -5.67484e+04 Temperature Pressure (bar) Constr. rmsd 3.20995e+02 -9.49559e+01 1.98759e-04 DD step 620999 load imb.: force 41.2% Step Time Lambda 621000 12420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51578e+03 6.85696e+03 2.58234e+01 2.05017e+00 -5.76088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79779e+04 -1.21635e+04 -7.73496e+04 2.06460e+04 -5.67036e+04 Temperature Pressure (bar) Constr. rmsd 3.18493e+02 1.51560e+01 1.82728e-04 DD step 621999 load imb.: force 40.3% Step Time Lambda 622000 12440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27859e+03 7.02218e+03 3.31263e+01 9.42334e-01 -5.76643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82775e+04 -1.21273e+04 -7.77343e+04 2.04847e+04 -5.72495e+04 Temperature Pressure (bar) Constr. rmsd 3.16005e+02 -6.41667e+01 2.01369e-04 DD step 622999 load imb.: force 43.0% Step Time Lambda 623000 12460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50584e+03 6.99058e+03 1.80997e+01 1.73384e+00 -5.82494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82359e+04 -1.21172e+04 -7.80862e+04 2.07946e+04 -5.72916e+04 Temperature Pressure (bar) Constr. rmsd 3.20785e+02 -2.21256e+01 1.88173e-04 DD step 623999 load imb.: force 40.0% Step Time Lambda 624000 12480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41088e+03 6.95751e+03 1.37850e+01 4.65111e-01 -5.80789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82778e+04 -1.22260e+04 -7.82000e+04 2.12468e+04 -5.69532e+04 Temperature Pressure (bar) Constr. rmsd 3.27761e+02 4.42602e+01 1.92510e-04 DD step 624999 load imb.: force 40.7% Step Time Lambda 625000 12500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48518e+03 6.89438e+03 3.64384e+01 2.54472e+00 -5.75417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83373e+04 -1.21061e+04 -7.75666e+04 2.08984e+04 -5.66682e+04 Temperature Pressure (bar) Constr. rmsd 3.22386e+02 -8.57483e+01 1.94858e-04 DD step 625999 load imb.: force 36.7% Step Time Lambda 626000 12520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55975e+03 6.76238e+03 2.18434e+01 3.50436e-01 -5.73366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80835e+04 -1.20583e+04 -7.71341e+04 2.04598e+04 -5.66744e+04 Temperature Pressure (bar) Constr. rmsd 3.15620e+02 1.77235e+01 1.83393e-04 DD step 626999 load imb.: force 41.1% Step Time Lambda 627000 12540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51579e+03 6.81367e+03 8.83826e+00 2.31690e+00 -5.82295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79384e+04 -1.20150e+04 -7.78424e+04 2.05960e+04 -5.72464e+04 Temperature Pressure (bar) Constr. rmsd 3.17721e+02 -5.42884e+01 1.85507e-04 DD step 627999 load imb.: force 38.5% Step Time Lambda 628000 12560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42894e+03 6.90098e+03 1.52299e+01 4.87426e+00 -5.78228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80821e+04 -1.20534e+04 -7.76083e+04 2.08937e+04 -5.67146e+04 Temperature Pressure (bar) Constr. rmsd 3.22313e+02 1.69607e+01 2.22591e-04 DD step 628999 load imb.: force 39.2% Step Time Lambda 629000 12580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22436e+03 6.69818e+03 2.51898e+01 1.34299e+00 -5.77686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80386e+04 -1.19106e+04 -7.77687e+04 2.10101e+04 -5.67586e+04 Temperature Pressure (bar) Constr. rmsd 3.24109e+02 3.23586e+01 1.96630e-04 DD step 629999 load imb.: force 48.7% Step Time Lambda 630000 12600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45079e+03 6.99163e+03 1.91776e+01 2.80151e+00 -5.80568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81703e+04 -1.20802e+04 -7.78429e+04 2.09652e+04 -5.68776e+04 Temperature Pressure (bar) Constr. rmsd 3.23418e+02 -1.85139e+01 1.95084e-04 DD step 630999 load imb.: force 39.4% Step Time Lambda 631000 12620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35452e+03 7.00059e+03 1.08870e+01 3.69802e+00 -5.75100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83863e+04 -1.20759e+04 -7.76025e+04 2.05778e+04 -5.70248e+04 Temperature Pressure (bar) Constr. rmsd 3.17440e+02 1.23452e+02 1.94993e-04 DD step 631999 load imb.: force 38.6% Step Time Lambda 632000 12640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39083e+03 6.86160e+03 1.02617e+01 2.15390e+00 -5.74626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82912e+04 -1.20575e+04 -7.75464e+04 2.09491e+04 -5.65973e+04 Temperature Pressure (bar) Constr. rmsd 3.23168e+02 2.55541e+01 1.84351e-04 DD step 632999 load imb.: force 47.2% Step Time Lambda 633000 12660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46579e+03 6.86666e+03 3.34177e+01 4.87253e-01 -5.75907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83438e+04 -1.20512e+04 -7.76193e+04 2.07676e+04 -5.68517e+04 Temperature Pressure (bar) Constr. rmsd 3.20369e+02 8.40002e+01 1.94035e-04 DD step 633999 load imb.: force 40.9% Step Time Lambda 634000 12680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43927e+03 7.11775e+03 2.62345e+01 5.28037e-01 -5.84295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79457e+04 -1.19943e+04 -7.77858e+04 2.09638e+04 -5.68219e+04 Temperature Pressure (bar) Constr. rmsd 3.23396e+02 -3.12434e+01 1.94351e-04 DD step 634999 load imb.: force 35.5% Step Time Lambda 635000 12700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40046e+03 6.75367e+03 1.98700e+01 6.94836e+00 -5.81177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77555e+04 -1.18972e+04 -7.75895e+04 2.04158e+04 -5.71737e+04 Temperature Pressure (bar) Constr. rmsd 3.14942e+02 1.72650e+02 1.99661e-04 DD step 635999 load imb.: force 42.3% Step Time Lambda 636000 12720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21039e+03 6.85697e+03 2.74257e+01 4.37495e+00 -5.75417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81670e+04 -1.19205e+04 -7.75301e+04 2.08702e+04 -5.66599e+04 Temperature Pressure (bar) Constr. rmsd 3.21952e+02 1.02854e+02 1.84410e-04 DD step 636999 load imb.: force 38.1% Step Time Lambda 637000 12740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29520e+03 7.04986e+03 2.55504e+01 5.25664e-01 -5.79460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81230e+04 -1.20126e+04 -7.77104e+04 2.03643e+04 -5.73461e+04 Temperature Pressure (bar) Constr. rmsd 3.14147e+02 -1.70751e+01 1.81379e-04 DD step 637999 load imb.: force 35.5% Step Time Lambda 638000 12760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52145e+03 6.97064e+03 2.67357e+01 2.07814e+00 -5.82669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78976e+04 -1.22035e+04 -7.78472e+04 2.08655e+04 -5.69817e+04 Temperature Pressure (bar) Constr. rmsd 3.21879e+02 -7.27572e+01 1.83214e-04 DD step 638999 load imb.: force 36.6% Step Time Lambda 639000 12780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34880e+03 6.87097e+03 3.57401e+01 9.83698e-01 -5.78792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79620e+04 -1.20150e+04 -7.75998e+04 2.08434e+04 -5.67563e+04 Temperature Pressure (bar) Constr. rmsd 3.21538e+02 2.68598e+00 1.98098e-04 DD step 639999 load imb.: force 47.9% Step Time Lambda 640000 12800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32369e+03 6.96183e+03 1.76055e+01 1.09610e+00 -5.76681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88399e+04 -1.21478e+04 -7.83516e+04 2.08658e+04 -5.74858e+04 Temperature Pressure (bar) Constr. rmsd 3.21883e+02 5.19503e+01 1.98334e-04 DD step 640999 load imb.: force 43.3% Step Time Lambda 641000 12820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32039e+03 6.76789e+03 1.97438e+01 1.14862e+00 -5.78564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78376e+04 -1.18782e+04 -7.74630e+04 2.09331e+04 -5.65299e+04 Temperature Pressure (bar) Constr. rmsd 3.22922e+02 4.74061e+01 1.98438e-04 DD step 641999 load imb.: force 37.5% Step Time Lambda 642000 12840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28804e+03 6.79646e+03 1.39210e+01 5.73886e-01 -5.79237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81880e+04 -1.21978e+04 -7.82105e+04 2.07047e+04 -5.75058e+04 Temperature Pressure (bar) Constr. rmsd 3.19399e+02 1.76107e+01 2.04756e-04 DD step 642999 load imb.: force 40.7% Step Time Lambda 643000 12860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45243e+03 6.89792e+03 1.26050e+01 2.48559e+00 -5.79299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84522e+04 -1.21224e+04 -7.81390e+04 2.05440e+04 -5.75950e+04 Temperature Pressure (bar) Constr. rmsd 3.16920e+02 -1.20902e+02 1.84304e-04 DD step 643999 load imb.: force 37.7% Step Time Lambda 644000 12880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36788e+03 6.89659e+03 1.48413e+01 1.13602e+00 -5.78816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77961e+04 -1.20269e+04 -7.74241e+04 2.08234e+04 -5.66006e+04 Temperature Pressure (bar) Constr. rmsd 3.21230e+02 -3.39412e+01 1.87554e-04 DD step 644999 load imb.: force 38.9% Step Time Lambda 645000 12900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51098e+03 7.04279e+03 1.22029e+01 1.37608e+00 -5.80172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85300e+04 -1.21906e+04 -7.81704e+04 2.04804e+04 -5.76900e+04 Temperature Pressure (bar) Constr. rmsd 3.15938e+02 -7.21433e+01 1.94766e-04 DD step 645999 load imb.: force 39.2% Step Time Lambda 646000 12920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34536e+03 6.85532e+03 1.54644e+01 1.65188e+00 -5.75906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84539e+04 -1.20273e+04 -7.78540e+04 2.07351e+04 -5.71189e+04 Temperature Pressure (bar) Constr. rmsd 3.19868e+02 1.21379e+02 1.82409e-04 Writing checkpoint, step 646720 at Fri Dec 19 17:32:52 2014 DD step 646999 load imb.: force 34.7% Step Time Lambda 647000 12940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37549e+03 6.81099e+03 1.86624e+01 1.44368e+00 -5.80101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75774e+04 -1.18812e+04 -7.72621e+04 2.09504e+04 -5.63117e+04 Temperature Pressure (bar) Constr. rmsd 3.23189e+02 -9.51397e+01 2.05005e-04 DD step 647999 load imb.: force 43.3% Step Time Lambda 648000 12960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53440e+03 6.93913e+03 1.13752e+01 2.38113e+00 -5.79123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80575e+04 -1.20598e+04 -7.75424e+04 2.07531e+04 -5.67892e+04 Temperature Pressure (bar) Constr. rmsd 3.20146e+02 -1.38236e+01 1.92701e-04 DD step 648999 load imb.: force 38.4% Step Time Lambda 649000 12980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57497e+03 6.91080e+03 1.20374e+01 5.17084e+00 -5.73726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83064e+04 -1.20013e+04 -7.71774e+04 2.08096e+04 -5.63678e+04 Temperature Pressure (bar) Constr. rmsd 3.21017e+02 -4.72616e+01 2.13606e-04 DD step 649999 load imb.: force 42.1% Step Time Lambda 650000 13000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41947e+03 7.02011e+03 1.02296e+01 2.72923e+00 -5.79239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81309e+04 -1.20683e+04 -7.76706e+04 2.06540e+04 -5.70166e+04 Temperature Pressure (bar) Constr. rmsd 3.18616e+02 3.38841e+01 1.83323e-04 DD step 650999 load imb.: force 38.9% Step Time Lambda 651000 13020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41368e+03 6.93127e+03 1.39120e+01 3.23120e+00 -5.79607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83165e+04 -1.20812e+04 -7.79963e+04 2.06783e+04 -5.73180e+04 Temperature Pressure (bar) Constr. rmsd 3.18990e+02 -2.09339e+01 1.84522e-04 DD step 651999 load imb.: force 35.9% Step Time Lambda 652000 13040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26511e+03 6.88423e+03 1.96958e+01 2.07031e+00 -5.79727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82647e+04 -1.20728e+04 -7.81390e+04 2.07273e+04 -5.74117e+04 Temperature Pressure (bar) Constr. rmsd 3.19748e+02 -9.98676e+00 1.87840e-04 DD step 652999 load imb.: force 41.9% Step Time Lambda 653000 13060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52325e+03 6.94004e+03 1.47184e+01 1.81053e+00 -5.79630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86610e+04 -1.21276e+04 -7.82718e+04 2.08966e+04 -5.73752e+04 Temperature Pressure (bar) Constr. rmsd 3.22359e+02 1.01936e+01 1.83730e-04 DD step 653999 load imb.: force 38.4% Step Time Lambda 654000 13080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28770e+03 6.99053e+03 1.19683e+01 7.82341e-01 -5.81188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79994e+04 -1.19931e+04 -7.78203e+04 2.05612e+04 -5.72591e+04 Temperature Pressure (bar) Constr. rmsd 3.17185e+02 -2.06534e+01 2.00998e-04 DD step 654999 load imb.: force 39.4% Step Time Lambda 655000 13100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53394e+03 6.89597e+03 2.90090e+01 1.59121e+00 -5.78335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81736e+04 -1.20737e+04 -7.76203e+04 2.05729e+04 -5.70474e+04 Temperature Pressure (bar) Constr. rmsd 3.17366e+02 9.19947e+00 2.10359e-04 DD step 655999 load imb.: force 39.0% Step Time Lambda 656000 13120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37691e+03 6.87022e+03 2.00074e+01 8.57255e+00 -5.75532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83847e+04 -1.19960e+04 -7.76582e+04 2.03206e+04 -5.73376e+04 Temperature Pressure (bar) Constr. rmsd 3.13473e+02 -5.47076e+01 1.84362e-04 DD step 656999 load imb.: force 40.0% Step Time Lambda 657000 13140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44393e+03 6.99106e+03 3.54844e+01 1.40016e+00 -5.83884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82926e+04 -1.20254e+04 -7.82346e+04 2.05362e+04 -5.76983e+04 Temperature Pressure (bar) Constr. rmsd 3.16799e+02 -8.58477e-01 1.82742e-04 DD step 657999 load imb.: force 36.5% Step Time Lambda 658000 13160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46277e+03 6.99172e+03 8.73696e+00 2.47041e+00 -5.74433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86221e+04 -1.22087e+04 -7.78084e+04 2.06897e+04 -5.71187e+04 Temperature Pressure (bar) Constr. rmsd 3.19167e+02 7.70278e+01 1.90738e-04 DD step 658999 load imb.: force 44.6% Step Time Lambda 659000 13180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62951e+03 7.04590e+03 1.84239e+01 2.93495e+00 -5.84542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84551e+04 -1.21518e+04 -7.83644e+04 2.06641e+04 -5.77003e+04 Temperature Pressure (bar) Constr. rmsd 3.18772e+02 1.14405e+02 1.86560e-04 DD step 659999 load imb.: force 38.6% Step Time Lambda 660000 13200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43588e+03 6.88862e+03 2.39838e+01 2.75380e+00 -5.82976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80194e+04 -1.20865e+04 -7.80523e+04 2.03063e+04 -5.77460e+04 Temperature Pressure (bar) Constr. rmsd 3.13252e+02 -2.59874e+01 1.94953e-04 DD step 660999 load imb.: force 38.1% Step Time Lambda 661000 13220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42675e+03 6.77389e+03 1.48977e+01 1.46982e+00 -5.80435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79824e+04 -1.21120e+04 -7.79208e+04 2.05377e+04 -5.73831e+04 Temperature Pressure (bar) Constr. rmsd 3.16822e+02 5.21600e+01 1.96233e-04 DD step 661999 load imb.: force 37.0% Step Time Lambda 662000 13240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47146e+03 6.80575e+03 4.34808e+01 3.09801e+00 -5.81117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78672e+04 -1.20544e+04 -7.77095e+04 2.09386e+04 -5.67709e+04 Temperature Pressure (bar) Constr. rmsd 3.23007e+02 -5.85027e+01 2.06282e-04 DD step 662999 load imb.: force 35.9% Step Time Lambda 663000 13260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48636e+03 6.93846e+03 2.40054e+01 4.63687e+00 -5.76234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82291e+04 -1.20985e+04 -7.74975e+04 2.03638e+04 -5.71337e+04 Temperature Pressure (bar) Constr. rmsd 3.14139e+02 -6.34674e+00 1.90667e-04 DD step 663999 load imb.: force 40.3% Step Time Lambda 664000 13280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42915e+03 6.75153e+03 1.73717e+01 7.26521e-01 -5.81463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79722e+04 -1.20891e+04 -7.80089e+04 2.09862e+04 -5.70227e+04 Temperature Pressure (bar) Constr. rmsd 3.23740e+02 4.01057e+00 2.00906e-04 DD step 664999 load imb.: force 40.4% Step Time Lambda 665000 13300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30931e+03 7.00029e+03 1.70764e+01 4.86400e+00 -5.82400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84512e+04 -1.20532e+04 -7.84129e+04 2.10232e+04 -5.73897e+04 Temperature Pressure (bar) Constr. rmsd 3.24312e+02 3.00486e+00 2.11623e-04 DD step 665999 load imb.: force 42.5% Step Time Lambda 666000 13320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45022e+03 6.74951e+03 2.25286e+01 1.21754e+00 -5.77409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82741e+04 -1.20185e+04 -7.78101e+04 2.05613e+04 -5.72488e+04 Temperature Pressure (bar) Constr. rmsd 3.17186e+02 5.95570e+01 1.92187e-04 DD step 666999 load imb.: force 41.9% Step Time Lambda 667000 13340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27411e+03 6.73813e+03 3.04155e+01 1.98080e+00 -5.81373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81730e+04 -1.20972e+04 -7.83629e+04 2.08895e+04 -5.74734e+04 Temperature Pressure (bar) Constr. rmsd 3.22249e+02 -1.15287e+02 1.95457e-04 DD step 667999 load imb.: force 39.0% Step Time Lambda 668000 13360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32655e+03 6.64939e+03 8.32526e+00 2.19226e+00 -5.75351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77384e+04 -1.20249e+04 -7.73119e+04 2.05637e+04 -5.67483e+04 Temperature Pressure (bar) Constr. rmsd 3.17223e+02 -8.69397e+00 1.96694e-04 DD step 668999 load imb.: force 36.2% Step Time Lambda 669000 13380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41464e+03 7.02684e+03 1.43926e+01 7.83950e-01 -5.79061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83815e+04 -1.21605e+04 -7.79914e+04 2.07479e+04 -5.72435e+04 Temperature Pressure (bar) Constr. rmsd 3.20065e+02 -9.20182e+01 2.13331e-04 DD step 669999 load imb.: force 42.5% Step Time Lambda 670000 13400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39244e+03 6.74766e+03 2.18503e+01 1.80464e+00 -5.75629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80123e+04 -1.19442e+04 -7.73557e+04 2.10171e+04 -5.63386e+04 Temperature Pressure (bar) Constr. rmsd 3.24217e+02 -3.68884e+00 2.05092e-04 DD step 670999 load imb.: force 41.3% Step Time Lambda 671000 13420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46201e+03 7.08596e+03 5.87425e+00 4.93054e+00 -5.75998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83098e+04 -1.21477e+04 -7.74986e+04 2.10046e+04 -5.64939e+04 Temperature Pressure (bar) Constr. rmsd 3.24025e+02 1.34946e+02 1.87156e-04 DD step 671999 load imb.: force 38.4% Step Time Lambda 672000 13440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49643e+03 6.96939e+03 2.24497e+01 1.19532e+00 -5.83053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80774e+04 -1.19545e+04 -7.78477e+04 2.07290e+04 -5.71186e+04 Temperature Pressure (bar) Constr. rmsd 3.19774e+02 1.67853e+01 1.89992e-04 DD step 672999 load imb.: force 42.3% Step Time Lambda 673000 13460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31208e+03 6.97582e+03 1.68452e+01 2.93150e+00 -5.79372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80106e+04 -1.20270e+04 -7.76672e+04 2.04913e+04 -5.71759e+04 Temperature Pressure (bar) Constr. rmsd 3.16106e+02 -7.25623e+01 1.93796e-04 DD step 673999 load imb.: force 37.1% Step Time Lambda 674000 13480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38165e+03 6.78095e+03 1.35348e+01 2.53733e+00 -5.80212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78512e+04 -1.19059e+04 -7.75996e+04 2.06193e+04 -5.69804e+04 Temperature Pressure (bar) Constr. rmsd 3.18080e+02 7.75448e+00 1.81947e-04 DD step 674999 load imb.: force 43.6% Step Time Lambda 675000 13500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36835e+03 7.00103e+03 1.10346e+01 4.72796e+00 -5.77735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87089e+04 -1.21244e+04 -7.82216e+04 2.10594e+04 -5.71622e+04 Temperature Pressure (bar) Constr. rmsd 3.24871e+02 7.96114e+00 1.99338e-04 DD step 675999 load imb.: force 42.7% Step Time Lambda 676000 13520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46596e+03 7.02119e+03 2.49371e+01 1.34100e+00 -5.79018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84217e+04 -1.22120e+04 -7.80221e+04 2.08186e+04 -5.72035e+04 Temperature Pressure (bar) Constr. rmsd 3.21155e+02 -1.82065e+01 1.89192e-04 DD step 676999 load imb.: force 39.9% Step Time Lambda 677000 13540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39021e+03 7.04975e+03 1.45183e+01 2.59680e+00 -5.76887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85123e+04 -1.20460e+04 -7.77899e+04 2.05154e+04 -5.72745e+04 Temperature Pressure (bar) Constr. rmsd 3.16479e+02 5.39079e+01 2.01069e-04 DD step 677999 load imb.: force 48.5% Step Time Lambda 678000 13560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46132e+03 6.93639e+03 2.56964e+01 1.94008e+00 -5.79915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82455e+04 -1.20050e+04 -7.78166e+04 2.08803e+04 -5.69363e+04 Temperature Pressure (bar) Constr. rmsd 3.22107e+02 8.68679e+01 1.95664e-04 DD step 678999 load imb.: force 41.4% Step Time Lambda 679000 13580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37290e+03 7.00765e+03 1.35312e+01 4.83034e+00 -5.79230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85000e+04 -1.20299e+04 -7.80540e+04 2.07369e+04 -5.73171e+04 Temperature Pressure (bar) Constr. rmsd 3.19894e+02 -1.76925e+01 1.89566e-04 DD step 679999 load imb.: force 36.8% Step Time Lambda 680000 13600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57557e+03 6.85989e+03 6.40469e+00 8.05206e-01 -5.82337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79902e+04 -1.20787e+04 -7.78599e+04 2.08570e+04 -5.70030e+04 Temperature Pressure (bar) Constr. rmsd 3.21747e+02 4.73659e+01 1.87290e-04 DD step 680999 load imb.: force 41.0% Step Time Lambda 681000 13620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56731e+03 6.91660e+03 1.61756e+01 5.21245e+00 -5.78693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82793e+04 -1.20813e+04 -7.77246e+04 2.13027e+04 -5.64219e+04 Temperature Pressure (bar) Constr. rmsd 3.28624e+02 6.90333e+01 2.17066e-04 DD step 681999 load imb.: force 44.3% Step Time Lambda 682000 13640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47563e+03 6.87538e+03 6.15081e+00 2.02100e+00 -5.77630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81461e+04 -1.20737e+04 -7.76237e+04 2.06837e+04 -5.69400e+04 Temperature Pressure (bar) Constr. rmsd 3.19074e+02 -6.64711e+01 1.68213e-04 DD step 682999 load imb.: force 47.7% Step Time Lambda 683000 13660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47582e+03 6.88931e+03 2.30870e+01 4.26957e+00 -5.78650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83065e+04 -1.20046e+04 -7.77836e+04 2.07632e+04 -5.70204e+04 Temperature Pressure (bar) Constr. rmsd 3.20301e+02 2.05971e+01 1.77907e-04 DD step 683999 load imb.: force 50.0% Step Time Lambda 684000 13680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.73486e+03 6.83557e+03 2.32359e+01 4.99879e-01 -5.77269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83194e+04 -1.21441e+04 -7.75962e+04 2.06362e+04 -5.69600e+04 Temperature Pressure (bar) Constr. rmsd 3.18341e+02 4.16425e+01 2.09024e-04 DD step 684999 load imb.: force 42.8% Step Time Lambda 685000 13700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46777e+03 6.90312e+03 2.05137e+01 9.59951e-01 -5.82920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81267e+04 -1.20051e+04 -7.80314e+04 2.07289e+04 -5.73025e+04 Temperature Pressure (bar) Constr. rmsd 3.19771e+02 5.53471e+01 2.03942e-04 DD step 685999 load imb.: force 44.3% Step Time Lambda 686000 13720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51113e+03 7.11564e+03 1.75811e+01 1.63790e+00 -5.75981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82190e+04 -1.21222e+04 -7.72934e+04 2.07708e+04 -5.65226e+04 Temperature Pressure (bar) Constr. rmsd 3.20418e+02 -5.03060e+01 2.07363e-04 DD step 686999 load imb.: force 46.2% Step Time Lambda 687000 13740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66085e+03 6.94730e+03 1.36170e+01 7.22547e-01 -5.82771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81412e+04 -1.20887e+04 -7.78845e+04 2.10635e+04 -5.68210e+04 Temperature Pressure (bar) Constr. rmsd 3.24933e+02 -1.22160e+01 2.10820e-04 DD step 687999 load imb.: force 46.6% Step Time Lambda 688000 13760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35528e+03 6.72316e+03 2.66712e+01 2.56135e+00 -5.82160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78602e+04 -1.19504e+04 -7.79189e+04 2.08189e+04 -5.71000e+04 Temperature Pressure (bar) Constr. rmsd 3.21160e+02 -2.17214e+01 1.89291e-04 DD step 688999 load imb.: force 38.9% Step Time Lambda 689000 13780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53267e+03 6.84862e+03 9.66187e+00 3.22963e+00 -5.76567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83790e+04 -1.20912e+04 -7.77327e+04 2.10079e+04 -5.67248e+04 Temperature Pressure (bar) Constr. rmsd 3.24075e+02 1.02584e+02 1.99057e-04 DD step 689999 load imb.: force 44.2% Step Time Lambda 690000 13800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49765e+03 7.00376e+03 1.56181e+01 2.19711e+00 -5.80296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82602e+04 -1.20440e+04 -7.78147e+04 2.06768e+04 -5.71378e+04 Temperature Pressure (bar) Constr. rmsd 3.18968e+02 5.44014e+01 2.02613e-04 DD step 690999 load imb.: force 38.1% Step Time Lambda 691000 13820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38391e+03 6.73172e+03 3.17157e+01 4.17631e+00 -5.83116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76428e+04 -1.17788e+04 -7.75817e+04 2.07952e+04 -5.67865e+04 Temperature Pressure (bar) Constr. rmsd 3.20794e+02 6.69426e+01 1.92366e-04 DD step 691999 load imb.: force 47.4% Step Time Lambda 692000 13840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37243e+03 7.03060e+03 2.77469e+01 6.84181e-01 -5.78370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86131e+04 -1.21315e+04 -7.81501e+04 2.07276e+04 -5.74225e+04 Temperature Pressure (bar) Constr. rmsd 3.19751e+02 -5.94579e+01 1.86929e-04 DD step 692999 load imb.: force 35.0% Step Time Lambda 693000 13860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28455e+03 6.88110e+03 1.66380e+01 3.98868e+00 -5.79588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79659e+04 -1.20257e+04 -7.77642e+04 2.05015e+04 -5.72627e+04 Temperature Pressure (bar) Constr. rmsd 3.16264e+02 1.06301e+02 1.81907e-04 DD step 693999 load imb.: force 36.5% Step Time Lambda 694000 13880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27826e+03 6.92258e+03 3.15367e+01 3.78080e+00 -5.77666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79310e+04 -1.20693e+04 -7.75308e+04 2.06373e+04 -5.68934e+04 Temperature Pressure (bar) Constr. rmsd 3.18359e+02 -5.17615e+01 1.97947e-04 DD step 694999 load imb.: force 40.0% Step Time Lambda 695000 13900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18022e+03 6.91542e+03 1.28398e+01 5.61212e-01 -5.79192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83961e+04 -1.19428e+04 -7.81492e+04 2.09278e+04 -5.72214e+04 Temperature Pressure (bar) Constr. rmsd 3.22839e+02 1.86372e+02 1.95863e-04 DD step 695999 load imb.: force 42.2% Step Time Lambda 696000 13920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59384e+03 6.96794e+03 2.72629e+01 3.09133e+00 -5.78647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80380e+04 -1.21206e+04 -7.74311e+04 2.08884e+04 -5.65428e+04 Temperature Pressure (bar) Constr. rmsd 3.22232e+02 -4.33031e+01 2.11695e-04 DD step 696999 load imb.: force 46.6% Step Time Lambda 697000 13940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36009e+03 7.00278e+03 2.40589e+01 3.00621e+00 -5.78293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81179e+04 -1.21857e+04 -7.77430e+04 2.07681e+04 -5.69750e+04 Temperature Pressure (bar) Constr. rmsd 3.20376e+02 5.32892e+01 1.90200e-04 DD step 697999 load imb.: force 40.3% Step Time Lambda 698000 13960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51159e+03 6.92587e+03 1.78957e+01 3.99400e+00 -5.77787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81611e+04 -1.21648e+04 -7.76453e+04 2.06746e+04 -5.69706e+04 Temperature Pressure (bar) Constr. rmsd 3.18934e+02 -5.64708e+01 1.95827e-04 DD step 698999 load imb.: force 36.8% Step Time Lambda 699000 13980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44041e+03 6.89842e+03 2.63831e+01 2.49807e+00 -5.80602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80802e+04 -1.20268e+04 -7.77995e+04 2.11453e+04 -5.66543e+04 Temperature Pressure (bar) Constr. rmsd 3.26194e+02 -8.92827e+01 2.16100e-04 DD step 699999 load imb.: force 40.7% Step Time Lambda 700000 14000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30847e+03 6.92242e+03 1.05645e+01 3.25514e+00 -5.72335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83203e+04 -1.19419e+04 -7.72509e+04 2.09129e+04 -5.63380e+04 Temperature Pressure (bar) Constr. rmsd 3.22610e+02 4.83895e+00 1.85433e-04 DD step 700999 load imb.: force 41.2% Step Time Lambda 701000 14020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37656e+03 6.92400e+03 1.86711e+01 3.28709e+00 -5.79190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84773e+04 -1.19873e+04 -7.80611e+04 2.08554e+04 -5.72058e+04 Temperature Pressure (bar) Constr. rmsd 3.21723e+02 2.91893e+00 1.96028e-04 DD step 701999 load imb.: force 37.1% Step Time Lambda 702000 14040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31904e+03 6.85131e+03 2.48723e+01 9.71171e-01 -5.76028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82599e+04 -1.19870e+04 -7.76535e+04 2.07813e+04 -5.68722e+04 Temperature Pressure (bar) Constr. rmsd 3.20580e+02 1.11210e+02 1.95615e-04 DD step 702999 load imb.: force 36.1% Step Time Lambda 703000 14060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37434e+03 6.75951e+03 1.83770e+01 2.74383e+00 -5.82263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82555e+04 -1.20911e+04 -7.84180e+04 2.09074e+04 -5.75105e+04 Temperature Pressure (bar) Constr. rmsd 3.22526e+02 3.85245e+01 1.97980e-04 DD step 703999 load imb.: force 39.4% Step Time Lambda 704000 14080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29518e+03 6.77405e+03 1.61825e+01 9.13080e-01 -5.77637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77257e+04 -1.19581e+04 -7.73611e+04 2.06015e+04 -5.67596e+04 Temperature Pressure (bar) Constr. rmsd 3.17806e+02 -8.24174e+01 1.93505e-04 DD step 704999 load imb.: force 41.2% Step Time Lambda 705000 14100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39344e+03 6.90802e+03 2.05533e+01 6.14010e+00 -5.77248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85531e+04 -1.20736e+04 -7.80234e+04 2.06459e+04 -5.73775e+04 Temperature Pressure (bar) Constr. rmsd 3.18492e+02 1.48586e+00 1.82398e-04 DD step 705999 load imb.: force 44.1% Step Time Lambda 706000 14120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26439e+03 7.11117e+03 1.88807e+01 3.30794e+00 -5.78567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84305e+04 -1.20128e+04 -7.79023e+04 2.10925e+04 -5.68098e+04 Temperature Pressure (bar) Constr. rmsd 3.25381e+02 2.64596e+01 2.17730e-04 DD step 706999 load imb.: force 37.0% Step Time Lambda 707000 14140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39910e+03 6.88306e+03 1.76155e+01 3.24178e+00 -5.81225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82177e+04 -1.20715e+04 -7.81088e+04 2.11110e+04 -5.69977e+04 Temperature Pressure (bar) Constr. rmsd 3.25666e+02 6.87199e+01 1.92288e-04 DD step 707999 load imb.: force 49.4% Step Time Lambda 708000 14160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38311e+03 6.88232e+03 1.93422e+01 9.61882e-01 -5.74184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81910e+04 -1.21702e+04 -7.74939e+04 2.10173e+04 -5.64765e+04 Temperature Pressure (bar) Constr. rmsd 3.24221e+02 -5.08213e+01 1.89263e-04 DD step 708999 load imb.: force 39.8% Step Time Lambda 709000 14180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56593e+03 7.00997e+03 1.78107e+01 3.07833e+00 -5.79117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82763e+04 -1.21552e+04 -7.77465e+04 2.10960e+04 -5.66505e+04 Temperature Pressure (bar) Constr. rmsd 3.25435e+02 -7.23563e+01 2.16093e-04 DD step 709999 load imb.: force 46.8% Step Time Lambda 710000 14200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46308e+03 7.12426e+03 1.24225e+01 1.40167e+00 -5.78598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85365e+04 -1.20769e+04 -7.78720e+04 2.01204e+04 -5.77516e+04 Temperature Pressure (bar) Constr. rmsd 3.10385e+02 1.45006e+01 1.82472e-04 DD step 710999 load imb.: force 42.1% Step Time Lambda 711000 14220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50787e+03 6.89299e+03 2.19399e+01 2.21572e+00 -5.81428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80636e+04 -1.21030e+04 -7.78843e+04 2.06927e+04 -5.71915e+04 Temperature Pressure (bar) Constr. rmsd 3.19214e+02 -4.44894e+01 1.99626e-04 DD step 711999 load imb.: force 48.4% Step Time Lambda 712000 14240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33447e+03 6.86295e+03 3.21717e+01 4.72138e+00 -5.81684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83794e+04 -1.20528e+04 -7.83663e+04 2.06188e+04 -5.77475e+04 Temperature Pressure (bar) Constr. rmsd 3.18073e+02 -2.37352e+01 1.85669e-04 DD step 712999 load imb.: force 52.5% Step Time Lambda 713000 14260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37382e+03 6.96242e+03 2.00066e+01 2.50099e+00 -5.80848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82591e+04 -1.19783e+04 -7.79634e+04 2.04135e+04 -5.75498e+04 Temperature Pressure (bar) Constr. rmsd 3.14906e+02 1.40809e+01 1.72157e-04 DD step 713999 load imb.: force 41.1% Step Time Lambda 714000 14280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36435e+03 6.96885e+03 1.56067e+01 2.77241e+00 -5.82108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82062e+04 -1.19785e+04 -7.80439e+04 2.09857e+04 -5.70582e+04 Temperature Pressure (bar) Constr. rmsd 3.23733e+02 -3.52032e+01 2.10958e-04 DD step 714999 load imb.: force 44.1% Step Time Lambda 715000 14300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21880e+03 6.82294e+03 1.29399e+01 9.81409e-01 -5.81283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84455e+04 -1.18693e+04 -7.83875e+04 2.04555e+04 -5.79320e+04 Temperature Pressure (bar) Constr. rmsd 3.15554e+02 9.06707e+01 1.93102e-04 DD step 715999 load imb.: force 47.8% Step Time Lambda 716000 14320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28051e+03 6.73234e+03 2.32195e+01 4.18699e+00 -5.80512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83027e+04 -1.19051e+04 -7.82188e+04 2.07141e+04 -5.75047e+04 Temperature Pressure (bar) Constr. rmsd 3.19543e+02 -2.29133e+01 1.99830e-04 DD step 716999 load imb.: force 39.4% Step Time Lambda 717000 14340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42503e+03 6.83206e+03 1.52974e+01 3.56878e+00 -5.78214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83743e+04 -1.21031e+04 -7.80229e+04 2.05127e+04 -5.75101e+04 Temperature Pressure (bar) Constr. rmsd 3.16437e+02 -7.75007e+01 1.93790e-04 DD step 717999 load imb.: force 44.7% Step Time Lambda 718000 14360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41146e+03 6.97739e+03 1.36209e+01 5.91380e+00 -5.80109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78402e+04 -1.19667e+04 -7.74094e+04 2.08721e+04 -5.65373e+04 Temperature Pressure (bar) Constr. rmsd 3.21980e+02 -6.38628e+01 1.94512e-04 DD step 718999 load imb.: force 45.0% Step Time Lambda 719000 14380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39068e+03 7.13016e+03 2.34700e+01 1.70027e+00 -5.85060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85450e+04 -1.22346e+04 -7.87395e+04 2.08596e+04 -5.78800e+04 Temperature Pressure (bar) Constr. rmsd 3.21787e+02 -1.66879e+02 2.03459e-04 DD step 719999 load imb.: force 44.9% Step Time Lambda 720000 14400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36594e+03 7.10556e+03 1.89994e+01 5.96838e-01 -5.80056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83164e+04 -1.21704e+04 -7.80013e+04 2.04679e+04 -5.75333e+04 Temperature Pressure (bar) Constr. rmsd 3.15746e+02 -6.03788e+01 2.09764e-04 DD step 720999 load imb.: force 39.0% Step Time Lambda 721000 14420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21403e+03 6.72321e+03 2.35590e+01 2.47745e+00 -5.78349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77996e+04 -1.18269e+04 -7.74981e+04 2.08499e+04 -5.66482e+04 Temperature Pressure (bar) Constr. rmsd 3.21638e+02 9.16143e+01 1.90731e-04 DD step 721999 load imb.: force 52.4% Step Time Lambda 722000 14440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29776e+03 6.86204e+03 1.73780e+01 1.26578e-01 -5.79718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79827e+04 -1.19992e+04 -7.77764e+04 2.07131e+04 -5.70633e+04 Temperature Pressure (bar) Constr. rmsd 3.19528e+02 -6.55813e+01 2.09971e-04 DD step 722999 load imb.: force 47.0% Step Time Lambda 723000 14460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30892e+03 6.96451e+03 1.57284e+01 4.79366e+00 -5.81431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80769e+04 -1.20543e+04 -7.79804e+04 2.06687e+04 -5.73116e+04 Temperature Pressure (bar) Constr. rmsd 3.18843e+02 1.05618e+02 1.90110e-04 DD step 723999 load imb.: force 38.4% Step Time Lambda 724000 14480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51205e+03 6.94760e+03 1.53891e+01 1.54231e+00 -5.79611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89678e+04 -1.22901e+04 -7.87425e+04 2.11682e+04 -5.75743e+04 Temperature Pressure (bar) Constr. rmsd 3.26548e+02 5.65241e+00 2.03582e-04 DD step 724999 load imb.: force 43.7% Step Time Lambda 725000 14500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36827e+03 6.79565e+03 2.76332e+01 2.18916e+00 -5.77689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81916e+04 -1.20212e+04 -7.77879e+04 2.07628e+04 -5.70251e+04 Temperature Pressure (bar) Constr. rmsd 3.20295e+02 2.16276e+01 1.85907e-04 DD step 725999 load imb.: force 46.0% Step Time Lambda 726000 14520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38371e+03 6.88760e+03 1.09148e+01 6.85851e-01 -5.76555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86215e+04 -1.20582e+04 -7.80522e+04 2.09110e+04 -5.71412e+04 Temperature Pressure (bar) Constr. rmsd 3.22581e+02 1.03304e+01 2.10638e-04 DD step 726999 load imb.: force 45.5% Step Time Lambda 727000 14540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39416e+03 6.78750e+03 3.50182e+01 3.38679e-01 -5.80077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80994e+04 -1.20563e+04 -7.79464e+04 2.08889e+04 -5.70574e+04 Temperature Pressure (bar) Constr. rmsd 3.22240e+02 -4.55631e+01 1.91998e-04 DD step 727999 load imb.: force 37.4% Step Time Lambda 728000 14560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29022e+03 7.14641e+03 1.92127e+01 1.88390e-01 -5.77059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81653e+04 -1.22037e+04 -7.76188e+04 2.08578e+04 -5.67610e+04 Temperature Pressure (bar) Constr. rmsd 3.21760e+02 1.14294e+01 2.01454e-04 DD step 728999 load imb.: force 37.5% Step Time Lambda 729000 14580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35955e+03 6.96450e+03 2.16143e+01 1.11185e+00 -5.78047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81802e+04 -1.21735e+04 -7.78117e+04 2.09917e+04 -5.68200e+04 Temperature Pressure (bar) Constr. rmsd 3.23826e+02 -9.18757e+00 2.08523e-04 DD step 729999 load imb.: force 37.7% Step Time Lambda 730000 14600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39527e+03 7.00387e+03 1.80797e+01 3.96636e+00 -5.82015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82626e+04 -1.21526e+04 -7.81955e+04 2.10514e+04 -5.71441e+04 Temperature Pressure (bar) Constr. rmsd 3.24746e+02 5.98549e+01 2.18419e-04 DD step 730999 load imb.: force 39.2% Step Time Lambda 731000 14620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37286e+03 6.99027e+03 2.04721e+01 2.77070e+00 -5.77509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81697e+04 -1.21002e+04 -7.76344e+04 2.08852e+04 -5.67492e+04 Temperature Pressure (bar) Constr. rmsd 3.22183e+02 -5.07812e+01 1.76737e-04 DD step 731999 load imb.: force 39.2% Step Time Lambda 732000 14640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50570e+03 6.77461e+03 1.79721e+01 1.35240e+00 -5.78160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81701e+04 -1.20540e+04 -7.77404e+04 2.05889e+04 -5.71515e+04 Temperature Pressure (bar) Constr. rmsd 3.17612e+02 6.33729e+01 1.96009e-04 DD step 732999 load imb.: force 49.3% Step Time Lambda 733000 14660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51955e+03 7.08712e+03 1.91474e+01 2.15546e+00 -5.83128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82429e+04 -1.21053e+04 -7.80331e+04 2.12191e+04 -5.68141e+04 Temperature Pressure (bar) Constr. rmsd 3.27333e+02 -6.66703e+01 2.18196e-04 DD step 733999 load imb.: force 39.2% Step Time Lambda 734000 14680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14730e+03 6.77222e+03 2.36862e+01 2.92032e+00 -5.76285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79276e+04 -1.18349e+04 -7.74450e+04 2.05995e+04 -5.68455e+04 Temperature Pressure (bar) Constr. rmsd 3.17775e+02 5.56728e+01 2.09830e-04 DD step 734999 load imb.: force 43.6% Step Time Lambda 735000 14700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50654e+03 7.05224e+03 3.19695e+01 3.37096e+00 -5.76076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84698e+04 -1.22031e+04 -7.76864e+04 2.04577e+04 -5.72287e+04 Temperature Pressure (bar) Constr. rmsd 3.15588e+02 -3.22463e+01 1.87969e-04 DD step 735999 load imb.: force 39.8% Step Time Lambda 736000 14720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25926e+03 6.91818e+03 2.73696e+01 1.71705e+00 -5.76980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82784e+04 -1.18963e+04 -7.76662e+04 2.07402e+04 -5.69261e+04 Temperature Pressure (bar) Constr. rmsd 3.19945e+02 4.62441e+01 1.81348e-04 DD step 736999 load imb.: force 38.3% Step Time Lambda 737000 14740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40158e+03 6.94820e+03 1.82057e+01 2.42729e+00 -5.74690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81659e+04 -1.20879e+04 -7.73524e+04 2.06016e+04 -5.67508e+04 Temperature Pressure (bar) Constr. rmsd 3.17807e+02 1.21995e+01 1.84434e-04 DD step 737999 load imb.: force 35.3% Step Time Lambda 738000 14760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31620e+03 6.97371e+03 1.80967e+01 2.41321e+00 -5.77661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80451e+04 -1.19812e+04 -7.74820e+04 2.09011e+04 -5.65809e+04 Temperature Pressure (bar) Constr. rmsd 3.22428e+02 5.76415e+01 1.98681e-04 DD step 738999 load imb.: force 42.9% Step Time Lambda 739000 14780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40484e+03 6.94644e+03 1.66886e+01 2.12012e+00 -5.81278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82355e+04 -1.21100e+04 -7.81032e+04 2.05336e+04 -5.75697e+04 Temperature Pressure (bar) Constr. rmsd 3.16758e+02 9.62766e+00 2.03287e-04 DD step 739999 load imb.: force 40.8% Step Time Lambda 740000 14800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55062e+03 6.73701e+03 1.09836e+01 4.73629e-01 -5.82013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84192e+04 -1.20845e+04 -7.84058e+04 2.07173e+04 -5.76885e+04 Temperature Pressure (bar) Constr. rmsd 3.19593e+02 1.03849e+02 2.08564e-04 DD step 740999 load imb.: force 37.8% Step Time Lambda 741000 14820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44558e+03 6.96614e+03 7.69833e+00 3.94373e+00 -5.80207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79153e+04 -1.21721e+04 -7.76848e+04 2.06958e+04 -5.69890e+04 Temperature Pressure (bar) Constr. rmsd 3.19260e+02 1.01858e+01 1.91530e-04 DD step 741999 load imb.: force 39.2% Step Time Lambda 742000 14840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32048e+03 7.02208e+03 2.35144e+01 2.08860e+00 -5.78182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82108e+04 -1.20054e+04 -7.76663e+04 2.07951e+04 -5.68711e+04 Temperature Pressure (bar) Constr. rmsd 3.20793e+02 4.85442e+01 2.04808e-04 DD step 742999 load imb.: force 39.8% Step Time Lambda 743000 14860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27555e+03 6.95319e+03 8.67865e+00 5.88540e+00 -5.79571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77242e+04 -1.20614e+04 -7.74993e+04 2.05607e+04 -5.69387e+04 Temperature Pressure (bar) Constr. rmsd 3.17176e+02 5.22703e+01 1.87931e-04 DD step 743999 load imb.: force 41.0% Step Time Lambda 744000 14880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37394e+03 6.99454e+03 3.11679e+01 5.94368e+00 -5.80342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84559e+04 -1.20958e+04 -7.81803e+04 2.07945e+04 -5.73858e+04 Temperature Pressure (bar) Constr. rmsd 3.20783e+02 6.13308e+01 1.98952e-04 DD step 744999 load imb.: force 40.5% Step Time Lambda 745000 14900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28751e+03 6.76390e+03 1.41363e+01 1.59848e+00 -5.77621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79941e+04 -1.21124e+04 -7.78015e+04 2.08865e+04 -5.69150e+04 Temperature Pressure (bar) Constr. rmsd 3.22202e+02 -8.50419e+00 1.89356e-04 DD step 745999 load imb.: force 42.0% Step Time Lambda 746000 14920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46431e+03 6.98002e+03 3.10036e+01 1.85969e+00 -5.79103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82454e+04 -1.20750e+04 -7.77535e+04 2.09583e+04 -5.67951e+04 Temperature Pressure (bar) Constr. rmsd 3.23311e+02 9.35345e+00 1.88119e-04 DD step 746999 load imb.: force 44.3% Step Time Lambda 747000 14940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39848e+03 7.05518e+03 2.24753e+01 2.97972e+00 -5.82096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84730e+04 -1.22057e+04 -7.84092e+04 2.07071e+04 -5.77021e+04 Temperature Pressure (bar) Constr. rmsd 3.19435e+02 6.11518e+01 1.94499e-04 DD step 747999 load imb.: force 37.3% Step Time Lambda 748000 14960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28652e+03 6.86515e+03 2.09870e+01 3.85145e+00 -5.81160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80204e+04 -1.19771e+04 -7.79371e+04 2.06924e+04 -5.72447e+04 Temperature Pressure (bar) Constr. rmsd 3.19208e+02 -1.34442e+01 1.85382e-04 DD step 748999 load imb.: force 37.4% Step Time Lambda 749000 14980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41147e+03 6.93594e+03 2.89216e+01 4.20949e+00 -5.80288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81479e+04 -1.20064e+04 -7.78026e+04 2.04769e+04 -5.73257e+04 Temperature Pressure (bar) Constr. rmsd 3.15884e+02 3.98268e+01 1.95232e-04 DD step 749999 load imb.: force 33.6% Step Time Lambda 750000 15000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66365e+03 6.74871e+03 2.24005e+01 1.48551e+00 -5.82515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80414e+04 -1.20339e+04 -7.78905e+04 2.12187e+04 -5.66718e+04 Temperature Pressure (bar) Constr. rmsd 3.27328e+02 -5.74006e+00 2.00745e-04 DD step 750999 load imb.: force 33.4% Step Time Lambda 751000 15020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26160e+03 7.06602e+03 2.01242e+01 1.14791e+00 -5.83619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79528e+04 -1.19308e+04 -7.78966e+04 2.06919e+04 -5.72048e+04 Temperature Pressure (bar) Constr. rmsd 3.19200e+02 -1.02384e+02 1.92835e-04 DD step 751999 load imb.: force 39.4% Step Time Lambda 752000 15040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36737e+03 7.02358e+03 1.49414e+01 4.29266e+00 -5.83307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81474e+04 -1.20866e+04 -7.81545e+04 2.05418e+04 -5.76126e+04 Temperature Pressure (bar) Constr. rmsd 3.16886e+02 -5.21282e+01 1.96963e-04 DD step 752999 load imb.: force 40.7% Step Time Lambda 753000 15060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37422e+03 6.99366e+03 2.50137e+01 5.34327e+00 -5.77217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85822e+04 -1.21983e+04 -7.81039e+04 2.06962e+04 -5.74077e+04 Temperature Pressure (bar) Constr. rmsd 3.19267e+02 -2.10601e+01 2.04711e-04 DD step 753999 load imb.: force 41.8% Step Time Lambda 754000 15080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46769e+03 7.08488e+03 2.19370e+01 4.33473e-01 -5.80044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85856e+04 -1.22076e+04 -7.82227e+04 2.07158e+04 -5.75069e+04 Temperature Pressure (bar) Constr. rmsd 3.19570e+02 -9.28082e+01 1.87421e-04 DD step 754999 load imb.: force 40.6% Step Time Lambda 755000 15100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39711e+03 7.11514e+03 2.65403e+01 4.73471e+00 -5.78055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83165e+04 -1.20590e+04 -7.76375e+04 2.04496e+04 -5.71879e+04 Temperature Pressure (bar) Constr. rmsd 3.15463e+02 1.90307e+01 1.90122e-04 DD step 755999 load imb.: force 37.8% Step Time Lambda 756000 15120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41622e+03 6.79145e+03 1.97071e+01 3.10569e+00 -5.80027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81629e+04 -1.19372e+04 -7.78723e+04 2.05819e+04 -5.72905e+04 Temperature Pressure (bar) Constr. rmsd 3.17503e+02 8.54731e+01 1.98747e-04 DD step 756999 load imb.: force 43.8% Step Time Lambda 757000 15140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52440e+03 6.93342e+03 2.37790e+01 3.63937e+00 -5.81340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84997e+04 -1.20385e+04 -7.81870e+04 2.11017e+04 -5.70853e+04 Temperature Pressure (bar) Constr. rmsd 3.25522e+02 -3.07088e+01 2.03571e-04 DD step 757999 load imb.: force 34.5% Step Time Lambda 758000 15160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23318e+03 7.00889e+03 2.74460e+01 3.22440e+00 -5.74577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83734e+04 -1.19959e+04 -7.75542e+04 2.05566e+04 -5.69976e+04 Temperature Pressure (bar) Constr. rmsd 3.17114e+02 -2.27589e+01 1.91831e-04 DD step 758999 load imb.: force 41.6% Step Time Lambda 759000 15180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15432e+03 6.91190e+03 2.33463e+01 3.08898e+00 -5.75038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83260e+04 -1.18962e+04 -7.76334e+04 2.07958e+04 -5.68376e+04 Temperature Pressure (bar) Constr. rmsd 3.20803e+02 3.27096e+01 2.03837e-04 DD step 759999 load imb.: force 54.3% Step Time Lambda 760000 15200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26083e+03 6.92726e+03 1.81252e+01 1.34843e+00 -5.77759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85562e+04 -1.20116e+04 -7.81361e+04 2.07640e+04 -5.73721e+04 Temperature Pressure (bar) Constr. rmsd 3.20312e+02 1.31384e+02 2.02014e-04 DD step 760999 load imb.: force 41.4% Step Time Lambda 761000 15220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39646e+03 6.89401e+03 2.26844e+01 2.00041e+00 -5.77450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83877e+04 -1.20278e+04 -7.78454e+04 2.06357e+04 -5.72097e+04 Temperature Pressure (bar) Constr. rmsd 3.18335e+02 1.07513e+02 1.93232e-04 DD step 761999 load imb.: force 44.5% Step Time Lambda 762000 15240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34693e+03 6.92747e+03 1.57908e+01 6.63959e+00 -5.77476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82499e+04 -1.20000e+04 -7.77008e+04 2.07232e+04 -5.69775e+04 Temperature Pressure (bar) Constr. rmsd 3.19684e+02 -6.82158e+01 2.04611e-04 DD step 762999 load imb.: force 43.1% Step Time Lambda 763000 15260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47524e+03 7.03023e+03 3.48613e+01 1.70512e+00 -5.77250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83736e+04 -1.21134e+04 -7.76699e+04 2.09857e+04 -5.66842e+04 Temperature Pressure (bar) Constr. rmsd 3.23733e+02 3.64373e+00 1.93080e-04 DD step 763999 load imb.: force 34.7% Step Time Lambda 764000 15280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45896e+03 6.96130e+03 1.80068e+01 2.33673e+00 -5.81376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83271e+04 -1.19959e+04 -7.80200e+04 2.08209e+04 -5.71992e+04 Temperature Pressure (bar) Constr. rmsd 3.21190e+02 8.61118e+01 1.93032e-04 DD step 764999 load imb.: force 37.9% Step Time Lambda 765000 15300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30725e+03 6.81206e+03 1.13114e+01 7.19188e-01 -5.79561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79297e+04 -1.21039e+04 -7.78584e+04 2.09581e+04 -5.69003e+04 Temperature Pressure (bar) Constr. rmsd 3.23307e+02 -1.88782e+01 1.93170e-04 DD step 765999 load imb.: force 42.6% Step Time Lambda 766000 15320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35267e+03 6.92821e+03 1.57821e+01 3.55673e+00 -5.75453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82778e+04 -1.21171e+04 -7.76399e+04 2.10388e+04 -5.66011e+04 Temperature Pressure (bar) Constr. rmsd 3.24553e+02 4.77172e+01 1.89688e-04 DD step 766999 load imb.: force 42.0% Step Time Lambda 767000 15340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37329e+03 6.80246e+03 2.12211e+01 1.14429e+00 -5.73522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81530e+04 -1.19738e+04 -7.72810e+04 2.09511e+04 -5.63299e+04 Temperature Pressure (bar) Constr. rmsd 3.23199e+02 8.76605e+01 1.99888e-04 DD step 767999 load imb.: force 39.5% Step Time Lambda 768000 15360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22614e+03 6.91708e+03 4.33383e+01 1.78718e+00 -5.78387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82650e+04 -1.21201e+04 -7.80355e+04 2.06986e+04 -5.73369e+04 Temperature Pressure (bar) Constr. rmsd 3.19304e+02 -3.44432e+01 2.00854e-04 DD step 768999 load imb.: force 40.8% Step Time Lambda 769000 15380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29030e+03 6.81222e+03 2.38594e+01 4.94708e+00 -5.80981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80188e+04 -1.20047e+04 -7.79903e+04 2.09041e+04 -5.70863e+04 Temperature Pressure (bar) Constr. rmsd 3.22473e+02 2.53535e+01 2.15762e-04 DD step 769999 load imb.: force 39.1% Step Time Lambda 770000 15400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64631e+03 6.88310e+03 2.34403e+01 6.01141e-01 -5.83446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85789e+04 -1.20847e+04 -7.84548e+04 2.06638e+04 -5.77910e+04 Temperature Pressure (bar) Constr. rmsd 3.18767e+02 1.22114e+02 1.81557e-04 DD step 770999 load imb.: force 41.5% Step Time Lambda 771000 15420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48953e+03 6.93564e+03 2.95060e+01 2.89181e+00 -5.79320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81873e+04 -1.20479e+04 -7.77097e+04 2.10978e+04 -5.66119e+04 Temperature Pressure (bar) Constr. rmsd 3.25463e+02 -1.17134e+00 2.04555e-04 DD step 771999 load imb.: force 43.7% Step Time Lambda 772000 15440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61342e+03 6.90420e+03 1.61329e+01 3.32593e+00 -5.87157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82006e+04 -1.21152e+04 -7.84945e+04 2.08932e+04 -5.76013e+04 Temperature Pressure (bar) Constr. rmsd 3.22306e+02 -5.11862e+00 1.96557e-04 DD step 772999 load imb.: force 38.6% Step Time Lambda 773000 15460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33827e+03 6.95348e+03 1.95652e+01 3.35245e+00 -5.80904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79786e+04 -1.21699e+04 -7.79243e+04 2.06370e+04 -5.72873e+04 Temperature Pressure (bar) Constr. rmsd 3.18354e+02 5.84550e+01 2.06491e-04 DD step 773999 load imb.: force 40.2% Step Time Lambda 774000 15480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30585e+03 7.06786e+03 1.09241e+01 5.22915e+00 -5.75059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85343e+04 -1.21127e+04 -7.77631e+04 2.11242e+04 -5.66388e+04 Temperature Pressure (bar) Constr. rmsd 3.25870e+02 -9.91555e+01 2.01245e-04 DD step 774999 load imb.: force 42.0% Step Time Lambda 775000 15500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43742e+03 6.98760e+03 2.15909e+01 3.21465e+00 -5.82159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80963e+04 -1.20268e+04 -7.78892e+04 2.04832e+04 -5.74060e+04 Temperature Pressure (bar) Constr. rmsd 3.15981e+02 1.31742e+02 1.93476e-04 DD step 775999 load imb.: force 45.2% Step Time Lambda 776000 15520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48332e+03 6.77956e+03 2.58986e+01 3.90635e+00 -5.77900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81590e+04 -1.20988e+04 -7.77552e+04 2.04283e+04 -5.73268e+04 Temperature Pressure (bar) Constr. rmsd 3.15135e+02 -1.12028e+02 1.84751e-04 DD step 776999 load imb.: force 51.3% Step Time Lambda 777000 15540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38865e+03 7.03202e+03 2.32945e+01 2.91713e+00 -5.80996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81218e+04 -1.21275e+04 -7.79021e+04 2.08009e+04 -5.71012e+04 Temperature Pressure (bar) Constr. rmsd 3.20882e+02 4.46165e+00 1.88709e-04 DD step 777999 load imb.: force 40.5% Step Time Lambda 778000 15560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35529e+03 6.90053e+03 1.30117e+01 3.98923e+00 -5.80455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82779e+04 -1.20786e+04 -7.81291e+04 2.04417e+04 -5.76874e+04 Temperature Pressure (bar) Constr. rmsd 3.15341e+02 -5.17997e+01 2.07053e-04 DD step 778999 load imb.: force 35.4% Step Time Lambda 779000 15580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09788e+03 7.00775e+03 3.01924e+01 2.62335e+00 -5.78570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83072e+04 -1.20413e+04 -7.80671e+04 2.08213e+04 -5.72458e+04 Temperature Pressure (bar) Constr. rmsd 3.21197e+02 -4.08863e+00 1.89210e-04 DD step 779999 load imb.: force 39.4% Step Time Lambda 780000 15600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72266e+03 6.95311e+03 1.65365e+01 3.56226e+00 -5.79872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85038e+04 -1.21805e+04 -7.79756e+04 2.07804e+04 -5.71952e+04 Temperature Pressure (bar) Constr. rmsd 3.20567e+02 4.92372e+01 2.09458e-04 DD step 780999 load imb.: force 40.0% Step Time Lambda 781000 15620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16256e+03 6.88678e+03 1.85479e+01 1.98834e+00 -5.78263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80897e+04 -1.21141e+04 -7.79603e+04 2.07733e+04 -5.71870e+04 Temperature Pressure (bar) Constr. rmsd 3.20456e+02 -6.30875e+00 1.74861e-04 DD step 781999 load imb.: force 48.6% Step Time Lambda 782000 15640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52232e+03 6.92177e+03 1.28946e+01 1.27476e+00 -5.77844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84638e+04 -1.20160e+04 -7.78060e+04 2.08151e+04 -5.69909e+04 Temperature Pressure (bar) Constr. rmsd 3.21101e+02 -2.71901e+01 2.07459e-04 DD step 782999 load imb.: force 38.6% Step Time Lambda 783000 15660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56909e+03 6.93297e+03 2.15419e+01 5.11174e+00 -5.77413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81886e+04 -1.20973e+04 -7.74985e+04 2.07256e+04 -5.67730e+04 Temperature Pressure (bar) Constr. rmsd 3.19720e+02 5.48067e+01 1.76991e-04 DD step 783999 load imb.: force 43.1% Step Time Lambda 784000 15680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35707e+03 6.90934e+03 1.35507e+01 2.38603e+00 -5.88047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81909e+04 -1.21566e+04 -7.88699e+04 2.09526e+04 -5.79172e+04 Temperature Pressure (bar) Constr. rmsd 3.23223e+02 -7.30740e+01 1.80918e-04 DD step 784999 load imb.: force 36.7% Step Time Lambda 785000 15700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31431e+03 6.85877e+03 2.38868e+01 2.99970e+00 -5.78053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79661e+04 -1.20206e+04 -7.75922e+04 2.11028e+04 -5.64893e+04 Temperature Pressure (bar) Constr. rmsd 3.25540e+02 -1.81682e+01 2.07498e-04 DD step 785999 load imb.: force 43.6% Step Time Lambda 786000 15720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28722e+03 6.90560e+03 3.13392e+01 3.45431e+00 -5.80025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83442e+04 -1.20687e+04 -7.81878e+04 2.02779e+04 -5.79098e+04 Temperature Pressure (bar) Constr. rmsd 3.12815e+02 7.28401e+01 2.05750e-04 DD step 786999 load imb.: force 40.8% Step Time Lambda 787000 15740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35577e+03 6.85476e+03 1.41870e+01 7.79115e+00 -5.78278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78661e+04 -1.20405e+04 -7.75019e+04 2.09607e+04 -5.65412e+04 Temperature Pressure (bar) Constr. rmsd 3.23347e+02 -5.56026e+01 1.92837e-04 DD step 787999 load imb.: force 37.6% Step Time Lambda 788000 15760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31934e+03 6.85086e+03 3.37172e+01 4.25168e+00 -5.77457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80267e+04 -1.19338e+04 -7.74980e+04 2.08957e+04 -5.66023e+04 Temperature Pressure (bar) Constr. rmsd 3.22345e+02 -1.14120e+01 2.02353e-04 DD step 788999 load imb.: force 44.8% Step Time Lambda 789000 15780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34582e+03 6.87800e+03 1.38800e+01 2.78304e+00 -5.78352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78825e+04 -1.19990e+04 -7.74762e+04 2.08386e+04 -5.66377e+04 Temperature Pressure (bar) Constr. rmsd 3.21463e+02 4.28806e+01 1.87172e-04 DD step 789999 load imb.: force 34.6% Step Time Lambda 790000 15800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45721e+03 7.08423e+03 1.87821e+01 4.55601e+00 -5.75961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82557e+04 -1.20612e+04 -7.73483e+04 2.12723e+04 -5.60760e+04 Temperature Pressure (bar) Constr. rmsd 3.28154e+02 -3.02360e+01 2.21419e-04 DD step 790999 load imb.: force 35.9% Step Time Lambda 791000 15820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51760e+03 6.81188e+03 9.84239e+00 1.44863e+00 -5.81712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81230e+04 -1.21559e+04 -7.81093e+04 2.03831e+04 -5.77262e+04 Temperature Pressure (bar) Constr. rmsd 3.14437e+02 -1.52170e+01 1.85794e-04 DD step 791999 load imb.: force 38.8% Step Time Lambda 792000 15840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27221e+03 6.95222e+03 9.09896e+00 2.18293e+00 -5.78805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79633e+04 -1.20697e+04 -7.76778e+04 2.11730e+04 -5.65048e+04 Temperature Pressure (bar) Constr. rmsd 3.26623e+02 -7.14997e+01 2.03181e-04 DD step 792999 load imb.: force 40.7% Step Time Lambda 793000 15860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60072e+03 6.98929e+03 9.57805e+00 9.94860e-01 -5.77257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81443e+04 -1.20605e+04 -7.73300e+04 2.08289e+04 -5.65011e+04 Temperature Pressure (bar) Constr. rmsd 3.21314e+02 -6.90439e+01 1.97264e-04 DD step 793999 load imb.: force 38.6% Step Time Lambda 794000 15880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46452e+03 7.10693e+03 1.92047e+01 1.94998e+00 -5.80670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80907e+04 -1.21439e+04 -7.77090e+04 2.05399e+04 -5.71691e+04 Temperature Pressure (bar) Constr. rmsd 3.16856e+02 -8.27853e+01 1.74412e-04 DD step 794999 load imb.: force 36.7% Step Time Lambda 795000 15900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33442e+03 7.04622e+03 1.09866e+01 3.35041e+00 -5.80118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82490e+04 -1.19841e+04 -7.78499e+04 2.08131e+04 -5.70368e+04 Temperature Pressure (bar) Constr. rmsd 3.21071e+02 -8.11490e+01 1.92610e-04 DD step 795999 load imb.: force 40.3% Step Time Lambda 796000 15920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38732e+03 6.95308e+03 1.24355e+01 2.96943e+00 -5.76143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79094e+04 -1.21010e+04 -7.72690e+04 2.08463e+04 -5.64227e+04 Temperature Pressure (bar) Constr. rmsd 3.21582e+02 -8.77735e+01 1.88811e-04 DD step 796999 load imb.: force 37.7% Step Time Lambda 797000 15940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28033e+03 7.01010e+03 1.85702e+01 1.32645e+00 -5.76129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81107e+04 -1.20373e+04 -7.74505e+04 2.08544e+04 -5.65962e+04 Temperature Pressure (bar) Constr. rmsd 3.21707e+02 4.84982e+01 1.89251e-04 DD step 797999 load imb.: force 37.8% Step Time Lambda 798000 15960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29885e+03 7.00901e+03 1.33897e+01 4.74491e+00 -5.76807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79384e+04 -1.20304e+04 -7.73235e+04 2.10626e+04 -5.62608e+04 Temperature Pressure (bar) Constr. rmsd 3.24920e+02 6.04146e+01 1.85279e-04 DD step 798999 load imb.: force 35.4% Step Time Lambda 799000 15980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55318e+03 6.94924e+03 1.70122e+01 7.27343e-01 -5.80605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80770e+04 -1.21744e+04 -7.77918e+04 2.06211e+04 -5.71707e+04 Temperature Pressure (bar) Constr. rmsd 3.18109e+02 -4.31294e+01 1.86835e-04 DD step 799999 load imb.: force 36.3% Step Time Lambda 800000 16000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49471e+03 6.80468e+03 2.01274e+01 4.09805e+00 -5.82112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77933e+04 -1.19205e+04 -7.76015e+04 2.08278e+04 -5.67737e+04 Temperature Pressure (bar) Constr. rmsd 3.21297e+02 3.13317e+01 2.08883e-04 DD step 800999 load imb.: force 36.2% Step Time Lambda 801000 16020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50018e+03 6.83914e+03 2.60004e+01 1.53744e+00 -5.79388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78673e+04 -1.20172e+04 -7.74565e+04 2.03783e+04 -5.70782e+04 Temperature Pressure (bar) Constr. rmsd 3.14362e+02 -8.08883e+01 1.83701e-04 DD step 801999 load imb.: force 39.8% Step Time Lambda 802000 16040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52688e+03 6.97288e+03 2.12080e+01 5.09303e+00 -5.83002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79179e+04 -1.21969e+04 -7.78889e+04 2.06302e+04 -5.72587e+04 Temperature Pressure (bar) Constr. rmsd 3.18249e+02 -3.22134e+01 1.97489e-04 DD step 802999 load imb.: force 39.8% Step Time Lambda 803000 16060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54081e+03 6.92769e+03 1.06887e+01 1.27287e+00 -5.76537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80749e+04 -1.22141e+04 -7.74622e+04 2.07490e+04 -5.67132e+04 Temperature Pressure (bar) Constr. rmsd 3.20082e+02 4.30167e+01 1.94400e-04 DD step 803999 load imb.: force 37.0% Step Time Lambda 804000 16080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42763e+03 7.03347e+03 8.25016e+00 2.78146e+00 -5.79791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81991e+04 -1.21799e+04 -7.78859e+04 2.12862e+04 -5.65997e+04 Temperature Pressure (bar) Constr. rmsd 3.28369e+02 -3.37456e+01 2.05536e-04 DD step 804999 load imb.: force 35.5% Step Time Lambda 805000 16100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19652e+03 6.84485e+03 2.94076e+01 4.00174e+00 -5.74197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82833e+04 -1.19668e+04 -7.75950e+04 2.13547e+04 -5.62403e+04 Temperature Pressure (bar) Constr. rmsd 3.29426e+02 6.55263e+01 2.04368e-04 DD step 805999 load imb.: force 43.1% Step Time Lambda 806000 16120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26755e+03 7.11330e+03 1.60125e+01 3.62041e+00 -5.74650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85606e+04 -1.20431e+04 -7.76681e+04 2.09284e+04 -5.67397e+04 Temperature Pressure (bar) Constr. rmsd 3.22850e+02 -3.74904e-01 2.02338e-04 DD step 806999 load imb.: force 38.0% Step Time Lambda 807000 16140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42967e+03 6.93584e+03 2.23326e+01 3.71503e+00 -5.81739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81213e+04 -1.21882e+04 -7.80918e+04 2.04559e+04 -5.76360e+04 Temperature Pressure (bar) Constr. rmsd 3.15560e+02 -9.04546e+01 2.09474e-04 DD step 807999 load imb.: force 36.0% Step Time Lambda 808000 16160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46408e+03 6.93721e+03 1.17091e+01 2.20421e+00 -5.79003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81681e+04 -1.20719e+04 -7.77251e+04 2.05903e+04 -5.71347e+04 Temperature Pressure (bar) Constr. rmsd 3.17634e+02 -2.83489e+00 1.91173e-04 DD step 808999 load imb.: force 39.9% Step Time Lambda 809000 16180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36856e+03 6.94263e+03 2.42142e+01 3.70146e+00 -5.80937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80709e+04 -1.21040e+04 -7.79295e+04 2.05383e+04 -5.73912e+04 Temperature Pressure (bar) Constr. rmsd 3.16831e+02 -9.25794e+01 1.91613e-04 DD step 809999 load imb.: force 37.4% Step Time Lambda 810000 16200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50092e+03 6.86246e+03 2.08619e+01 3.29066e+00 -5.81624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83713e+04 -1.20721e+04 -7.82182e+04 2.05192e+04 -5.76990e+04 Temperature Pressure (bar) Constr. rmsd 3.16537e+02 1.65805e+02 1.89753e-04 DD step 810999 load imb.: force 36.3% Step Time Lambda 811000 16220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40150e+03 6.95488e+03 2.64901e+01 4.99853e+00 -5.78980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82667e+04 -1.20333e+04 -7.78102e+04 2.06709e+04 -5.71392e+04 Temperature Pressure (bar) Constr. rmsd 3.18877e+02 -5.12190e+01 1.90610e-04 DD step 811999 load imb.: force 34.0% Step Time Lambda 812000 16240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41033e+03 6.96914e+03 4.26593e+01 5.70766e+00 -5.79744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84795e+04 -1.21703e+04 -7.81964e+04 2.08545e+04 -5.73419e+04 Temperature Pressure (bar) Constr. rmsd 3.21710e+02 -2.87865e+00 2.06956e-04 DD step 812999 load imb.: force 38.9% Step Time Lambda 813000 16260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37032e+03 6.90813e+03 2.05221e+01 6.01499e+00 -5.76481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87039e+04 -1.20251e+04 -7.80721e+04 2.08730e+04 -5.71990e+04 Temperature Pressure (bar) Constr. rmsd 3.21995e+02 1.16309e+02 1.84497e-04 DD step 813999 load imb.: force 38.8% Step Time Lambda 814000 16280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40334e+03 7.01678e+03 2.15018e+01 1.45376e+00 -5.76934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83446e+04 -1.20430e+04 -7.76378e+04 2.08434e+04 -5.67944e+04 Temperature Pressure (bar) Constr. rmsd 3.21539e+02 1.37507e+02 1.77047e-04 DD step 814999 load imb.: force 41.9% Step Time Lambda 815000 16300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55702e+03 6.95780e+03 7.56918e+00 6.65505e+00 -5.78383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81765e+04 -1.22275e+04 -7.77133e+04 2.07814e+04 -5.69320e+04 Temperature Pressure (bar) Constr. rmsd 3.20581e+02 -6.26179e+01 1.76762e-04 DD step 815999 load imb.: force 39.7% Step Time Lambda 816000 16320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39437e+03 6.91671e+03 2.48140e+01 1.83626e+00 -5.82255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84962e+04 -1.20888e+04 -7.84727e+04 2.05037e+04 -5.79689e+04 Temperature Pressure (bar) Constr. rmsd 3.16298e+02 2.88566e+01 1.96696e-04 DD step 816999 load imb.: force 36.6% Step Time Lambda 817000 16340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33615e+03 7.00088e+03 1.11766e+01 1.64394e+00 -5.79391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80926e+04 -1.19503e+04 -7.76321e+04 2.06454e+04 -5.69867e+04 Temperature Pressure (bar) Constr. rmsd 3.18483e+02 -6.00615e+01 2.03787e-04 DD step 817999 load imb.: force 38.1% Step Time Lambda 818000 16360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55914e+03 6.96819e+03 1.89318e+01 3.04676e+00 -5.76816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82862e+04 -1.20756e+04 -7.74941e+04 2.07870e+04 -5.67071e+04 Temperature Pressure (bar) Constr. rmsd 3.20668e+02 -2.30140e+01 1.90569e-04 DD step 818999 load imb.: force 39.6% Step Time Lambda 819000 16380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20646e+03 7.05357e+03 1.44888e+01 2.03189e+00 -5.75469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84959e+04 -1.20528e+04 -7.78191e+04 2.07824e+04 -5.70367e+04 Temperature Pressure (bar) Constr. rmsd 3.20597e+02 3.81811e+01 1.86189e-04 DD step 819999 load imb.: force 36.6% Step Time Lambda 820000 16400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14666e+03 6.96581e+03 1.32980e+01 2.27568e+00 -5.79902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82648e+04 -1.19030e+04 -7.80299e+04 2.07392e+04 -5.72907e+04 Temperature Pressure (bar) Constr. rmsd 3.19931e+02 1.12712e+01 1.89113e-04 DD step 820999 load imb.: force 39.2% Step Time Lambda 821000 16420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32554e+03 6.98633e+03 1.38568e+01 5.88889e+00 -5.78196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81675e+04 -1.19180e+04 -7.75735e+04 2.09168e+04 -5.66567e+04 Temperature Pressure (bar) Constr. rmsd 3.22670e+02 -2.80583e+01 1.95158e-04 DD step 821999 load imb.: force 38.1% Step Time Lambda 822000 16440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41638e+03 7.01700e+03 1.42948e+01 2.41858e+00 -5.77071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80373e+04 -1.19236e+04 -7.72179e+04 2.06496e+04 -5.65683e+04 Temperature Pressure (bar) Constr. rmsd 3.18548e+02 -5.01767e+01 2.05659e-04 DD step 822999 load imb.: force 37.7% Step Time Lambda 823000 16460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48261e+03 6.79270e+03 9.95633e+00 2.58479e+00 -5.80253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79633e+04 -1.20578e+04 -7.77586e+04 2.10990e+04 -5.66596e+04 Temperature Pressure (bar) Constr. rmsd 3.25480e+02 -2.36693e+01 1.81576e-04 DD step 823999 load imb.: force 39.2% Step Time Lambda 824000 16480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26655e+03 6.96698e+03 3.18088e+01 6.87837e-01 -5.76494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82046e+04 -1.20453e+04 -7.76333e+04 2.05281e+04 -5.71052e+04 Temperature Pressure (bar) Constr. rmsd 3.16674e+02 2.74212e+01 1.77603e-04 DD step 824999 load imb.: force 39.8% Step Time Lambda 825000 16500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55730e+03 7.01533e+03 2.16228e+01 4.60044e-01 -5.77502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81843e+04 -1.20674e+04 -7.74072e+04 2.08396e+04 -5.65676e+04 Temperature Pressure (bar) Constr. rmsd 3.21479e+02 -1.04623e+02 2.01876e-04 DD step 825999 load imb.: force 41.1% Step Time Lambda 826000 16520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51594e+03 6.85861e+03 3.28878e+01 2.05652e+00 -5.79608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78187e+04 -1.20056e+04 -7.73756e+04 2.09596e+04 -5.64160e+04 Temperature Pressure (bar) Constr. rmsd 3.23330e+02 3.99377e-01 1.93714e-04 DD step 826999 load imb.: force 34.9% Step Time Lambda 827000 16540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50847e+03 6.81123e+03 8.73823e+00 5.53873e+00 -5.77806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82091e+04 -1.21365e+04 -7.77923e+04 2.04670e+04 -5.73252e+04 Temperature Pressure (bar) Constr. rmsd 3.15732e+02 4.78327e+01 1.91738e-04 DD step 827999 load imb.: force 37.4% Step Time Lambda 828000 16560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66520e+03 6.80326e+03 3.47803e+01 3.79721e+00 -5.77448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82930e+04 -1.20436e+04 -7.75743e+04 2.06831e+04 -5.68912e+04 Temperature Pressure (bar) Constr. rmsd 3.19066e+02 -5.54601e+01 1.96147e-04 DD step 828999 load imb.: force 37.4% Step Time Lambda 829000 16580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34725e+03 6.96159e+03 1.32472e+01 3.83205e+00 -5.77789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80926e+04 -1.20978e+04 -7.76434e+04 2.04189e+04 -5.72245e+04 Temperature Pressure (bar) Constr. rmsd 3.14989e+02 -5.29766e+01 1.86478e-04 DD step 829999 load imb.: force 38.6% Step Time Lambda 830000 16600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44951e+03 6.82212e+03 1.56725e+01 2.95800e+00 -5.78448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80812e+04 -1.19733e+04 -7.76090e+04 2.13201e+04 -5.62890e+04 Temperature Pressure (bar) Constr. rmsd 3.28891e+02 -8.37139e+00 1.95596e-04 DD step 830999 load imb.: force 45.6% Step Time Lambda 831000 16620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40598e+03 6.89255e+03 2.86311e+01 7.92203e-03 -5.78159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84034e+04 -1.21380e+04 -7.80301e+04 2.07797e+04 -5.72504e+04 Temperature Pressure (bar) Constr. rmsd 3.20555e+02 2.79694e+01 2.25390e-04 DD step 831999 load imb.: force 37.4% Step Time Lambda 832000 16640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38763e+03 6.94064e+03 2.55349e+01 1.23300e+00 -5.78799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79907e+04 -1.20563e+04 -7.75718e+04 2.05415e+04 -5.70303e+04 Temperature Pressure (bar) Constr. rmsd 3.16881e+02 -1.82683e+01 1.92205e-04 DD step 832999 load imb.: force 37.4% Step Time Lambda 833000 16660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23821e+03 6.95605e+03 1.93569e+01 2.07349e+00 -5.79093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80452e+04 -1.20694e+04 -7.78082e+04 2.11393e+04 -5.66689e+04 Temperature Pressure (bar) Constr. rmsd 3.26103e+02 2.18688e+01 1.96965e-04 DD step 833999 load imb.: force 41.2% Step Time Lambda 834000 16680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21055e+03 7.06206e+03 1.74470e+01 2.23226e+00 -5.80929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83352e+04 -1.21623e+04 -7.82982e+04 2.09362e+04 -5.73620e+04 Temperature Pressure (bar) Constr. rmsd 3.22969e+02 4.15476e+00 2.10247e-04 DD step 834999 load imb.: force 44.3% Step Time Lambda 835000 16700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49775e+03 6.97129e+03 1.73973e+01 7.20842e-01 -5.77222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84315e+04 -1.21701e+04 -7.78366e+04 2.10781e+04 -5.67585e+04 Temperature Pressure (bar) Constr. rmsd 3.25159e+02 6.04379e+01 1.94353e-04 DD step 835999 load imb.: force 44.4% Step Time Lambda 836000 16720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26338e+03 6.99053e+03 5.19181e+00 2.83615e+00 -5.79463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79566e+04 -1.20473e+04 -7.76883e+04 2.09323e+04 -5.67560e+04 Temperature Pressure (bar) Constr. rmsd 3.22910e+02 6.76094e+01 2.09491e-04 DD step 836999 load imb.: force 38.4% Step Time Lambda 837000 16740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27204e+03 6.83681e+03 2.04584e+01 2.49912e+00 -5.76524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77514e+04 -1.19721e+04 -7.72441e+04 2.08360e+04 -5.64082e+04 Temperature Pressure (bar) Constr. rmsd 3.21423e+02 1.03822e+01 2.03143e-04 DD step 837999 load imb.: force 40.2% Step Time Lambda 838000 16760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34351e+03 6.86069e+03 2.64442e+01 4.28275e-01 -5.80935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80184e+04 -1.20527e+04 -7.79335e+04 2.06902e+04 -5.72433e+04 Temperature Pressure (bar) Constr. rmsd 3.19175e+02 3.03324e+01 1.81951e-04 DD step 838999 load imb.: force 38.9% Step Time Lambda 839000 16780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34154e+03 6.91860e+03 2.11843e+01 1.14060e+00 -5.77374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81043e+04 -1.20833e+04 -7.76425e+04 2.10695e+04 -5.65730e+04 Temperature Pressure (bar) Constr. rmsd 3.25026e+02 -6.01919e+01 2.16546e-04 DD step 839999 load imb.: force 38.6% Step Time Lambda 840000 16800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46569e+03 6.75356e+03 1.80052e+01 1.66367e+00 -5.81225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76502e+04 -1.19551e+04 -7.74888e+04 2.06686e+04 -5.68202e+04 Temperature Pressure (bar) Constr. rmsd 3.18841e+02 9.25099e+00 1.89690e-04 DD step 840999 load imb.: force 41.3% Step Time Lambda 841000 16820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28286e+03 6.79038e+03 2.87347e+01 6.19662e+00 -5.79280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80255e+04 -1.19073e+04 -7.77527e+04 2.04924e+04 -5.72603e+04 Temperature Pressure (bar) Constr. rmsd 3.16123e+02 1.71438e+01 1.96533e-04 DD step 841999 load imb.: force 35.6% Step Time Lambda 842000 16840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21243e+03 6.83856e+03 2.07227e+01 3.27422e+00 -5.77332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78694e+04 -1.18018e+04 -7.73295e+04 2.09235e+04 -5.64059e+04 Temperature Pressure (bar) Constr. rmsd 3.22774e+02 5.07891e+01 2.00842e-04 DD step 842999 load imb.: force 34.6% Step Time Lambda 843000 16860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52484e+03 6.89463e+03 1.74281e+01 3.52539e+00 -5.81630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80637e+04 -1.20410e+04 -7.78273e+04 2.05470e+04 -5.72802e+04 Temperature Pressure (bar) Constr. rmsd 3.16966e+02 -3.44403e+01 1.99177e-04 DD step 843999 load imb.: force 39.1% Step Time Lambda 844000 16880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59419e+03 7.00603e+03 1.87553e+01 3.71861e+00 -5.79684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77884e+04 -1.20521e+04 -7.71862e+04 2.07054e+04 -5.64808e+04 Temperature Pressure (bar) Constr. rmsd 3.19409e+02 2.83637e+01 1.99232e-04 DD step 844999 load imb.: force 37.0% Step Time Lambda 845000 16900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37226e+03 6.82710e+03 3.13819e+01 2.00006e+00 -5.78279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82590e+04 -1.21402e+04 -7.79944e+04 2.10798e+04 -5.69146e+04 Temperature Pressure (bar) Constr. rmsd 3.25185e+02 1.03269e+02 1.94070e-04 DD step 845999 load imb.: force 36.8% Step Time Lambda 846000 16920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46393e+03 6.96362e+03 1.77166e+01 1.76724e+00 -5.81958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83836e+04 -1.20881e+04 -7.82204e+04 2.11078e+04 -5.71126e+04 Temperature Pressure (bar) Constr. rmsd 3.25616e+02 -5.81634e+01 1.96553e-04 DD step 846999 load imb.: force 40.7% Step Time Lambda 847000 16940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46274e+03 7.04378e+03 1.81239e+01 7.92674e+00 -5.81292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84283e+04 -1.21117e+04 -7.81367e+04 2.09055e+04 -5.72312e+04 Temperature Pressure (bar) Constr. rmsd 3.22496e+02 -8.28340e+00 1.96085e-04 DD step 847999 load imb.: force 42.5% Step Time Lambda 848000 16960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42780e+03 6.85238e+03 1.00770e+01 3.15109e+00 -5.78375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81006e+04 -1.20918e+04 -7.77365e+04 2.05413e+04 -5.71952e+04 Temperature Pressure (bar) Constr. rmsd 3.16878e+02 2.24356e+01 2.01707e-04 DD step 848999 load imb.: force 43.9% Step Time Lambda 849000 16980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26463e+03 6.98612e+03 2.61653e+01 5.48333e+00 -5.78853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83644e+04 -1.20604e+04 -7.80277e+04 2.07793e+04 -5.72484e+04 Temperature Pressure (bar) Constr. rmsd 3.20549e+02 -1.03092e+01 2.02631e-04 DD step 849999 load imb.: force 37.6% Step Time Lambda 850000 17000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66987e+03 7.04019e+03 2.12568e+01 4.22053e+00 -5.76175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82039e+04 -1.21961e+04 -7.72819e+04 2.09481e+04 -5.63338e+04 Temperature Pressure (bar) Constr. rmsd 3.23152e+02 -5.91139e+01 2.01108e-04 DD step 850999 load imb.: force 45.0% Step Time Lambda 851000 17020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52308e+03 6.80890e+03 1.43568e+01 2.57652e+00 -5.80556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84030e+04 -1.21540e+04 -7.82638e+04 2.06119e+04 -5.76519e+04 Temperature Pressure (bar) Constr. rmsd 3.17966e+02 4.12870e+01 1.81551e-04 DD step 851999 load imb.: force 44.3% Step Time Lambda 852000 17040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46564e+03 6.94475e+03 3.67996e+01 5.89041e-01 -5.78974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77690e+04 -1.19456e+04 -7.71642e+04 2.11594e+04 -5.60048e+04 Temperature Pressure (bar) Constr. rmsd 3.26413e+02 -5.40277e+01 1.91395e-04 DD step 852999 load imb.: force 36.4% Step Time Lambda 853000 17060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54174e+03 6.95325e+03 1.16632e+01 2.12553e+00 -5.78547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83420e+04 -1.21962e+04 -7.78841e+04 2.10645e+04 -5.68196e+04 Temperature Pressure (bar) Constr. rmsd 3.24948e+02 4.33765e+01 2.02074e-04 DD step 853999 load imb.: force 37.2% Step Time Lambda 854000 17080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38370e+03 7.05465e+03 9.08761e+00 5.00782e-01 -5.78173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84250e+04 -1.21264e+04 -7.79208e+04 2.10574e+04 -5.68633e+04 Temperature Pressure (bar) Constr. rmsd 3.24840e+02 5.20807e+01 2.09338e-04 DD step 854999 load imb.: force 40.2% Step Time Lambda 855000 17100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53029e+03 6.90434e+03 1.47711e+01 3.64808e-01 -5.78943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80841e+04 -1.21718e+04 -7.77004e+04 2.06291e+04 -5.70713e+04 Temperature Pressure (bar) Constr. rmsd 3.18232e+02 -7.92445e+00 2.06757e-04 DD step 855999 load imb.: force 37.8% Step Time Lambda 856000 17120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54327e+03 6.77700e+03 1.16485e+01 3.97447e+00 -5.75407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79019e+04 -1.20240e+04 -7.71308e+04 2.04639e+04 -5.66668e+04 Temperature Pressure (bar) Constr. rmsd 3.15684e+02 -1.81795e+01 1.91046e-04 DD step 856999 load imb.: force 41.4% Step Time Lambda 857000 17140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44972e+03 6.91838e+03 1.28802e+01 4.39227e+00 -5.73462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84126e+04 -1.21587e+04 -7.75322e+04 2.09167e+04 -5.66155e+04 Temperature Pressure (bar) Constr. rmsd 3.22669e+02 2.77269e+01 2.11036e-04 DD step 857999 load imb.: force 38.0% Step Time Lambda 858000 17160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25098e+03 7.03788e+03 1.18679e+01 3.45030e+00 -5.76262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81793e+04 -1.20482e+04 -7.75495e+04 2.09287e+04 -5.66208e+04 Temperature Pressure (bar) Constr. rmsd 3.22854e+02 1.42779e+02 1.90113e-04 DD step 858999 load imb.: force 38.6% Step Time Lambda 859000 17180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61398e+03 7.07554e+03 1.45702e+01 2.93959e+00 -5.83346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87369e+04 -1.21640e+04 -7.85284e+04 2.08291e+04 -5.76993e+04 Temperature Pressure (bar) Constr. rmsd 3.21317e+02 8.43519e+01 1.98537e-04 DD step 859999 load imb.: force 38.1% Step Time Lambda 860000 17200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37283e+03 6.84794e+03 1.37720e+01 1.48861e+00 -5.79885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78532e+04 -1.19132e+04 -7.75189e+04 2.09421e+04 -5.65767e+04 Temperature Pressure (bar) Constr. rmsd 3.23061e+02 7.12573e+00 2.10735e-04 DD step 860999 load imb.: force 42.2% Step Time Lambda 861000 17220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45192e+03 6.97677e+03 8.44644e+00 4.76933e-01 -5.77826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81234e+04 -1.19403e+04 -7.74087e+04 2.08761e+04 -5.65325e+04 Temperature Pressure (bar) Constr. rmsd 3.22043e+02 -2.75987e+01 2.05117e-04 DD step 861999 load imb.: force 46.0% Step Time Lambda 862000 17240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26880e+03 6.83658e+03 2.12321e+01 3.80356e+00 -5.77876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85217e+04 -1.19526e+04 -7.81316e+04 2.06786e+04 -5.74529e+04 Temperature Pressure (bar) Constr. rmsd 3.18996e+02 2.90570e+01 1.89053e-04 DD step 862999 load imb.: force 37.6% Step Time Lambda 863000 17260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43639e+03 6.96209e+03 9.86240e+00 3.21335e+00 -5.79190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84310e+04 -1.22639e+04 -7.82024e+04 2.11416e+04 -5.70608e+04 Temperature Pressure (bar) Constr. rmsd 3.26138e+02 -1.45246e+02 2.03468e-04 DD step 863999 load imb.: force 37.5% Step Time Lambda 864000 17280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55826e+03 7.09784e+03 1.84351e+01 2.16580e+00 -5.84708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82201e+04 -1.20625e+04 -7.80768e+04 2.07810e+04 -5.72958e+04 Temperature Pressure (bar) Constr. rmsd 3.20575e+02 8.48807e+00 2.07125e-04 DD step 864999 load imb.: force 36.5% Step Time Lambda 865000 17300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33511e+03 6.97498e+03 2.13401e+01 1.91997e+00 -5.81029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81560e+04 -1.20275e+04 -7.79530e+04 2.07295e+04 -5.72236e+04 Temperature Pressure (bar) Constr. rmsd 3.19781e+02 -1.09641e+02 1.97329e-04 DD step 865999 load imb.: force 43.7% Step Time Lambda 866000 17320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47705e+03 7.04154e+03 7.96102e+00 4.86410e+00 -5.78737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81475e+04 -1.21117e+04 -7.76015e+04 2.08231e+04 -5.67784e+04 Temperature Pressure (bar) Constr. rmsd 3.21225e+02 6.13839e+01 1.89243e-04 DD step 866999 load imb.: force 44.7% Step Time Lambda 867000 17340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27287e+03 6.86810e+03 2.94543e+01 4.97937e+00 -5.79066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82586e+04 -1.20574e+04 -7.80472e+04 2.10156e+04 -5.70316e+04 Temperature Pressure (bar) Constr. rmsd 3.24195e+02 9.84501e+00 1.90842e-04 DD step 867999 load imb.: force 42.8% Step Time Lambda 868000 17360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51846e+03 6.95939e+03 3.49597e+01 2.98150e+00 -5.77064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81270e+04 -1.21908e+04 -7.75085e+04 2.07911e+04 -5.67174e+04 Temperature Pressure (bar) Constr. rmsd 3.20730e+02 -6.04807e+01 1.92543e-04 DD step 868999 load imb.: force 33.9% Step Time Lambda 869000 17380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23166e+03 7.11436e+03 1.34992e+01 2.01179e+00 -5.74580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87878e+04 -1.19566e+04 -7.78409e+04 2.08827e+04 -5.69582e+04 Temperature Pressure (bar) Constr. rmsd 3.22144e+02 8.75354e+01 2.03800e-04 DD step 869999 load imb.: force 40.7% Step Time Lambda 870000 17400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20150e+03 7.06918e+03 2.53297e+01 2.39610e+00 -5.79731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83539e+04 -1.20436e+04 -7.80722e+04 2.06183e+04 -5.74539e+04 Temperature Pressure (bar) Constr. rmsd 3.18066e+02 1.35802e+01 1.94853e-04 DD step 870999 load imb.: force 42.6% Step Time Lambda 871000 17420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48320e+03 6.86549e+03 3.62718e+01 1.49851e+00 -5.80248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85433e+04 -1.19945e+04 -7.81762e+04 2.05435e+04 -5.76327e+04 Temperature Pressure (bar) Constr. rmsd 3.16911e+02 8.32050e+01 1.78782e-04 DD step 871999 load imb.: force 36.2% Step Time Lambda 872000 17440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38280e+03 6.80096e+03 2.50492e+01 3.85305e+00 -5.81147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79020e+04 -1.19120e+04 -7.77161e+04 2.04749e+04 -5.72412e+04 Temperature Pressure (bar) Constr. rmsd 3.15853e+02 -1.65720e+01 1.99884e-04 DD step 872999 load imb.: force 43.1% Step Time Lambda 873000 17460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29282e+03 6.95204e+03 1.36827e+01 3.17250e+00 -5.78838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81915e+04 -1.21129e+04 -7.79265e+04 2.07284e+04 -5.71980e+04 Temperature Pressure (bar) Constr. rmsd 3.19764e+02 -7.00498e-01 2.04759e-04 DD step 873999 load imb.: force 42.6% Step Time Lambda 874000 17480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38219e+03 6.73195e+03 1.11303e+01 1.06800e+00 -5.75565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80633e+04 -1.19304e+04 -7.74239e+04 2.13084e+04 -5.61155e+04 Temperature Pressure (bar) Constr. rmsd 3.28711e+02 1.24320e+02 1.91295e-04 DD step 874999 load imb.: force 38.8% Step Time Lambda 875000 17500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46102e+03 6.98756e+03 2.04717e+01 1.70930e+00 -5.75291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81650e+04 -1.20863e+04 -7.73097e+04 2.09326e+04 -5.63770e+04 Temperature Pressure (bar) Constr. rmsd 3.22915e+02 3.96238e+01 1.88037e-04 DD step 875999 load imb.: force 49.8% Step Time Lambda 876000 17520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24816e+03 6.93009e+03 2.34295e+01 6.95585e+00 -5.81708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80545e+04 -1.19545e+04 -7.79712e+04 2.09126e+04 -5.70586e+04 Temperature Pressure (bar) Constr. rmsd 3.22605e+02 3.71156e+01 1.98471e-04 DD step 876999 load imb.: force 36.0% Step Time Lambda 877000 17540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72552e+03 7.01949e+03 1.68461e+01 2.74901e+00 -5.79660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84644e+04 -1.20946e+04 -7.77604e+04 2.03150e+04 -5.74454e+04 Temperature Pressure (bar) Constr. rmsd 3.13386e+02 6.53474e+01 1.98284e-04 DD step 877999 load imb.: force 38.3% Step Time Lambda 878000 17560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40561e+03 6.88109e+03 3.82617e+01 3.44841e+00 -5.76628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81601e+04 -1.21207e+04 -7.76151e+04 2.09076e+04 -5.67075e+04 Temperature Pressure (bar) Constr. rmsd 3.22528e+02 4.51459e+00 2.02509e-04 DD step 878999 load imb.: force 38.5% Step Time Lambda 879000 17580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39184e+03 6.75610e+03 1.02231e+01 7.90299e+00 -5.78360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76247e+04 -1.19727e+04 -7.72673e+04 2.10120e+04 -5.62553e+04 Temperature Pressure (bar) Constr. rmsd 3.24139e+02 8.02719e+01 1.87258e-04 DD step 879999 load imb.: force 43.5% Step Time Lambda 880000 17600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46704e+03 6.93252e+03 1.78524e+01 2.15977e+00 -5.81639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80681e+04 -1.20315e+04 -7.78440e+04 2.05584e+04 -5.72856e+04 Temperature Pressure (bar) Constr. rmsd 3.17141e+02 6.45516e+01 1.97743e-04 DD step 880999 load imb.: force 42.1% Step Time Lambda 881000 17620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25022e+03 6.87677e+03 3.07034e+01 9.15506e-01 -5.79844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84571e+04 -1.21684e+04 -7.84513e+04 2.05946e+04 -5.78566e+04 Temperature Pressure (bar) Constr. rmsd 3.17700e+02 -1.34855e+01 1.91054e-04 DD step 881999 load imb.: force 48.5% Step Time Lambda 882000 17640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30171e+03 6.88938e+03 1.67957e+01 1.50973e+00 -5.79612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84908e+04 -1.20335e+04 -7.82761e+04 2.08384e+04 -5.74377e+04 Temperature Pressure (bar) Constr. rmsd 3.21461e+02 -1.17168e+01 2.12246e-04 DD step 882999 load imb.: force 41.1% Step Time Lambda 883000 17660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45504e+03 6.90688e+03 3.03630e+01 3.47643e+00 -5.80106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82515e+04 -1.21066e+04 -7.79729e+04 2.07285e+04 -5.72444e+04 Temperature Pressure (bar) Constr. rmsd 3.19765e+02 5.31532e+01 2.03312e-04 DD step 883999 load imb.: force 45.3% Step Time Lambda 884000 17680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37364e+03 6.96413e+03 1.69619e+01 2.76122e+00 -5.80734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79380e+04 -1.21164e+04 -7.77703e+04 2.05421e+04 -5.72282e+04 Temperature Pressure (bar) Constr. rmsd 3.16890e+02 -1.23658e+02 1.87643e-04 DD step 884999 load imb.: force 38.3% Step Time Lambda 885000 17700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44377e+03 6.98431e+03 2.79642e+01 3.56310e+00 -5.82593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85022e+04 -1.20677e+04 -7.83696e+04 2.08903e+04 -5.74794e+04 Temperature Pressure (bar) Constr. rmsd 3.22261e+02 -1.94462e+01 1.90713e-04 DD step 885999 load imb.: force 34.5% Step Time Lambda 886000 17720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34121e+03 6.80672e+03 1.75185e+01 6.31901e-01 -5.80175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81635e+04 -1.19658e+04 -7.79808e+04 2.07065e+04 -5.72743e+04 Temperature Pressure (bar) Constr. rmsd 3.19426e+02 1.66000e+02 1.71224e-04 DD step 886999 load imb.: force 42.0% Step Time Lambda 887000 17740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42877e+03 6.87895e+03 2.16612e+01 3.85763e+00 -5.78816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81302e+04 -1.20580e+04 -7.77366e+04 2.07984e+04 -5.69382e+04 Temperature Pressure (bar) Constr. rmsd 3.20844e+02 -5.09930e+01 1.89464e-04 DD step 887999 load imb.: force 40.9% Step Time Lambda 888000 17760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39112e+03 6.97437e+03 1.48563e+01 3.49684e+00 -5.78352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79990e+04 -1.20651e+04 -7.75155e+04 2.11402e+04 -5.63752e+04 Temperature Pressure (bar) Constr. rmsd 3.26117e+02 4.08207e+01 2.03795e-04 DD step 888999 load imb.: force 38.6% Step Time Lambda 889000 17780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41036e+03 6.98202e+03 3.74490e+01 2.64161e+00 -5.78289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87928e+04 -1.22533e+04 -7.84426e+04 2.05536e+04 -5.78891e+04 Temperature Pressure (bar) Constr. rmsd 3.17067e+02 -1.11821e+01 1.86401e-04 DD step 889999 load imb.: force 35.4% Step Time Lambda 890000 17800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66267e+03 6.89150e+03 1.12981e+01 4.62579e+00 -5.73016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79162e+04 -1.20455e+04 -7.66932e+04 2.08873e+04 -5.58060e+04 Temperature Pressure (bar) Constr. rmsd 3.22215e+02 -7.60021e+01 1.96002e-04 DD step 890999 load imb.: force 35.9% Step Time Lambda 891000 17820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45144e+03 6.93977e+03 1.86510e+01 2.93348e+00 -5.80929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84115e+04 -1.19878e+04 -7.80795e+04 2.10013e+04 -5.70781e+04 Temperature Pressure (bar) Constr. rmsd 3.23974e+02 3.58044e+01 2.00656e-04 DD step 891999 load imb.: force 38.0% Step Time Lambda 892000 17840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22245e+03 6.77848e+03 3.33610e+01 1.11823e+00 -5.79962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80834e+04 -1.19407e+04 -7.79849e+04 2.08274e+04 -5.71575e+04 Temperature Pressure (bar) Constr. rmsd 3.21290e+02 -5.27877e+01 2.02138e-04 DD step 892999 load imb.: force 47.5% Step Time Lambda 893000 17860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41105e+03 6.86930e+03 1.98322e+01 1.16900e+00 -5.81273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75622e+04 -1.19867e+04 -7.73749e+04 2.09114e+04 -5.64635e+04 Temperature Pressure (bar) Constr. rmsd 3.22587e+02 -1.25783e+02 1.94928e-04 DD step 893999 load imb.: force 37.2% Step Time Lambda 894000 17880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36368e+03 7.05017e+03 3.45779e+01 2.23590e+00 -5.80683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82392e+04 -1.19901e+04 -7.78469e+04 2.08184e+04 -5.70285e+04 Temperature Pressure (bar) Constr. rmsd 3.21153e+02 4.71101e+01 1.93391e-04 DD step 894999 load imb.: force 41.6% Step Time Lambda 895000 17900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61265e+03 6.79403e+03 2.51102e+01 7.34911e+00 -5.81171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76838e+04 -1.20148e+04 -7.73765e+04 2.04164e+04 -5.69601e+04 Temperature Pressure (bar) Constr. rmsd 3.14951e+02 1.72151e+01 1.85725e-04 DD step 895999 load imb.: force 39.1% Step Time Lambda 896000 17920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16430e+03 7.03025e+03 2.46291e+01 3.16708e+00 -5.81040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80540e+04 -1.19749e+04 -7.79106e+04 2.06994e+04 -5.72111e+04 Temperature Pressure (bar) Constr. rmsd 3.19317e+02 -6.81364e+00 2.04698e-04 DD step 896999 load imb.: force 39.4% Step Time Lambda 897000 17940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65525e+03 6.97234e+03 2.44438e+01 1.43050e+00 -5.79500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82310e+04 -1.21367e+04 -7.76643e+04 2.07173e+04 -5.69469e+04 Temperature Pressure (bar) Constr. rmsd 3.19593e+02 -4.77720e+01 2.02526e-04 DD step 897999 load imb.: force 47.4% Step Time Lambda 898000 17960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50304e+03 7.01615e+03 2.83312e+01 3.96752e+00 -5.80152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83839e+04 -1.21516e+04 -7.79992e+04 2.13440e+04 -5.66552e+04 Temperature Pressure (bar) Constr. rmsd 3.29260e+02 2.76045e+01 2.24023e-04 DD step 898999 load imb.: force 41.0% Step Time Lambda 899000 17980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33157e+03 6.70384e+03 2.18263e+01 2.14639e+00 -5.80491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82082e+04 -1.20230e+04 -7.82209e+04 2.06499e+04 -5.75710e+04 Temperature Pressure (bar) Constr. rmsd 3.18553e+02 4.24127e+01 1.96607e-04 DD step 899999 load imb.: force 43.0% Step Time Lambda 900000 18000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37573e+03 6.80128e+03 3.17141e+01 2.49773e+00 -5.78548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76217e+04 -1.18306e+04 -7.70958e+04 2.10402e+04 -5.60556e+04 Temperature Pressure (bar) Constr. rmsd 3.24574e+02 -3.91879e+01 2.16725e-04 DD step 900999 load imb.: force 46.6% Step Time Lambda 901000 18020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51202e+03 6.99003e+03 2.42072e+01 2.99349e-01 -5.79654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80496e+04 -1.20355e+04 -7.75239e+04 2.02609e+04 -5.72630e+04 Temperature Pressure (bar) Constr. rmsd 3.12552e+02 3.13437e+01 1.86018e-04 DD step 901999 load imb.: force 43.6% Step Time Lambda 902000 18040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41771e+03 6.87251e+03 1.36544e+01 7.26616e+00 -5.80021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83682e+04 -1.22762e+04 -7.83354e+04 2.12176e+04 -5.71178e+04 Temperature Pressure (bar) Constr. rmsd 3.27311e+02 4.51193e+01 1.88496e-04 DD step 902999 load imb.: force 37.2% Step Time Lambda 903000 18060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39285e+03 7.08867e+03 2.23339e+01 6.96557e+00 -5.79938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84869e+04 -1.20361e+04 -7.80060e+04 2.07707e+04 -5.72353e+04 Temperature Pressure (bar) Constr. rmsd 3.20416e+02 8.17005e+01 1.92395e-04 DD step 903999 load imb.: force 38.8% Step Time Lambda 904000 18080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48692e+03 7.01917e+03 1.37269e+01 2.10175e+00 -5.76631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83896e+04 -1.20305e+04 -7.75612e+04 2.09539e+04 -5.66073e+04 Temperature Pressure (bar) Constr. rmsd 3.23243e+02 -3.05483e+01 1.94662e-04 DD step 904999 load imb.: force 45.5% Step Time Lambda 905000 18100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49936e+03 6.94630e+03 1.82279e+01 7.69235e-01 -5.77155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84784e+04 -1.20871e+04 -7.78164e+04 2.10844e+04 -5.67319e+04 Temperature Pressure (bar) Constr. rmsd 3.25256e+02 7.82007e+00 2.09866e-04 DD step 905999 load imb.: force 42.0% Step Time Lambda 906000 18120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36280e+03 6.72992e+03 1.27072e+01 4.81159e+00 -5.79959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77509e+04 -1.17658e+04 -7.74023e+04 2.06930e+04 -5.67093e+04 Temperature Pressure (bar) Constr. rmsd 3.19218e+02 -7.22754e+01 1.82117e-04 DD step 906999 load imb.: force 44.7% Step Time Lambda 907000 18140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52801e+03 6.90887e+03 2.63395e+01 1.87681e+00 -5.80652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81496e+04 -1.21741e+04 -7.79238e+04 2.03432e+04 -5.75806e+04 Temperature Pressure (bar) Constr. rmsd 3.13821e+02 -3.22684e+01 1.92152e-04 DD step 907999 load imb.: force 35.9% Step Time Lambda 908000 18160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27295e+03 6.74825e+03 2.01152e+01 1.80138e+00 -5.71866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81204e+04 -1.19818e+04 -7.72457e+04 2.09576e+04 -5.62881e+04 Temperature Pressure (bar) Constr. rmsd 3.23300e+02 -7.29309e+01 1.95302e-04 DD step 908999 load imb.: force 45.3% Step Time Lambda 909000 18180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44003e+03 6.83143e+03 1.59399e+01 2.15429e+00 -5.81686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82079e+04 -1.21031e+04 -7.81901e+04 2.10204e+04 -5.71697e+04 Temperature Pressure (bar) Constr. rmsd 3.24269e+02 1.63900e+01 1.95988e-04 DD step 909999 load imb.: force 37.0% Step Time Lambda 910000 18200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39687e+03 6.94815e+03 1.66330e+01 1.09799e+00 -5.77298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79551e+04 -1.19622e+04 -7.72843e+04 2.07025e+04 -5.65818e+04 Temperature Pressure (bar) Constr. rmsd 3.19365e+02 7.13940e-01 2.03941e-04 DD step 910999 load imb.: force 36.6% Step Time Lambda 911000 18220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54640e+03 6.74898e+03 2.63712e+01 2.54699e+00 -5.79170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77833e+04 -1.19527e+04 -7.73288e+04 2.03394e+04 -5.69894e+04 Temperature Pressure (bar) Constr. rmsd 3.13762e+02 -2.28828e+01 1.73130e-04 DD step 911999 load imb.: force 50.6% Step Time Lambda 912000 18240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46665e+03 6.97463e+03 2.24423e+01 6.43281e-01 -5.77032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84130e+04 -1.20210e+04 -7.76730e+04 2.10697e+04 -5.66033e+04 Temperature Pressure (bar) Constr. rmsd 3.25028e+02 5.77705e+01 1.85545e-04 DD step 912999 load imb.: force 43.3% Step Time Lambda 913000 18260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30466e+03 7.04361e+03 9.54474e+00 4.60953e+00 -5.81958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83175e+04 -1.20653e+04 -7.82162e+04 2.03558e+04 -5.78604e+04 Temperature Pressure (bar) Constr. rmsd 3.14016e+02 -1.25283e+02 1.91920e-04 DD step 913999 load imb.: force 39.3% Step Time Lambda 914000 18280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40984e+03 7.00027e+03 3.44769e+01 3.63350e+00 -5.82758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81664e+04 -1.21069e+04 -7.81009e+04 2.06656e+04 -5.74353e+04 Temperature Pressure (bar) Constr. rmsd 3.18795e+02 5.86930e+00 1.91319e-04 DD step 914999 load imb.: force 41.6% Step Time Lambda 915000 18300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46135e+03 6.96691e+03 3.70555e+01 5.66521e+00 -5.78476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81275e+04 -1.20776e+04 -7.75818e+04 2.08750e+04 -5.67068e+04 Temperature Pressure (bar) Constr. rmsd 3.22025e+02 -8.67217e+01 1.89117e-04 DD step 915999 load imb.: force 41.8% Step Time Lambda 916000 18320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39317e+03 7.08887e+03 1.38826e+01 2.94886e+00 -5.80776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80654e+04 -1.19681e+04 -7.76122e+04 2.09121e+04 -5.67001e+04 Temperature Pressure (bar) Constr. rmsd 3.22598e+02 5.78203e+01 2.16274e-04 DD step 916999 load imb.: force 37.5% Step Time Lambda 917000 18340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47214e+03 6.91221e+03 3.08368e+01 1.75418e+00 -5.82454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81904e+04 -1.20382e+04 -7.80571e+04 2.01822e+04 -5.78749e+04 Temperature Pressure (bar) Constr. rmsd 3.11339e+02 -1.04209e+00 1.91067e-04 DD step 917999 load imb.: force 42.3% Step Time Lambda 918000 18360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27593e+03 6.94368e+03 2.23847e+01 3.32901e+00 -5.75134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79631e+04 -1.18325e+04 -7.70638e+04 2.07991e+04 -5.62647e+04 Temperature Pressure (bar) Constr. rmsd 3.20854e+02 -1.47987e+01 2.01671e-04 DD step 918999 load imb.: force 42.9% Step Time Lambda 919000 18380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19253e+03 6.97630e+03 2.47593e+01 2.41500e+00 -5.85445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82615e+04 -1.19922e+04 -7.86021e+04 2.12567e+04 -5.73454e+04 Temperature Pressure (bar) Constr. rmsd 3.27914e+02 1.46762e+02 2.00495e-04 DD step 919999 load imb.: force 41.2% Step Time Lambda 920000 18400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43054e+03 6.90252e+03 2.80799e+01 1.37947e+00 -5.78357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82291e+04 -1.20398e+04 -7.77420e+04 2.05407e+04 -5.72013e+04 Temperature Pressure (bar) Constr. rmsd 3.16868e+02 -2.60279e+01 1.89847e-04 DD step 920999 load imb.: force 45.0% Step Time Lambda 921000 18420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51848e+03 7.01436e+03 3.49421e+01 3.19026e+00 -5.76976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82720e+04 -1.21650e+04 -7.75636e+04 2.05028e+04 -5.70608e+04 Temperature Pressure (bar) Constr. rmsd 3.16284e+02 4.74433e+01 2.03836e-04 DD step 921999 load imb.: force 36.4% Step Time Lambda 922000 18440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31664e+03 7.11568e+03 1.15120e+01 2.14555e+00 -5.73451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83959e+04 -1.20987e+04 -7.73937e+04 2.06925e+04 -5.67012e+04 Temperature Pressure (bar) Constr. rmsd 3.19210e+02 2.78749e+01 1.93305e-04 DD step 922999 load imb.: force 39.6% Step Time Lambda 923000 18460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44031e+03 6.94229e+03 1.54119e+01 2.02706e+00 -5.77212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81555e+04 -1.20846e+04 -7.75613e+04 2.05074e+04 -5.70539e+04 Temperature Pressure (bar) Constr. rmsd 3.16355e+02 -2.19841e+01 1.97126e-04 DD step 923999 load imb.: force 37.3% Step Time Lambda 924000 18480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53611e+03 7.01923e+03 1.40369e+01 4.08287e+00 -5.81286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81983e+04 -1.22040e+04 -7.79575e+04 2.07384e+04 -5.72192e+04 Temperature Pressure (bar) Constr. rmsd 3.19918e+02 2.41271e+01 1.95203e-04 DD step 924999 load imb.: force 35.4% Step Time Lambda 925000 18500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51526e+03 6.73701e+03 2.73065e+01 1.96844e+00 -5.80467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80139e+04 -1.20019e+04 -7.77809e+04 2.08942e+04 -5.68867e+04 Temperature Pressure (bar) Constr. rmsd 3.22322e+02 4.83185e+01 1.84358e-04 DD step 925999 load imb.: force 42.6% Step Time Lambda 926000 18520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30794e+03 6.92393e+03 1.84312e+01 4.36089e+00 -5.77497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80101e+04 -1.20398e+04 -7.75449e+04 2.07222e+04 -5.68228e+04 Temperature Pressure (bar) Constr. rmsd 3.19667e+02 -2.47884e+01 1.93591e-04 DD step 926999 load imb.: force 36.0% Step Time Lambda 927000 18540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36544e+03 6.99296e+03 3.34152e+01 5.80110e+00 -5.79201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81176e+04 -1.20835e+04 -7.77236e+04 2.03585e+04 -5.73650e+04 Temperature Pressure (bar) Constr. rmsd 3.14058e+02 -7.71365e+01 1.91303e-04 DD step 927999 load imb.: force 35.7% Step Time Lambda 928000 18560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32475e+03 6.85177e+03 3.85134e+01 5.39306e+00 -5.79314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78230e+04 -1.19967e+04 -7.75307e+04 2.03281e+04 -5.72026e+04 Temperature Pressure (bar) Constr. rmsd 3.13588e+02 -1.63905e+01 1.83231e-04 DD step 928999 load imb.: force 37.7% Step Time Lambda 929000 18580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45189e+03 6.74283e+03 1.40039e+01 5.62463e+00 -5.76778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79700e+04 -1.20554e+04 -7.74890e+04 2.11612e+04 -5.63278e+04 Temperature Pressure (bar) Constr. rmsd 3.26440e+02 3.94872e+01 2.15701e-04 DD step 929999 load imb.: force 35.6% Step Time Lambda 930000 18600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25919e+03 7.05801e+03 2.05352e+01 1.54622e+00 -5.80754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81224e+04 -1.19967e+04 -7.78552e+04 2.11971e+04 -5.66581e+04 Temperature Pressure (bar) Constr. rmsd 3.26994e+02 2.32455e+01 2.05892e-04 DD step 930999 load imb.: force 41.4% Step Time Lambda 931000 18620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24488e+03 7.08699e+03 1.87381e+01 8.41502e-01 -5.79141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85280e+04 -1.20889e+04 -7.81795e+04 2.06081e+04 -5.75714e+04 Temperature Pressure (bar) Constr. rmsd 3.17908e+02 1.00282e+02 1.94312e-04 DD step 931999 load imb.: force 40.6% Step Time Lambda 932000 18640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35567e+03 6.97712e+03 1.96600e+01 6.34864e+00 -5.78200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81721e+04 -1.20348e+04 -7.76680e+04 2.09048e+04 -5.67632e+04 Temperature Pressure (bar) Constr. rmsd 3.22486e+02 1.88201e+01 2.09837e-04 DD step 932999 load imb.: force 37.7% Step Time Lambda 933000 18660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59178e+03 6.87452e+03 2.68731e+01 5.21266e+00 -5.80062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85131e+04 -1.22226e+04 -7.82435e+04 2.09263e+04 -5.73172e+04 Temperature Pressure (bar) Constr. rmsd 3.22816e+02 -5.34759e+01 1.97694e-04 DD step 933999 load imb.: force 39.9% Step Time Lambda 934000 18680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50254e+03 6.86677e+03 2.45904e+01 1.16906e+00 -5.83338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81960e+04 -1.20360e+04 -7.81708e+04 2.08734e+04 -5.72974e+04 Temperature Pressure (bar) Constr. rmsd 3.22001e+02 -2.74407e+01 1.96271e-04 DD step 934999 load imb.: force 39.1% Step Time Lambda 935000 18700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44726e+03 7.21424e+03 2.05613e+01 2.06272e+00 -5.76535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85916e+04 -1.22206e+04 -7.77816e+04 2.08636e+04 -5.69180e+04 Temperature Pressure (bar) Constr. rmsd 3.21850e+02 7.32035e+01 1.99766e-04 DD step 935999 load imb.: force 37.6% Step Time Lambda 936000 18720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36027e+03 6.80151e+03 1.83567e+01 1.94821e+00 -5.78513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78358e+04 -1.20633e+04 -7.75683e+04 2.03694e+04 -5.71989e+04 Temperature Pressure (bar) Constr. rmsd 3.14226e+02 -6.25742e+01 2.03655e-04 DD step 936999 load imb.: force 45.8% Step Time Lambda 937000 18740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11837e+03 6.94374e+03 1.52539e+01 2.77294e+00 -5.82835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83629e+04 -1.20106e+04 -7.85768e+04 2.08731e+04 -5.77037e+04 Temperature Pressure (bar) Constr. rmsd 3.21996e+02 -5.45404e+00 1.90223e-04 DD step 937999 load imb.: force 35.0% Step Time Lambda 938000 18760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41023e+03 6.86859e+03 3.24328e+01 3.86939e+00 -5.78397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79584e+04 -1.19850e+04 -7.74681e+04 2.06876e+04 -5.67805e+04 Temperature Pressure (bar) Constr. rmsd 3.19134e+02 4.73489e+00 1.98868e-04 DD step 938999 load imb.: force 36.9% Step Time Lambda 939000 18780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36540e+03 7.02201e+03 2.08593e+01 5.63488e+00 -5.85835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84611e+04 -1.21254e+04 -7.87562e+04 2.04258e+04 -5.83304e+04 Temperature Pressure (bar) Constr. rmsd 3.15097e+02 -5.97523e+01 1.94138e-04 DD step 939999 load imb.: force 41.0% Step Time Lambda 940000 18800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51864e+03 6.78018e+03 1.99515e+01 1.77584e+00 -5.78447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80696e+04 -1.20538e+04 -7.76476e+04 2.07507e+04 -5.68969e+04 Temperature Pressure (bar) Constr. rmsd 3.20107e+02 5.13250e+01 2.10378e-04 DD step 940999 load imb.: force 35.6% Step Time Lambda 941000 18820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55312e+03 7.01502e+03 2.75474e+01 3.50142e+00 -5.80569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83038e+04 -1.20948e+04 -7.78564e+04 2.07725e+04 -5.70838e+04 Temperature Pressure (bar) Constr. rmsd 3.20444e+02 6.21722e+01 2.00852e-04 DD step 941999 load imb.: force 39.2% Step Time Lambda 942000 18840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35469e+03 6.91392e+03 2.10901e+01 6.62518e-02 -5.81194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85734e+04 -1.21360e+04 -7.85389e+04 2.06827e+04 -5.78562e+04 Temperature Pressure (bar) Constr. rmsd 3.19059e+02 1.12350e+01 1.86555e-04 DD step 942999 load imb.: force 42.0% Step Time Lambda 943000 18860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.74041e+03 7.04602e+03 1.31899e+01 3.31560e+00 -5.83588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82118e+04 -1.22885e+04 -7.80562e+04 2.10922e+04 -5.69640e+04 Temperature Pressure (bar) Constr. rmsd 3.25376e+02 5.38405e+01 2.02504e-04 DD step 943999 load imb.: force 37.1% Step Time Lambda 944000 18880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48239e+03 6.96981e+03 9.57950e+00 2.68368e+00 -5.82858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83195e+04 -1.20250e+04 -7.81659e+04 2.05118e+04 -5.76540e+04 Temperature Pressure (bar) Constr. rmsd 3.16423e+02 -2.90938e+01 1.91990e-04 DD step 944999 load imb.: force 37.3% Step Time Lambda 945000 18900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60383e+03 6.98758e+03 1.57688e+01 4.14713e+00 -5.78473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79969e+04 -1.21670e+04 -7.73999e+04 2.10311e+04 -5.63688e+04 Temperature Pressure (bar) Constr. rmsd 3.24433e+02 2.42670e+01 2.07454e-04 DD step 945999 load imb.: force 46.1% Step Time Lambda 946000 18920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55927e+03 6.98598e+03 1.97728e+01 2.32317e+00 -5.83042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85118e+04 -1.21106e+04 -7.83593e+04 2.05944e+04 -5.77649e+04 Temperature Pressure (bar) Constr. rmsd 3.17697e+02 -3.06570e+01 1.82684e-04 DD step 946999 load imb.: force 42.1% Step Time Lambda 947000 18940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35454e+03 6.96823e+03 2.95597e+01 2.51615e+00 -5.77084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79930e+04 -1.20631e+04 -7.74096e+04 2.03852e+04 -5.70244e+04 Temperature Pressure (bar) Constr. rmsd 3.14469e+02 -8.76542e+01 1.96762e-04 DD step 947999 load imb.: force 39.5% Step Time Lambda 948000 18960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46208e+03 6.84939e+03 9.59179e+00 2.24238e+00 -5.78384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82150e+04 -1.21728e+04 -7.79029e+04 2.09123e+04 -5.69906e+04 Temperature Pressure (bar) Constr. rmsd 3.22601e+02 3.80457e+01 1.84629e-04 DD step 948999 load imb.: force 36.1% Step Time Lambda 949000 18980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45525e+03 7.01310e+03 1.94088e+01 5.80184e+00 -5.78851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81934e+04 -1.21184e+04 -7.77034e+04 2.08622e+04 -5.68412e+04 Temperature Pressure (bar) Constr. rmsd 3.21828e+02 -3.11110e+01 1.91753e-04 DD step 949999 load imb.: force 40.7% Step Time Lambda 950000 19000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48141e+03 6.85559e+03 1.33475e+01 3.18688e+00 -5.74240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80383e+04 -1.20902e+04 -7.71989e+04 2.04555e+04 -5.67434e+04 Temperature Pressure (bar) Constr. rmsd 3.15554e+02 -9.34083e+01 1.83008e-04 DD step 950999 load imb.: force 35.5% Step Time Lambda 951000 19020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17155e+03 6.76712e+03 3.78230e+01 4.19902e+00 -5.80542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83068e+04 -1.18608e+04 -7.82411e+04 2.08997e+04 -5.73414e+04 Temperature Pressure (bar) Constr. rmsd 3.22406e+02 -3.67119e+01 1.94666e-04 DD step 951999 load imb.: force 39.9% Step Time Lambda 952000 19040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53831e+03 6.83641e+03 2.65286e+01 2.22050e+00 -5.84736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77858e+04 -1.20891e+04 -7.79450e+04 2.06315e+04 -5.73135e+04 Temperature Pressure (bar) Constr. rmsd 3.18269e+02 -5.50207e+01 1.88725e-04 DD step 952999 load imb.: force 34.9% Step Time Lambda 953000 19060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61901e+03 6.88923e+03 1.80026e+01 2.37492e+00 -5.81311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82763e+04 -1.20810e+04 -7.79598e+04 2.06332e+04 -5.73266e+04 Temperature Pressure (bar) Constr. rmsd 3.18296e+02 -1.00356e+01 1.84384e-04 DD step 953999 load imb.: force 47.2% Step Time Lambda 954000 19080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27415e+03 7.11550e+03 1.15617e+01 2.22815e+00 -5.78130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.91239e+04 -1.22566e+04 -7.87900e+04 2.07803e+04 -5.80098e+04 Temperature Pressure (bar) Constr. rmsd 3.20564e+02 2.58252e+01 1.90601e-04 DD step 954999 load imb.: force 39.4% Step Time Lambda 955000 19100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31071e+03 7.01882e+03 9.99024e+00 5.41914e+00 -5.75666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80348e+04 -1.19490e+04 -7.72055e+04 2.10138e+04 -5.61917e+04 Temperature Pressure (bar) Constr. rmsd 3.24167e+02 -1.45965e+02 1.99040e-04 DD step 955999 load imb.: force 45.1% Step Time Lambda 956000 19120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27970e+03 7.04255e+03 5.04551e+00 3.03743e-01 -5.78238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82882e+04 -1.21130e+04 -7.78975e+04 2.11027e+04 -5.67948e+04 Temperature Pressure (bar) Constr. rmsd 3.25538e+02 -5.49231e+01 2.13114e-04 DD step 956999 load imb.: force 36.3% Step Time Lambda 957000 19140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36762e+03 7.01762e+03 2.56863e+01 9.27856e-01 -5.78244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80977e+04 -1.21592e+04 -7.76694e+04 2.08079e+04 -5.68616e+04 Temperature Pressure (bar) Constr. rmsd 3.20990e+02 6.09491e+01 1.93529e-04 DD step 957999 load imb.: force 42.9% Step Time Lambda 958000 19160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48019e+03 6.85781e+03 2.01147e+01 5.06639e+00 -5.80413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81927e+04 -1.19974e+04 -7.78682e+04 2.09246e+04 -5.69436e+04 Temperature Pressure (bar) Constr. rmsd 3.22791e+02 -1.99273e+01 2.02554e-04 DD step 958999 load imb.: force 41.8% Step Time Lambda 959000 19180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51243e+03 6.99917e+03 1.82342e+01 2.89783e+00 -5.77903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87705e+04 -1.22462e+04 -7.82743e+04 2.10346e+04 -5.72397e+04 Temperature Pressure (bar) Constr. rmsd 3.24487e+02 7.23457e+00 2.14729e-04 DD step 959999 load imb.: force 36.5% Step Time Lambda 960000 19200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38565e+03 7.02125e+03 1.30109e+01 9.09128e-01 -5.77580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84932e+04 -1.20001e+04 -7.78305e+04 2.08519e+04 -5.69786e+04 Temperature Pressure (bar) Constr. rmsd 3.21669e+02 1.42540e+01 1.96510e-04 DD step 960999 load imb.: force 39.2% Step Time Lambda 961000 19220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44433e+03 6.96129e+03 2.54726e+01 4.80973e+00 -5.78479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84152e+04 -1.20072e+04 -7.78345e+04 2.07707e+04 -5.70638e+04 Temperature Pressure (bar) Constr. rmsd 3.20417e+02 6.94887e+01 1.98861e-04 DD step 961999 load imb.: force 43.5% Step Time Lambda 962000 19240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32951e+03 7.02244e+03 1.57517e+01 7.69554e+00 -5.78748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83477e+04 -1.20512e+04 -7.78983e+04 2.05837e+04 -5.73146e+04 Temperature Pressure (bar) Constr. rmsd 3.17531e+02 6.47727e+01 1.90566e-04 DD step 962999 load imb.: force 40.4% Step Time Lambda 963000 19260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50021e+03 6.63756e+03 1.15638e+01 1.50881e+00 -5.81668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80180e+04 -1.19971e+04 -7.80311e+04 2.09612e+04 -5.70699e+04 Temperature Pressure (bar) Constr. rmsd 3.23355e+02 4.69479e+01 1.86226e-04 DD step 963999 load imb.: force 40.0% Step Time Lambda 964000 19280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48435e+03 7.10540e+03 1.56289e+01 1.46406e+00 -5.75817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85241e+04 -1.22292e+04 -7.77282e+04 2.10191e+04 -5.67091e+04 Temperature Pressure (bar) Constr. rmsd 3.24248e+02 -3.91302e+01 2.16008e-04 DD step 964999 load imb.: force 42.1% Step Time Lambda 965000 19300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41656e+03 7.03001e+03 1.57619e+01 5.73937e-01 -5.80841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84370e+04 -1.20156e+04 -7.80737e+04 2.08408e+04 -5.72329e+04 Temperature Pressure (bar) Constr. rmsd 3.21498e+02 -7.18430e+00 1.77301e-04 DD step 965999 load imb.: force 35.9% Step Time Lambda 966000 19320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40192e+03 7.02329e+03 2.35824e+01 3.54864e+00 -5.76104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84512e+04 -1.21388e+04 -7.77481e+04 2.05460e+04 -5.72022e+04 Temperature Pressure (bar) Constr. rmsd 3.16949e+02 -7.20835e+01 1.86756e-04 DD step 966999 load imb.: force 39.4% Step Time Lambda 967000 19340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49370e+03 7.02106e+03 1.77417e+01 3.98208e+00 -5.74715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81873e+04 -1.20698e+04 -7.71921e+04 2.11451e+04 -5.60469e+04 Temperature Pressure (bar) Constr. rmsd 3.26193e+02 3.11895e+01 2.04953e-04 DD step 967999 load imb.: force 37.2% Step Time Lambda 968000 19360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64758e+03 6.87092e+03 1.22260e+01 1.97605e+00 -5.79220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83071e+04 -1.21263e+04 -7.78227e+04 2.05898e+04 -5.72330e+04 Temperature Pressure (bar) Constr. rmsd 3.17625e+02 -4.52332e+00 1.81423e-04 DD step 968999 load imb.: force 39.3% Step Time Lambda 969000 19380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35169e+03 6.79481e+03 1.85973e+01 2.24237e+00 -5.79694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81373e+04 -1.19126e+04 -7.78519e+04 2.09262e+04 -5.69258e+04 Temperature Pressure (bar) Constr. rmsd 3.22815e+02 7.12553e+01 1.97381e-04 DD step 969999 load imb.: force 36.0% Step Time Lambda 970000 19400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44427e+03 6.86042e+03 1.20161e+01 2.30662e+00 -5.80222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77790e+04 -1.19477e+04 -7.74299e+04 2.06235e+04 -5.68064e+04 Temperature Pressure (bar) Constr. rmsd 3.18146e+02 -3.06040e+01 1.91412e-04 DD step 970999 load imb.: force 42.6% Step Time Lambda 971000 19420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22063e+03 6.91306e+03 2.36077e+01 3.01801e+00 -5.79107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85815e+04 -1.20002e+04 -7.83321e+04 2.06521e+04 -5.76800e+04 Temperature Pressure (bar) Constr. rmsd 3.18587e+02 3.41543e+01 1.82971e-04 Writing checkpoint, step 971130 at Fri Dec 19 17:47:52 2014 DD step 971999 load imb.: force 43.3% Step Time Lambda 972000 19440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44462e+03 6.87949e+03 2.05359e+01 1.77060e+00 -5.75332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83778e+04 -1.20310e+04 -7.75955e+04 2.10969e+04 -5.64987e+04 Temperature Pressure (bar) Constr. rmsd 3.25448e+02 1.04073e+02 1.89766e-04 DD step 972999 load imb.: force 38.6% Step Time Lambda 973000 19460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21720e+03 7.10233e+03 3.03164e+01 5.46210e+00 -5.73630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85429e+04 -1.20040e+04 -7.75546e+04 2.08004e+04 -5.67542e+04 Temperature Pressure (bar) Constr. rmsd 3.20874e+02 8.82566e+01 2.12760e-04 DD step 973999 load imb.: force 38.2% Step Time Lambda 974000 19480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34717e+03 6.81606e+03 1.87703e+01 5.50323e+00 -5.76313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82024e+04 -1.20388e+04 -7.76850e+04 2.10684e+04 -5.66166e+04 Temperature Pressure (bar) Constr. rmsd 3.25009e+02 1.41681e+02 1.97405e-04 DD step 974999 load imb.: force 36.6% Step Time Lambda 975000 19500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45865e+03 6.97150e+03 1.85150e+01 1.60246e+00 -5.77476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83186e+04 -1.21436e+04 -7.77596e+04 2.10107e+04 -5.67489e+04 Temperature Pressure (bar) Constr. rmsd 3.24118e+02 8.23854e+01 2.02871e-04 DD step 975999 load imb.: force 45.4% Step Time Lambda 976000 19520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44806e+03 6.82246e+03 2.21264e+01 4.68047e+00 -5.82531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82198e+04 -1.20869e+04 -7.82624e+04 2.04918e+04 -5.77705e+04 Temperature Pressure (bar) Constr. rmsd 3.16115e+02 -1.68988e+01 1.87057e-04 DD step 976999 load imb.: force 36.9% Step Time Lambda 977000 19540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33350e+03 6.95327e+03 2.10719e+01 3.21704e+00 -5.80708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78328e+04 -1.19975e+04 -7.75900e+04 2.04459e+04 -5.71441e+04 Temperature Pressure (bar) Constr. rmsd 3.15407e+02 -6.32703e+01 1.87328e-04 DD step 977999 load imb.: force 36.5% Step Time Lambda 978000 19560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30385e+03 6.83286e+03 1.43311e+01 4.52973e+00 -5.78344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79574e+04 -1.19572e+04 -7.75934e+04 2.09426e+04 -5.66508e+04 Temperature Pressure (bar) Constr. rmsd 3.23068e+02 -1.75370e+01 2.00192e-04 DD step 978999 load imb.: force 37.5% Step Time Lambda 979000 19580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36079e+03 6.89885e+03 1.09725e+01 2.79968e+00 -5.78156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81763e+04 -1.20801e+04 -7.77986e+04 2.10761e+04 -5.67225e+04 Temperature Pressure (bar) Constr. rmsd 3.25128e+02 1.07679e+02 1.84601e-04 DD step 979999 load imb.: force 41.0% Step Time Lambda 980000 19600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29376e+03 6.87165e+03 3.29269e+01 3.12351e+00 -5.78289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82374e+04 -1.20708e+04 -7.79356e+04 2.04721e+04 -5.74635e+04 Temperature Pressure (bar) Constr. rmsd 3.15810e+02 -9.32141e+01 2.20068e-04 DD step 980999 load imb.: force 38.1% Step Time Lambda 981000 19620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25293e+03 6.77327e+03 1.48220e+01 4.51327e+00 -5.75175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80592e+04 -1.19552e+04 -7.74865e+04 2.08843e+04 -5.66022e+04 Temperature Pressure (bar) Constr. rmsd 3.22168e+02 4.47261e+01 1.86271e-04 DD step 981999 load imb.: force 36.9% Step Time Lambda 982000 19640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31511e+03 6.82834e+03 2.63775e+01 2.97109e+00 -5.83260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79083e+04 -1.19508e+04 -7.80122e+04 2.06583e+04 -5.73540e+04 Temperature Pressure (bar) Constr. rmsd 3.18682e+02 -3.34492e+01 1.90642e-04 DD step 982999 load imb.: force 38.1% Step Time Lambda 983000 19660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42193e+03 6.94421e+03 2.39916e+01 2.73134e+00 -5.76998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82480e+04 -1.19997e+04 -7.75548e+04 2.04809e+04 -5.70739e+04 Temperature Pressure (bar) Constr. rmsd 3.15945e+02 -1.42356e+01 1.96881e-04 DD step 983999 load imb.: force 37.8% Step Time Lambda 984000 19680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45457e+03 6.82402e+03 9.99961e+00 4.78076e-01 -5.83219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81377e+04 -1.20075e+04 -7.81780e+04 2.06220e+04 -5.75560e+04 Temperature Pressure (bar) Constr. rmsd 3.18123e+02 9.74002e+00 1.88049e-04 DD step 984999 load imb.: force 42.6% Step Time Lambda 985000 19700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30662e+03 7.05485e+03 1.33248e+01 1.73782e+00 -5.78788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87524e+04 -1.20111e+04 -7.82657e+04 2.05292e+04 -5.77365e+04 Temperature Pressure (bar) Constr. rmsd 3.16691e+02 -1.15835e+02 1.94255e-04 DD step 985999 load imb.: force 36.9% Step Time Lambda 986000 19720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56270e+03 6.95652e+03 7.91960e+00 4.04189e+00 -5.78370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79621e+04 -1.20929e+04 -7.73609e+04 2.09417e+04 -5.64192e+04 Temperature Pressure (bar) Constr. rmsd 3.23054e+02 9.62999e+01 1.92219e-04 DD step 986999 load imb.: force 41.6% Step Time Lambda 987000 19740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50462e+03 6.87897e+03 1.98216e+01 4.52184e+00 -5.83996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81079e+04 -1.20211e+04 -7.81206e+04 2.09674e+04 -5.71532e+04 Temperature Pressure (bar) Constr. rmsd 3.23451e+02 -1.25276e+01 1.88439e-04 DD step 987999 load imb.: force 43.0% Step Time Lambda 988000 19760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53335e+03 6.99497e+03 2.23360e+01 5.01359e+00 -5.80894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85742e+04 -1.21682e+04 -7.82761e+04 2.05963e+04 -5.76798e+04 Temperature Pressure (bar) Constr. rmsd 3.17726e+02 6.73509e+01 2.01519e-04 DD step 988999 load imb.: force 39.9% Step Time Lambda 989000 19780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47206e+03 6.89894e+03 1.44301e+01 1.96655e+00 -5.76171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82593e+04 -1.20684e+04 -7.75574e+04 2.07963e+04 -5.67610e+04 Temperature Pressure (bar) Constr. rmsd 3.20812e+02 1.38218e+01 1.95116e-04 DD step 989999 load imb.: force 43.3% Step Time Lambda 990000 19800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44410e+03 6.81125e+03 1.46324e+01 3.31825e-01 -5.78506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82874e+04 -1.20963e+04 -7.79639e+04 2.00929e+04 -5.78710e+04 Temperature Pressure (bar) Constr. rmsd 3.09960e+02 -1.64293e+01 1.84500e-04 DD step 990999 load imb.: force 48.8% Step Time Lambda 991000 19820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42244e+03 6.80191e+03 6.16628e+00 1.80352e+00 -5.82257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79422e+04 -1.21249e+04 -7.80605e+04 2.07621e+04 -5.72984e+04 Temperature Pressure (bar) Constr. rmsd 3.20284e+02 9.27053e+01 1.87890e-04 DD step 991999 load imb.: force 39.1% Step Time Lambda 992000 19840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29746e+03 7.03253e+03 1.46962e+01 1.63035e+00 -5.79125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83999e+04 -1.20415e+04 -7.80076e+04 2.11263e+04 -5.68813e+04 Temperature Pressure (bar) Constr. rmsd 3.25902e+02 3.69971e+01 1.97483e-04 DD step 992999 load imb.: force 42.2% Step Time Lambda 993000 19860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44420e+03 6.99404e+03 1.21297e+01 2.63680e+00 -5.78857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83885e+04 -1.20692e+04 -7.78904e+04 2.08931e+04 -5.69973e+04 Temperature Pressure (bar) Constr. rmsd 3.22305e+02 9.75422e+01 1.90784e-04 DD step 993999 load imb.: force 39.8% Step Time Lambda 994000 19880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38691e+03 6.93709e+03 1.62858e+01 1.91777e+00 -5.82906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80616e+04 -1.20937e+04 -7.81037e+04 2.10984e+04 -5.70053e+04 Temperature Pressure (bar) Constr. rmsd 3.25472e+02 8.04432e+01 2.03332e-04 DD step 994999 load imb.: force 37.9% Step Time Lambda 995000 19900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42778e+03 6.97342e+03 1.37733e+01 6.61492e+00 -5.79574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82674e+04 -1.20594e+04 -7.78626e+04 2.12622e+04 -5.66004e+04 Temperature Pressure (bar) Constr. rmsd 3.27999e+02 2.07891e+01 2.03501e-04 DD step 995999 load imb.: force 41.0% Step Time Lambda 996000 19920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47649e+03 6.93916e+03 1.51882e+01 3.51164e+00 -5.78026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80045e+04 -1.22192e+04 -7.75919e+04 2.05984e+04 -5.69935e+04 Temperature Pressure (bar) Constr. rmsd 3.17758e+02 -8.87114e+01 1.73198e-04 DD step 996999 load imb.: force 35.7% Step Time Lambda 997000 19940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23058e+03 6.62408e+03 1.53762e+01 4.00714e+00 -5.79699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74862e+04 -1.18769e+04 -7.74590e+04 2.10458e+04 -5.64132e+04 Temperature Pressure (bar) Constr. rmsd 3.24660e+02 5.85049e+01 1.97439e-04 DD step 997999 load imb.: force 41.6% Step Time Lambda 998000 19960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35287e+03 6.87835e+03 2.87991e+01 1.82835e+00 -5.78020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80825e+04 -1.20053e+04 -7.76280e+04 2.08979e+04 -5.67301e+04 Temperature Pressure (bar) Constr. rmsd 3.22379e+02 -2.82979e+01 1.85827e-04 DD step 998999 load imb.: force 42.5% Step Time Lambda 999000 19980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40030e+03 7.06002e+03 2.25747e+01 4.28014e+00 -5.76814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85152e+04 -1.22299e+04 -7.79394e+04 2.06252e+04 -5.73142e+04 Temperature Pressure (bar) Constr. rmsd 3.18172e+02 -1.17292e+01 1.88371e-04 DD step 999999 load imb.: force 49.3% Step Time Lambda 1000000 20000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21683e+03 6.88536e+03 1.54527e+01 2.77919e+00 -5.77911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82083e+04 -1.19818e+04 -7.78608e+04 2.04907e+04 -5.73701e+04 Temperature Pressure (bar) Constr. rmsd 3.16097e+02 4.48038e+01 1.96112e-04 DD step 1000999 load imb.: force 34.2% Step Time Lambda 1001000 20020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45877e+03 6.97818e+03 1.78961e+01 4.89937e-01 -5.81927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84724e+04 -1.21315e+04 -7.83413e+04 2.07690e+04 -5.75722e+04 Temperature Pressure (bar) Constr. rmsd 3.20390e+02 1.25401e+02 2.00097e-04 DD step 1001999 load imb.: force 43.2% Step Time Lambda 1002000 20040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32522e+03 7.08325e+03 2.44034e+01 8.46024e-01 -5.80528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84097e+04 -1.20928e+04 -7.81216e+04 2.08548e+04 -5.72668e+04 Temperature Pressure (bar) Constr. rmsd 3.21714e+02 -2.76683e+01 1.90341e-04 DD step 1002999 load imb.: force 36.6% Step Time Lambda 1003000 20060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43936e+03 6.97797e+03 1.54327e+01 3.35230e+00 -5.77474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81728e+04 -1.22365e+04 -7.77206e+04 2.06860e+04 -5.70346e+04 Temperature Pressure (bar) Constr. rmsd 3.19110e+02 -1.40594e+01 2.04603e-04 DD step 1003999 load imb.: force 36.4% Step Time Lambda 1004000 20080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38343e+03 6.88556e+03 1.70617e+01 1.96004e+00 -5.79985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87446e+04 -1.20627e+04 -7.85178e+04 2.07548e+04 -5.77630e+04 Temperature Pressure (bar) Constr. rmsd 3.20171e+02 -1.70016e+01 1.84276e-04 DD step 1004999 load imb.: force 34.9% Step Time Lambda 1005000 20100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64845e+03 7.06195e+03 1.95765e+01 1.57529e+00 -5.80977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82480e+04 -1.22073e+04 -7.78215e+04 2.06479e+04 -5.71736e+04 Temperature Pressure (bar) Constr. rmsd 3.18522e+02 -8.27518e+01 1.99979e-04 DD step 1005999 load imb.: force 41.0% Step Time Lambda 1006000 20120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31065e+03 6.78909e+03 1.88812e+01 4.53470e+00 -5.83960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79753e+04 -1.20714e+04 -7.83195e+04 2.09516e+04 -5.73680e+04 Temperature Pressure (bar) Constr. rmsd 3.23206e+02 -1.35134e+01 2.02746e-04 DD step 1006999 load imb.: force 38.1% Step Time Lambda 1007000 20140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38245e+03 6.82574e+03 1.75332e+01 4.64562e+00 -5.81374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78711e+04 -1.21024e+04 -7.78805e+04 2.08821e+04 -5.69984e+04 Temperature Pressure (bar) Constr. rmsd 3.22135e+02 -1.37244e+01 1.94336e-04 DD step 1007999 load imb.: force 41.0% Step Time Lambda 1008000 20160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37713e+03 6.99711e+03 2.24901e+01 3.03357e+00 -5.81406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84963e+04 -1.21419e+04 -7.83790e+04 2.08302e+04 -5.75488e+04 Temperature Pressure (bar) Constr. rmsd 3.21334e+02 3.23964e+01 1.93028e-04 DD step 1008999 load imb.: force 41.3% Step Time Lambda 1009000 20180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40468e+03 6.89142e+03 1.73201e+01 1.48217e+00 -5.79212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83819e+04 -1.19869e+04 -7.79751e+04 2.09935e+04 -5.69816e+04 Temperature Pressure (bar) Constr. rmsd 3.23854e+02 -2.89045e+01 2.03894e-04 DD step 1009999 load imb.: force 48.0% Step Time Lambda 1010000 20200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34206e+03 6.84150e+03 3.42333e+01 4.23381e+00 -5.79441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83796e+04 -1.20520e+04 -7.81537e+04 2.02873e+04 -5.78664e+04 Temperature Pressure (bar) Constr. rmsd 3.12959e+02 -1.00047e+02 2.00902e-04 DD step 1010999 load imb.: force 44.0% Step Time Lambda 1011000 20220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22933e+03 6.81524e+03 2.56860e+01 3.47285e+00 -5.74988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81524e+04 -1.19588e+04 -7.75363e+04 2.10169e+04 -5.65194e+04 Temperature Pressure (bar) Constr. rmsd 3.24215e+02 -3.29955e+01 1.88727e-04 DD step 1011999 load imb.: force 37.1% Step Time Lambda 1012000 20240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40461e+03 6.97953e+03 1.19076e+01 2.74138e+00 -5.81530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80762e+04 -1.19888e+04 -7.78193e+04 2.04422e+04 -5.73771e+04 Temperature Pressure (bar) Constr. rmsd 3.15348e+02 -8.66083e+01 1.82882e-04 DD step 1012999 load imb.: force 44.3% Step Time Lambda 1013000 20260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28424e+03 7.11234e+03 1.01583e+01 2.25272e+00 -5.77913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86897e+04 -1.20576e+04 -7.81296e+04 2.05386e+04 -5.75910e+04 Temperature Pressure (bar) Constr. rmsd 3.16836e+02 9.01442e+01 1.84051e-04 DD step 1013999 load imb.: force 45.7% Step Time Lambda 1014000 20280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33717e+03 7.03698e+03 2.76684e+01 1.06337e+00 -5.77003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83153e+04 -1.20603e+04 -7.76731e+04 2.06154e+04 -5.70576e+04 Temperature Pressure (bar) Constr. rmsd 3.18021e+02 -8.59079e-01 1.81693e-04 DD step 1014999 load imb.: force 37.5% Step Time Lambda 1015000 20300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47498e+03 6.90506e+03 1.63627e+01 1.82779e+00 -5.78750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83164e+04 -1.21343e+04 -7.79274e+04 2.08485e+04 -5.70790e+04 Temperature Pressure (bar) Constr. rmsd 3.21616e+02 7.20780e+00 1.93292e-04 DD step 1015999 load imb.: force 39.7% Step Time Lambda 1016000 20320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41339e+03 6.89531e+03 1.55837e+01 3.63733e+00 -5.77819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80186e+04 -1.20709e+04 -7.75435e+04 2.06357e+04 -5.69078e+04 Temperature Pressure (bar) Constr. rmsd 3.18334e+02 -1.14380e+01 1.91640e-04 DD step 1016999 load imb.: force 41.8% Step Time Lambda 1017000 20340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33353e+03 6.87712e+03 1.91982e+01 3.53417e+00 -5.77394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81320e+04 -1.20413e+04 -7.76793e+04 2.05695e+04 -5.71098e+04 Temperature Pressure (bar) Constr. rmsd 3.17313e+02 -5.15706e+01 1.84441e-04 DD step 1017999 load imb.: force 40.7% Step Time Lambda 1018000 20360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43780e+03 6.93817e+03 2.94420e+01 1.98958e+00 -5.84144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86590e+04 -1.20682e+04 -7.87342e+04 2.08745e+04 -5.78597e+04 Temperature Pressure (bar) Constr. rmsd 3.22017e+02 6.43308e+00 2.03763e-04 DD step 1018999 load imb.: force 34.8% Step Time Lambda 1019000 20380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30828e+03 7.00366e+03 2.45667e+01 2.51389e+00 -5.78697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82206e+04 -1.21147e+04 -7.78660e+04 2.06242e+04 -5.72418e+04 Temperature Pressure (bar) Constr. rmsd 3.18157e+02 -2.37394e+01 1.80455e-04 DD step 1019999 load imb.: force 34.9% Step Time Lambda 1020000 20400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49857e+03 6.89709e+03 1.92704e+01 3.47548e+00 -5.77921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83474e+04 -1.19609e+04 -7.76820e+04 2.06170e+04 -5.70651e+04 Temperature Pressure (bar) Constr. rmsd 3.18045e+02 2.80292e-01 2.12918e-04 DD step 1020999 load imb.: force 39.6% Step Time Lambda 1021000 20420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44227e+03 6.83315e+03 1.98693e+01 7.74854e+00 -5.75984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77799e+04 -1.19194e+04 -7.69946e+04 2.06362e+04 -5.63585e+04 Temperature Pressure (bar) Constr. rmsd 3.18341e+02 7.83600e+01 2.09471e-04 DD step 1021999 load imb.: force 38.6% Step Time Lambda 1022000 20440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41518e+03 7.04331e+03 1.84790e+01 3.61493e+00 -5.76861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84569e+04 -1.20847e+04 -7.77472e+04 2.07777e+04 -5.69695e+04 Temperature Pressure (bar) Constr. rmsd 3.20525e+02 6.53465e+01 2.02740e-04 DD step 1022999 load imb.: force 40.7% Step Time Lambda 1023000 20460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36031e+03 6.90471e+03 3.06375e+01 4.26224e+00 -5.80947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82041e+04 -1.20846e+04 -7.80835e+04 2.09015e+04 -5.71820e+04 Temperature Pressure (bar) Constr. rmsd 3.22434e+02 -7.00229e+01 1.92782e-04 DD step 1023999 load imb.: force 43.1% Step Time Lambda 1024000 20480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34976e+03 6.98544e+03 3.75864e+01 2.95579e+00 -5.76984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83043e+04 -1.20308e+04 -7.76578e+04 2.05859e+04 -5.70718e+04 Temperature Pressure (bar) Constr. rmsd 3.17566e+02 -3.55883e+00 1.92787e-04 DD step 1024999 load imb.: force 46.3% Step Time Lambda 1025000 20500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41004e+03 6.93793e+03 2.68473e+01 1.85418e+00 -5.78825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81002e+04 -1.20741e+04 -7.76801e+04 2.04850e+04 -5.71952e+04 Temperature Pressure (bar) Constr. rmsd 3.16008e+02 -4.83397e+01 1.88183e-04 DD step 1025999 load imb.: force 39.2% Step Time Lambda 1026000 20520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44403e+03 6.94020e+03 2.21385e+01 2.41123e+00 -5.76891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84086e+04 -1.20423e+04 -7.77312e+04 2.03776e+04 -5.73536e+04 Temperature Pressure (bar) Constr. rmsd 3.14352e+02 5.24649e+01 2.03544e-04 DD step 1026999 load imb.: force 40.2% Step Time Lambda 1027000 20540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54212e+03 7.09882e+03 1.60130e+01 1.10668e+00 -5.79128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78340e+04 -1.21349e+04 -7.72237e+04 2.05653e+04 -5.66584e+04 Temperature Pressure (bar) Constr. rmsd 3.17248e+02 7.09356e-01 1.78843e-04 DD step 1027999 load imb.: force 46.4% Step Time Lambda 1028000 20560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32207e+03 6.81984e+03 1.74490e+01 1.80696e+00 -5.85615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83749e+04 -1.22523e+04 -7.90275e+04 2.08999e+04 -5.81276e+04 Temperature Pressure (bar) Constr. rmsd 3.22410e+02 6.03646e+01 1.93560e-04 DD step 1028999 load imb.: force 37.9% Step Time Lambda 1029000 20580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42039e+03 6.89429e+03 1.67514e+01 2.31050e+00 -5.71965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82156e+04 -1.21555e+04 -7.72339e+04 2.05198e+04 -5.67141e+04 Temperature Pressure (bar) Constr. rmsd 3.16545e+02 -2.85487e+01 1.93788e-04 DD step 1029999 load imb.: force 38.2% Step Time Lambda 1030000 20600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32279e+03 7.03488e+03 2.59413e+01 2.91443e+00 -5.81894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85667e+04 -1.20229e+04 -7.83925e+04 2.09712e+04 -5.74214e+04 Temperature Pressure (bar) Constr. rmsd 3.23509e+02 4.52257e+01 2.08743e-04 DD step 1030999 load imb.: force 40.1% Step Time Lambda 1031000 20620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41636e+03 6.83481e+03 2.44826e+01 8.49386e-01 -5.87340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80050e+04 -1.20729e+04 -7.85354e+04 2.06687e+04 -5.78667e+04 Temperature Pressure (bar) Constr. rmsd 3.18843e+02 -1.03768e+01 1.89414e-04 DD step 1031999 load imb.: force 39.0% Step Time Lambda 1032000 20640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54749e+03 6.78703e+03 2.22504e+01 1.78875e+00 -5.80560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82241e+04 -1.20495e+04 -7.79710e+04 2.05279e+04 -5.74431e+04 Temperature Pressure (bar) Constr. rmsd 3.16671e+02 -2.19848e+01 1.78141e-04 DD step 1032999 load imb.: force 40.3% Step Time Lambda 1033000 20660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21275e+03 6.98498e+03 1.30248e+01 1.63664e+00 -5.77751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83183e+04 -1.18119e+04 -7.76929e+04 2.10918e+04 -5.66011e+04 Temperature Pressure (bar) Constr. rmsd 3.25370e+02 -5.73681e+01 1.93688e-04 DD step 1033999 load imb.: force 41.3% Step Time Lambda 1034000 20680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36552e+03 7.00609e+03 1.88030e+01 1.33937e+00 -5.69253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81426e+04 -1.20213e+04 -7.66974e+04 2.11915e+04 -5.55060e+04 Temperature Pressure (bar) Constr. rmsd 3.26907e+02 1.72989e+02 2.14465e-04 DD step 1034999 load imb.: force 45.3% Step Time Lambda 1035000 20700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45640e+03 6.93767e+03 1.21226e+01 1.43932e+00 -5.83984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78256e+04 -1.19736e+04 -7.77900e+04 2.08918e+04 -5.68981e+04 Temperature Pressure (bar) Constr. rmsd 3.22285e+02 1.39952e+02 1.89262e-04 DD step 1035999 load imb.: force 46.9% Step Time Lambda 1036000 20720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45298e+03 6.85491e+03 2.22255e+01 2.54290e+00 -5.82568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83819e+04 -1.21369e+04 -7.84430e+04 2.07479e+04 -5.76951e+04 Temperature Pressure (bar) Constr. rmsd 3.20065e+02 7.48213e+01 2.17997e-04 DD step 1036999 load imb.: force 38.2% Step Time Lambda 1037000 20740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57412e+03 6.95786e+03 1.48097e+01 2.47441e+00 -5.77350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81349e+04 -1.20388e+04 -7.73595e+04 2.05311e+04 -5.68284e+04 Temperature Pressure (bar) Constr. rmsd 3.16720e+02 -2.65008e+01 2.01819e-04 DD step 1037999 load imb.: force 40.9% Step Time Lambda 1038000 20760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51112e+03 7.04846e+03 1.68315e+01 3.44923e+00 -5.83920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83400e+04 -1.21540e+04 -7.83061e+04 2.09014e+04 -5.74047e+04 Temperature Pressure (bar) Constr. rmsd 3.22433e+02 2.08592e+01 2.02515e-04 DD step 1038999 load imb.: force 43.2% Step Time Lambda 1039000 20780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47645e+03 6.83923e+03 1.59274e+01 1.21811e+00 -5.77778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81091e+04 -1.20714e+04 -7.76254e+04 2.08653e+04 -5.67601e+04 Temperature Pressure (bar) Constr. rmsd 3.21877e+02 -1.35746e+02 1.98750e-04 DD step 1039999 load imb.: force 41.2% Step Time Lambda 1040000 20800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46174e+03 7.04674e+03 2.13577e+01 3.00348e+00 -5.81775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84825e+04 -1.20808e+04 -7.82079e+04 2.09730e+04 -5.72349e+04 Temperature Pressure (bar) Constr. rmsd 3.23537e+02 -9.24771e+01 2.05016e-04 DD step 1040999 load imb.: force 45.6% Step Time Lambda 1041000 20820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22164e+03 6.85117e+03 1.82606e+01 1.34665e+00 -5.77241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79744e+04 -1.19304e+04 -7.75365e+04 2.09447e+04 -5.65918e+04 Temperature Pressure (bar) Constr. rmsd 3.23100e+02 -4.37367e+00 2.03952e-04 DD step 1041999 load imb.: force 43.7% Step Time Lambda 1042000 20840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26220e+03 6.98881e+03 1.92096e+01 4.74398e+00 -5.77724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82136e+04 -1.20355e+04 -7.77465e+04 2.04335e+04 -5.73130e+04 Temperature Pressure (bar) Constr. rmsd 3.15214e+02 5.17608e+01 1.91477e-04 DD step 1042999 load imb.: force 46.2% Step Time Lambda 1043000 20860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24908e+03 7.12083e+03 2.20191e+01 1.38897e+00 -5.76494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81262e+04 -1.19910e+04 -7.73732e+04 2.08866e+04 -5.64866e+04 Temperature Pressure (bar) Constr. rmsd 3.22205e+02 1.86385e+01 2.01375e-04 DD step 1043999 load imb.: force 39.3% Step Time Lambda 1044000 20880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41034e+03 6.99164e+03 7.16178e+00 2.08750e+00 -5.74434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82623e+04 -1.21630e+04 -7.74575e+04 2.06825e+04 -5.67750e+04 Temperature Pressure (bar) Constr. rmsd 3.19056e+02 -7.85868e+01 1.89500e-04 DD step 1044999 load imb.: force 36.9% Step Time Lambda 1045000 20900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55401e+03 6.82661e+03 2.06341e+01 9.65250e-01 -5.79087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81580e+04 -1.21394e+04 -7.78039e+04 2.09552e+04 -5.68487e+04 Temperature Pressure (bar) Constr. rmsd 3.23262e+02 -1.24838e+01 1.90495e-04 DD step 1045999 load imb.: force 40.3% Step Time Lambda 1046000 20920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41340e+03 6.94556e+03 1.73376e+01 3.17623e+00 -5.81303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81841e+04 -1.21700e+04 -7.81049e+04 2.09785e+04 -5.71264e+04 Temperature Pressure (bar) Constr. rmsd 3.23621e+02 8.69024e+01 2.18536e-04 DD step 1046999 load imb.: force 39.0% Step Time Lambda 1047000 20940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38797e+03 6.88249e+03 2.63896e+01 2.52992e+00 -5.76512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82939e+04 -1.21673e+04 -7.78130e+04 2.08765e+04 -5.69364e+04 Temperature Pressure (bar) Constr. rmsd 3.22049e+02 -1.97164e+00 1.96725e-04 DD step 1047999 load imb.: force 40.4% Step Time Lambda 1048000 20960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47733e+03 6.84702e+03 1.59970e+01 4.70080e+00 -5.78929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84798e+04 -1.20949e+04 -7.81226e+04 2.09007e+04 -5.72220e+04 Temperature Pressure (bar) Constr. rmsd 3.22421e+02 4.57196e+01 1.90205e-04 DD step 1048999 load imb.: force 41.7% Step Time Lambda 1049000 20980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27211e+03 6.76258e+03 2.59185e+01 5.61977e+00 -5.77436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78371e+04 -1.18812e+04 -7.73956e+04 2.06042e+04 -5.67914e+04 Temperature Pressure (bar) Constr. rmsd 3.17847e+02 1.68859e+02 1.77957e-04 DD step 1049999 load imb.: force 42.0% Step Time Lambda 1050000 21000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45964e+03 6.91079e+03 1.34862e+01 2.72772e+00 -5.77975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80841e+04 -1.20362e+04 -7.75311e+04 2.07102e+04 -5.68209e+04 Temperature Pressure (bar) Constr. rmsd 3.19483e+02 -2.64069e+01 2.02932e-04 DD step 1050999 load imb.: force 38.9% Step Time Lambda 1051000 21020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51033e+03 7.08425e+03 1.75536e+01 3.81259e+00 -5.79314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84586e+04 -1.22521e+04 -7.80262e+04 2.07500e+04 -5.72762e+04 Temperature Pressure (bar) Constr. rmsd 3.20097e+02 -3.15500e+01 2.03689e-04 DD step 1051999 load imb.: force 37.8% Step Time Lambda 1052000 21040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44812e+03 6.91019e+03 2.26182e+01 4.84079e+00 -5.78231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85665e+04 -1.21905e+04 -7.81944e+04 2.10642e+04 -5.71302e+04 Temperature Pressure (bar) Constr. rmsd 3.24944e+02 1.79223e+01 2.06662e-04 DD step 1052999 load imb.: force 39.2% Step Time Lambda 1053000 21060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46954e+03 6.91566e+03 1.89375e+01 2.09050e+00 -5.80494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79248e+04 -1.19482e+04 -7.75161e+04 2.08737e+04 -5.66425e+04 Temperature Pressure (bar) Constr. rmsd 3.22005e+02 -1.28533e+02 2.06112e-04 DD step 1053999 load imb.: force 35.8% Step Time Lambda 1054000 21080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39930e+03 7.05803e+03 2.63114e+01 1.60682e+00 -5.81300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82881e+04 -1.20772e+04 -7.80100e+04 2.08153e+04 -5.71947e+04 Temperature Pressure (bar) Constr. rmsd 3.21105e+02 -4.25972e+01 2.04716e-04 DD step 1054999 load imb.: force 36.0% Step Time Lambda 1055000 21100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38610e+03 6.69784e+03 1.14074e+01 6.49625e+00 -5.79039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80837e+04 -1.19263e+04 -7.78121e+04 2.07924e+04 -5.70197e+04 Temperature Pressure (bar) Constr. rmsd 3.20752e+02 4.54730e+00 1.96690e-04 DD step 1055999 load imb.: force 39.0% Step Time Lambda 1056000 21120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47389e+03 6.84749e+03 4.00959e+01 1.93274e+00 -5.75947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85810e+04 -1.21837e+04 -7.79960e+04 2.06087e+04 -5.73873e+04 Temperature Pressure (bar) Constr. rmsd 3.17918e+02 1.31063e+02 1.86893e-04 DD step 1056999 load imb.: force 42.0% Step Time Lambda 1057000 21140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27785e+03 7.01925e+03 1.49252e+01 3.80075e+00 -5.84178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84294e+04 -1.21737e+04 -7.87051e+04 2.10149e+04 -5.76901e+04 Temperature Pressure (bar) Constr. rmsd 3.24184e+02 4.58619e+01 1.93523e-04 DD step 1057999 load imb.: force 38.7% Step Time Lambda 1058000 21160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40459e+03 6.99338e+03 2.15593e+01 3.62750e+00 -5.81341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87710e+04 -1.19894e+04 -7.84713e+04 2.06501e+04 -5.78212e+04 Temperature Pressure (bar) Constr. rmsd 3.18555e+02 5.83344e+01 2.01303e-04 DD step 1058999 load imb.: force 38.6% Step Time Lambda 1059000 21180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31596e+03 6.76099e+03 1.83396e+01 2.67585e+00 -5.83159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78989e+04 -1.19054e+04 -7.80223e+04 2.05114e+04 -5.75109e+04 Temperature Pressure (bar) Constr. rmsd 3.16416e+02 -6.52831e+01 1.82965e-04 DD step 1059999 load imb.: force 40.1% Step Time Lambda 1060000 21200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53769e+03 6.86694e+03 1.82902e+01 4.06315e+00 -5.79830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82512e+04 -1.20516e+04 -7.78588e+04 2.11032e+04 -5.67556e+04 Temperature Pressure (bar) Constr. rmsd 3.25545e+02 7.60191e+01 1.82287e-04 DD step 1060999 load imb.: force 42.8% Step Time Lambda 1061000 21220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38978e+03 6.83086e+03 1.63655e+01 2.39137e+00 -5.76954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85544e+04 -1.20652e+04 -7.80757e+04 2.06860e+04 -5.73897e+04 Temperature Pressure (bar) Constr. rmsd 3.19110e+02 4.48992e+01 1.84305e-04 DD step 1061999 load imb.: force 36.6% Step Time Lambda 1062000 21240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41116e+03 7.05239e+03 2.65816e+01 1.08104e+00 -5.77575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82874e+04 -1.20485e+04 -7.76023e+04 2.13178e+04 -5.62845e+04 Temperature Pressure (bar) Constr. rmsd 3.28856e+02 5.64321e+01 2.37696e-04 DD step 1062999 load imb.: force 37.0% Step Time Lambda 1063000 21260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25937e+03 6.87717e+03 1.48639e+01 4.96036e-01 -5.74478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81626e+04 -1.19648e+04 -7.74232e+04 2.05217e+04 -5.69016e+04 Temperature Pressure (bar) Constr. rmsd 3.16575e+02 1.74447e+01 2.09703e-04 DD step 1063999 load imb.: force 44.2% Step Time Lambda 1064000 21280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16764e+03 6.92656e+03 3.66377e+01 6.26204e+00 -5.78216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82343e+04 -1.20434e+04 -7.79622e+04 2.06529e+04 -5.73093e+04 Temperature Pressure (bar) Constr. rmsd 3.18600e+02 1.90122e+01 2.00257e-04 DD step 1064999 load imb.: force 37.5% Step Time Lambda 1065000 21300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38491e+03 6.90340e+03 1.88476e+01 1.45998e+00 -5.79707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79197e+04 -1.20349e+04 -7.76166e+04 2.04738e+04 -5.71428e+04 Temperature Pressure (bar) Constr. rmsd 3.15837e+02 -1.76557e+01 1.97689e-04 DD step 1065999 load imb.: force 40.0% Step Time Lambda 1066000 21320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38176e+03 6.91718e+03 2.32082e+01 4.51882e+00 -5.74022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83163e+04 -1.19982e+04 -7.73899e+04 2.04630e+04 -5.69269e+04 Temperature Pressure (bar) Constr. rmsd 3.15670e+02 1.37705e+01 1.88343e-04 DD step 1066999 load imb.: force 37.5% Step Time Lambda 1067000 21340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50023e+03 6.99553e+03 2.98896e+01 1.22219e-01 -5.80042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78955e+04 -1.20050e+04 -7.73789e+04 2.10455e+04 -5.63334e+04 Temperature Pressure (bar) Constr. rmsd 3.24656e+02 4.25204e+00 1.94392e-04 DD step 1067999 load imb.: force 37.0% Step Time Lambda 1068000 21360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39376e+03 7.06826e+03 1.13507e+01 4.31934e+00 -5.81500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84707e+04 -1.21260e+04 -7.82689e+04 2.09112e+04 -5.73578e+04 Temperature Pressure (bar) Constr. rmsd 3.22583e+02 -2.85139e+01 2.06101e-04 DD step 1068999 load imb.: force 39.4% Step Time Lambda 1069000 21380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37262e+03 7.15543e+03 3.76269e+01 6.85325e+00 -5.78349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87760e+04 -1.21469e+04 -7.81854e+04 2.09844e+04 -5.72010e+04 Temperature Pressure (bar) Constr. rmsd 3.23713e+02 1.00746e+02 1.99859e-04 DD step 1069999 load imb.: force 42.1% Step Time Lambda 1070000 21400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39567e+03 7.02411e+03 1.44942e+01 5.62488e-01 -5.74415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84682e+04 -1.20315e+04 -7.75064e+04 2.05455e+04 -5.69608e+04 Temperature Pressure (bar) Constr. rmsd 3.16943e+02 5.83143e+01 1.91668e-04 DD step 1070999 load imb.: force 42.6% Step Time Lambda 1071000 21420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39856e+03 6.89798e+03 1.99984e+01 2.05737e+00 -5.80624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83313e+04 -1.20369e+04 -7.81120e+04 2.06247e+04 -5.74873e+04 Temperature Pressure (bar) Constr. rmsd 3.18164e+02 1.70032e+01 1.99381e-04 DD step 1071999 load imb.: force 45.0% Step Time Lambda 1072000 21440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28691e+03 6.95438e+03 1.58547e+01 3.39534e+00 -5.77236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81265e+04 -1.19773e+04 -7.75669e+04 2.08780e+04 -5.66888e+04 Temperature Pressure (bar) Constr. rmsd 3.22072e+02 -9.34314e+00 1.97592e-04 DD step 1072999 load imb.: force 40.9% Step Time Lambda 1073000 21460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49211e+03 7.00284e+03 1.24301e+01 1.18088e+00 -5.81067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81357e+04 -1.21472e+04 -7.78811e+04 2.01565e+04 -5.77246e+04 Temperature Pressure (bar) Constr. rmsd 3.10941e+02 -1.33607e+01 1.85344e-04 DD step 1073999 load imb.: force 40.5% Step Time Lambda 1074000 21480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31778e+03 6.82387e+03 1.72537e+01 2.31128e+00 -5.76943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82873e+04 -1.21213e+04 -7.79417e+04 2.05926e+04 -5.73491e+04 Temperature Pressure (bar) Constr. rmsd 3.17669e+02 1.72715e+01 1.87989e-04 DD step 1074999 load imb.: force 42.6% Step Time Lambda 1075000 21500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20832e+03 7.00836e+03 7.53626e+00 1.71599e+00 -5.80156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80885e+04 -1.19125e+04 -7.77906e+04 2.03432e+04 -5.74474e+04 Temperature Pressure (bar) Constr. rmsd 3.13821e+02 1.09057e+02 1.99089e-04 DD step 1075999 load imb.: force 51.6% Step Time Lambda 1076000 21520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54558e+03 6.89835e+03 1.41952e+01 9.85402e-01 -5.78067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85403e+04 -1.21561e+04 -7.80441e+04 2.02810e+04 -5.77631e+04 Temperature Pressure (bar) Constr. rmsd 3.12861e+02 -2.78230e+01 1.75443e-04 DD step 1076999 load imb.: force 35.0% Step Time Lambda 1077000 21540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29365e+03 6.83840e+03 2.33091e+01 1.15694e+00 -5.80212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78312e+04 -1.20717e+04 -7.77676e+04 2.09165e+04 -5.68512e+04 Temperature Pressure (bar) Constr. rmsd 3.22665e+02 3.39569e+01 1.92182e-04 DD step 1077999 load imb.: force 33.5% Step Time Lambda 1078000 21560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37662e+03 6.94112e+03 9.18481e+00 1.74546e+00 -5.80725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76961e+04 -1.19471e+04 -7.73870e+04 2.11559e+04 -5.62311e+04 Temperature Pressure (bar) Constr. rmsd 3.26359e+02 -1.25448e+02 1.94828e-04 DD step 1078999 load imb.: force 43.2% Step Time Lambda 1079000 21580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43496e+03 7.07195e+03 1.57377e+01 1.40425e+00 -5.79495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81442e+04 -1.21128e+04 -7.76824e+04 2.07844e+04 -5.68980e+04 Temperature Pressure (bar) Constr. rmsd 3.20627e+02 5.11593e+01 1.95786e-04 DD step 1079999 load imb.: force 40.9% Step Time Lambda 1080000 21600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42970e+03 6.90932e+03 1.18440e+01 3.18913e+00 -5.77904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81048e+04 -1.20741e+04 -7.76152e+04 2.13038e+04 -5.63115e+04 Temperature Pressure (bar) Constr. rmsd 3.28640e+02 8.98335e+01 1.89019e-04 DD step 1080999 load imb.: force 42.9% Step Time Lambda 1081000 21620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49096e+03 7.04085e+03 1.88440e+01 1.41887e+00 -5.79196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83105e+04 -1.21843e+04 -7.78622e+04 2.09297e+04 -5.69326e+04 Temperature Pressure (bar) Constr. rmsd 3.22869e+02 1.45106e+01 1.93778e-04 DD step 1081999 load imb.: force 34.9% Step Time Lambda 1082000 21640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48879e+03 6.76696e+03 2.14300e+01 3.43634e+00 -5.79289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84471e+04 -1.21389e+04 -7.82342e+04 2.09529e+04 -5.72813e+04 Temperature Pressure (bar) Constr. rmsd 3.23228e+02 9.44153e+01 2.10360e-04 DD step 1082999 load imb.: force 40.5% Step Time Lambda 1083000 21660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33684e+03 6.89282e+03 2.78049e+01 6.00288e+00 -5.81869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78998e+04 -1.19895e+04 -7.78127e+04 2.08092e+04 -5.70035e+04 Temperature Pressure (bar) Constr. rmsd 3.21011e+02 1.05298e+01 1.95465e-04 DD step 1083999 load imb.: force 42.9% Step Time Lambda 1084000 21680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30701e+03 6.92672e+03 1.86906e+01 9.55974e-01 -5.80589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85528e+04 -1.20523e+04 -7.84106e+04 2.05899e+04 -5.78207e+04 Temperature Pressure (bar) Constr. rmsd 3.17627e+02 -2.63440e-01 1.84337e-04 DD step 1084999 load imb.: force 44.1% Step Time Lambda 1085000 21700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63473e+03 6.87365e+03 2.03412e+01 2.25973e+00 -5.76553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79350e+04 -1.22208e+04 -7.72802e+04 2.06179e+04 -5.66623e+04 Temperature Pressure (bar) Constr. rmsd 3.18059e+02 6.17022e+01 1.76723e-04 DD step 1085999 load imb.: force 47.9% Step Time Lambda 1086000 21720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54133e+03 6.89660e+03 1.87869e+01 2.21877e+00 -5.81455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82909e+04 -1.20714e+04 -7.80488e+04 2.06090e+04 -5.74398e+04 Temperature Pressure (bar) Constr. rmsd 3.17922e+02 8.48489e+01 1.81237e-04 DD step 1086999 load imb.: force 44.4% Step Time Lambda 1087000 21740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46889e+03 6.94775e+03 1.26718e+01 4.48621e+00 -5.80788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82876e+04 -1.22448e+04 -7.81773e+04 2.06953e+04 -5.74820e+04 Temperature Pressure (bar) Constr. rmsd 3.19253e+02 -7.56612e+01 1.83808e-04 DD step 1087999 load imb.: force 42.0% Step Time Lambda 1088000 21760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60941e+03 6.93344e+03 2.22555e+01 2.95094e+00 -5.83296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80696e+04 -1.20735e+04 -7.79045e+04 2.08228e+04 -5.70817e+04 Temperature Pressure (bar) Constr. rmsd 3.21221e+02 -6.67431e+01 2.12375e-04 DD step 1088999 load imb.: force 39.5% Step Time Lambda 1089000 21780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44087e+03 6.84906e+03 2.33067e+01 2.46246e+00 -5.82891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76994e+04 -1.20468e+04 -7.77196e+04 2.07548e+04 -5.69649e+04 Temperature Pressure (bar) Constr. rmsd 3.20171e+02 5.29937e+01 2.05163e-04 DD step 1089999 load imb.: force 46.3% Step Time Lambda 1090000 21800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41575e+03 6.89359e+03 3.14530e+01 1.84370e+00 -5.76781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83630e+04 -1.20939e+04 -7.77924e+04 2.04246e+04 -5.73678e+04 Temperature Pressure (bar) Constr. rmsd 3.15077e+02 -9.22647e+01 1.86534e-04 DD step 1090999 load imb.: force 41.4% Step Time Lambda 1091000 21820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48518e+03 6.93735e+03 9.47425e+00 4.12201e+00 -5.80058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80694e+04 -1.21172e+04 -7.77563e+04 2.09941e+04 -5.67622e+04 Temperature Pressure (bar) Constr. rmsd 3.23863e+02 8.21221e+01 2.01520e-04 DD step 1091999 load imb.: force 47.7% Step Time Lambda 1092000 21840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14708e+03 6.94186e+03 2.23462e+01 2.87508e+00 -5.76070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82259e+04 -1.20689e+04 -7.77876e+04 2.10143e+04 -5.67733e+04 Temperature Pressure (bar) Constr. rmsd 3.24174e+02 -8.60932e+00 1.91645e-04 DD step 1092999 load imb.: force 38.8% Step Time Lambda 1093000 21860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37971e+03 7.02837e+03 1.49452e+01 5.61372e+00 -5.76126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76897e+04 -1.20793e+04 -7.69530e+04 2.09656e+04 -5.59873e+04 Temperature Pressure (bar) Constr. rmsd 3.23423e+02 -1.56611e+02 2.05707e-04 DD step 1093999 load imb.: force 39.7% Step Time Lambda 1094000 21880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47773e+03 6.89297e+03 1.35138e+01 3.84562e+00 -5.76492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83609e+04 -1.22151e+04 -7.78371e+04 2.10047e+04 -5.68324e+04 Temperature Pressure (bar) Constr. rmsd 3.24026e+02 6.41036e+01 2.10703e-04 DD step 1094999 load imb.: force 34.7% Step Time Lambda 1095000 21900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40351e+03 6.83365e+03 2.63202e+01 6.04449e+00 -5.82708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80766e+04 -1.20577e+04 -7.81356e+04 2.06592e+04 -5.74764e+04 Temperature Pressure (bar) Constr. rmsd 3.18697e+02 4.87388e+01 1.91966e-04 DD step 1095999 load imb.: force 44.7% Step Time Lambda 1096000 21920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39083e+03 7.16117e+03 1.32498e+01 1.13254e+00 -5.78327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85498e+04 -1.21831e+04 -7.79992e+04 2.10046e+04 -5.69946e+04 Temperature Pressure (bar) Constr. rmsd 3.24025e+02 8.63713e+01 1.95016e-04 DD step 1096999 load imb.: force 43.7% Step Time Lambda 1097000 21940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32312e+03 6.78645e+03 2.15717e+01 1.39251e+00 -5.78802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78166e+04 -1.18478e+04 -7.74120e+04 2.08270e+04 -5.65850e+04 Temperature Pressure (bar) Constr. rmsd 3.21285e+02 2.48305e+01 1.76104e-04 DD step 1097999 load imb.: force 45.5% Step Time Lambda 1098000 21960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36274e+03 7.06802e+03 2.31513e+01 5.31976e+00 -5.77719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83811e+04 -1.19777e+04 -7.76714e+04 2.09806e+04 -5.66909e+04 Temperature Pressure (bar) Constr. rmsd 3.23654e+02 1.05856e+02 1.91366e-04 DD step 1098999 load imb.: force 40.4% Step Time Lambda 1099000 21980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43943e+03 7.07087e+03 1.79260e+01 3.11735e+00 -5.80997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85768e+04 -1.22036e+04 -7.83488e+04 2.08413e+04 -5.75075e+04 Temperature Pressure (bar) Constr. rmsd 3.21505e+02 2.11869e+01 2.16612e-04 DD step 1099999 load imb.: force 35.7% Step Time Lambda 1100000 22000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52125e+03 7.17304e+03 1.34426e+01 2.86920e+00 -5.78833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83655e+04 -1.20713e+04 -7.76095e+04 2.09267e+04 -5.66829e+04 Temperature Pressure (bar) Constr. rmsd 3.22823e+02 -8.87710e+01 2.01483e-04 DD step 1100999 load imb.: force 41.4% Step Time Lambda 1101000 22020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27669e+03 6.73001e+03 2.45830e+01 1.51610e+00 -5.79275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82404e+04 -1.19005e+04 -7.80355e+04 2.06784e+04 -5.73572e+04 Temperature Pressure (bar) Constr. rmsd 3.18992e+02 -3.36868e+01 1.96344e-04 DD step 1101999 load imb.: force 39.0% Step Time Lambda 1102000 22040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43734e+03 7.03965e+03 1.37658e+01 1.90006e+00 -5.79835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82414e+04 -1.22090e+04 -7.79412e+04 2.10899e+04 -5.68514e+04 Temperature Pressure (bar) Constr. rmsd 3.25340e+02 -8.12039e+01 2.06817e-04 DD step 1102999 load imb.: force 50.0% Step Time Lambda 1103000 22060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36294e+03 6.95708e+03 1.74366e+01 1.87489e-01 -5.77531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79629e+04 -1.21049e+04 -7.74832e+04 2.06639e+04 -5.68192e+04 Temperature Pressure (bar) Constr. rmsd 3.18769e+02 1.22245e+01 1.94001e-04 DD step 1103999 load imb.: force 43.3% Step Time Lambda 1104000 22080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21977e+03 7.14183e+03 1.49897e+01 3.63430e+00 -5.78632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83992e+04 -1.20381e+04 -7.79202e+04 2.07495e+04 -5.71707e+04 Temperature Pressure (bar) Constr. rmsd 3.20090e+02 4.13635e+01 1.99450e-04 DD step 1104999 load imb.: force 41.4% Step Time Lambda 1105000 22100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27354e+03 6.67886e+03 1.11660e+01 3.56509e+00 -5.76933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74202e+04 -1.18529e+04 -7.69993e+04 2.04875e+04 -5.65119e+04 Temperature Pressure (bar) Constr. rmsd 3.16047e+02 -1.01216e+02 1.86559e-04 DD step 1105999 load imb.: force 32.8% Step Time Lambda 1106000 22120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17063e+03 6.81179e+03 3.11834e+01 9.68664e-01 -5.78933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81727e+04 -1.18701e+04 -7.79215e+04 2.04867e+04 -5.74349e+04 Temperature Pressure (bar) Constr. rmsd 3.16035e+02 4.55636e+01 1.86296e-04 DD step 1106999 load imb.: force 41.4% Step Time Lambda 1107000 22140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28705e+03 7.02342e+03 2.94628e+01 1.59484e+00 -5.75983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80070e+04 -1.20205e+04 -7.72842e+04 2.08325e+04 -5.64517e+04 Temperature Pressure (bar) Constr. rmsd 3.21370e+02 -8.00095e+01 1.89389e-04 DD step 1107999 load imb.: force 37.8% Step Time Lambda 1108000 22160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57266e+03 6.84539e+03 1.29923e+01 2.09021e+00 -5.77915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81459e+04 -1.20361e+04 -7.75403e+04 2.11061e+04 -5.64342e+04 Temperature Pressure (bar) Constr. rmsd 3.25590e+02 1.17188e+02 2.04284e-04 DD step 1108999 load imb.: force 40.4% Step Time Lambda 1109000 22180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43413e+03 7.08631e+03 1.81354e+01 1.93281e+00 -5.76160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86196e+04 -1.21475e+04 -7.78425e+04 2.08079e+04 -5.70346e+04 Temperature Pressure (bar) Constr. rmsd 3.20989e+02 2.40551e+01 2.17042e-04 DD step 1109999 load imb.: force 38.0% Step Time Lambda 1110000 22200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44501e+03 6.74835e+03 1.95045e+01 2.48855e+00 -5.80462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78503e+04 -1.21025e+04 -7.77836e+04 2.06550e+04 -5.71286e+04 Temperature Pressure (bar) Constr. rmsd 3.18631e+02 -1.72881e+01 1.99986e-04 DD step 1110999 load imb.: force 37.5% Step Time Lambda 1111000 22220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54728e+03 7.01457e+03 1.20072e+01 1.06658e+00 -5.79409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81647e+04 -1.19802e+04 -7.75109e+04 2.01045e+04 -5.74064e+04 Temperature Pressure (bar) Constr. rmsd 3.10140e+02 -6.46714e+01 1.92434e-04 DD step 1111999 load imb.: force 40.5% Step Time Lambda 1112000 22240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25573e+03 6.99249e+03 2.22831e+01 4.84902e+00 -5.76108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83841e+04 -1.21628e+04 -7.78823e+04 2.07733e+04 -5.71089e+04 Temperature Pressure (bar) Constr. rmsd 3.20457e+02 -2.62175e+00 1.91958e-04 DD step 1112999 load imb.: force 40.8% Step Time Lambda 1113000 22260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.69052e+03 6.84475e+03 1.26414e+01 3.77257e+00 -5.81292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81780e+04 -1.22254e+04 -7.79809e+04 2.09642e+04 -5.70167e+04 Temperature Pressure (bar) Constr. rmsd 3.23402e+02 -2.11283e+01 1.85491e-04 DD step 1113999 load imb.: force 39.9% Step Time Lambda 1114000 22280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44975e+03 6.83125e+03 1.53379e+01 2.18244e+00 -5.77486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83283e+04 -1.20550e+04 -7.78334e+04 2.06714e+04 -5.71619e+04 Temperature Pressure (bar) Constr. rmsd 3.18885e+02 6.65952e+01 1.93781e-04 DD step 1114999 load imb.: force 38.7% Step Time Lambda 1115000 22300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59827e+03 6.94431e+03 4.37882e+01 3.50716e+00 -5.84727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80633e+04 -1.21521e+04 -7.80982e+04 2.09109e+04 -5.71873e+04 Temperature Pressure (bar) Constr. rmsd 3.22580e+02 7.59201e+01 1.93963e-04 DD step 1115999 load imb.: force 40.0% Step Time Lambda 1116000 22320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49353e+03 7.10065e+03 2.41839e+01 1.48620e+00 -5.83362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81674e+04 -1.22147e+04 -7.80984e+04 2.04594e+04 -5.76391e+04 Temperature Pressure (bar) Constr. rmsd 3.15613e+02 -5.73813e+01 1.86342e-04 DD step 1116999 load imb.: force 38.3% Step Time Lambda 1117000 22340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43346e+03 7.00214e+03 1.50843e+01 7.40854e+00 -5.77507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88858e+04 -1.21691e+04 -7.83476e+04 2.06857e+04 -5.76619e+04 Temperature Pressure (bar) Constr. rmsd 3.19104e+02 -3.96226e+01 2.10449e-04 DD step 1117999 load imb.: force 40.9% Step Time Lambda 1118000 22360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25657e+03 6.88971e+03 3.49157e+01 1.61986e+00 -5.78681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81519e+04 -1.19551e+04 -7.77923e+04 2.01825e+04 -5.76098e+04 Temperature Pressure (bar) Constr. rmsd 3.11343e+02 1.26427e+01 1.84491e-04 DD step 1118999 load imb.: force 46.0% Step Time Lambda 1119000 22380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29338e+03 7.08062e+03 1.80041e+01 2.66431e+00 -5.75289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84401e+04 -1.20944e+04 -7.76687e+04 2.10695e+04 -5.65992e+04 Temperature Pressure (bar) Constr. rmsd 3.25026e+02 1.89892e+01 1.86371e-04 DD step 1119999 load imb.: force 41.8% Step Time Lambda 1120000 22400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33976e+03 6.83157e+03 1.42614e+01 1.08440e+00 -5.78841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77048e+04 -1.20208e+04 -7.74230e+04 2.10247e+04 -5.63983e+04 Temperature Pressure (bar) Constr. rmsd 3.24335e+02 3.49888e+01 1.92424e-04 DD step 1120999 load imb.: force 39.3% Step Time Lambda 1121000 22420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31943e+03 6.98907e+03 1.97364e+01 1.20241e+00 -5.80555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82510e+04 -1.21006e+04 -7.80777e+04 2.07989e+04 -5.72788e+04 Temperature Pressure (bar) Constr. rmsd 3.20852e+02 -1.07435e+02 2.22069e-04 DD step 1121999 load imb.: force 48.2% Step Time Lambda 1122000 22440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50981e+03 6.87393e+03 2.00144e+01 2.39195e+00 -5.79987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84195e+04 -1.20930e+04 -7.81050e+04 2.05896e+04 -5.75154e+04 Temperature Pressure (bar) Constr. rmsd 3.17623e+02 -4.45155e+01 1.98365e-04 DD step 1122999 load imb.: force 52.3% Step Time Lambda 1123000 22460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56044e+03 6.86762e+03 2.19007e+01 2.84126e+00 -5.81838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84018e+04 -1.21946e+04 -7.83274e+04 2.07976e+04 -5.75298e+04 Temperature Pressure (bar) Constr. rmsd 3.20831e+02 6.88889e+01 1.81567e-04 DD step 1123999 load imb.: force 45.6% Step Time Lambda 1124000 22480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35843e+03 6.90866e+03 1.37733e+01 2.01471e+00 -5.80283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81729e+04 -1.20552e+04 -7.79736e+04 2.06895e+04 -5.72841e+04 Temperature Pressure (bar) Constr. rmsd 3.19163e+02 -1.10079e+01 1.94738e-04 DD step 1124999 load imb.: force 36.9% Step Time Lambda 1125000 22500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49639e+03 6.84333e+03 3.41928e+01 2.48264e+00 -5.78601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82892e+04 -1.20044e+04 -7.77772e+04 2.07161e+04 -5.70611e+04 Temperature Pressure (bar) Constr. rmsd 3.19575e+02 9.34161e+01 1.82564e-04 DD step 1125999 load imb.: force 37.3% Step Time Lambda 1126000 22520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38439e+03 6.93587e+03 1.77043e+01 4.37502e+00 -5.76900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80371e+04 -1.19870e+04 -7.73717e+04 2.08750e+04 -5.64967e+04 Temperature Pressure (bar) Constr. rmsd 3.22025e+02 -1.12382e+02 2.07017e-04 DD step 1126999 load imb.: force 41.0% Step Time Lambda 1127000 22540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41636e+03 6.69566e+03 2.26597e+01 2.29328e+00 -5.81186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75015e+04 -1.19037e+04 -7.73868e+04 2.08181e+04 -5.65687e+04 Temperature Pressure (bar) Constr. rmsd 3.21148e+02 1.10241e+02 1.75671e-04 DD step 1127999 load imb.: force 44.5% Step Time Lambda 1128000 22560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32554e+03 6.82210e+03 1.19500e+01 3.22298e+00 -5.74978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86195e+04 -1.20693e+04 -7.80238e+04 2.08167e+04 -5.72071e+04 Temperature Pressure (bar) Constr. rmsd 3.21126e+02 7.31806e+01 1.92534e-04 DD step 1128999 load imb.: force 38.7% Step Time Lambda 1129000 22580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32861e+03 6.90266e+03 1.59929e+01 2.62949e+00 -5.79565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79658e+04 -1.20164e+04 -7.76888e+04 2.07440e+04 -5.69448e+04 Temperature Pressure (bar) Constr. rmsd 3.20005e+02 8.94266e+00 1.90938e-04 DD step 1129999 load imb.: force 38.0% Step Time Lambda 1130000 22600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27438e+03 6.82341e+03 1.53233e+01 4.87374e+00 -5.77221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78820e+04 -1.18733e+04 -7.73594e+04 2.07382e+04 -5.66212e+04 Temperature Pressure (bar) Constr. rmsd 3.19915e+02 -1.64766e+01 2.07426e-04 DD step 1130999 load imb.: force 36.8% Step Time Lambda 1131000 22620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34182e+03 7.08072e+03 2.98991e+01 1.01650e+00 -5.78771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80374e+04 -1.18886e+04 -7.73496e+04 2.07178e+04 -5.66318e+04 Temperature Pressure (bar) Constr. rmsd 3.19600e+02 -1.16047e+01 2.10479e-04 DD step 1131999 load imb.: force 41.4% Step Time Lambda 1132000 22640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56629e+03 6.95107e+03 2.25301e+01 3.54222e+00 -5.77794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78240e+04 -1.21294e+04 -7.71894e+04 2.05584e+04 -5.66310e+04 Temperature Pressure (bar) Constr. rmsd 3.17142e+02 2.38815e+00 1.97268e-04 DD step 1132999 load imb.: force 35.5% Step Time Lambda 1133000 22660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38615e+03 6.86241e+03 1.82791e+01 2.17117e+00 -5.80429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85035e+04 -1.19905e+04 -7.82679e+04 2.04040e+04 -5.78639e+04 Temperature Pressure (bar) Constr. rmsd 3.14760e+02 2.57056e+01 1.84150e-04 DD step 1133999 load imb.: force 40.1% Step Time Lambda 1134000 22680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44139e+03 7.17897e+03 2.27102e+01 5.94552e+00 -5.74580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.90021e+04 -1.21799e+04 -7.79910e+04 2.06971e+04 -5.72939e+04 Temperature Pressure (bar) Constr. rmsd 3.19281e+02 -2.38547e+01 2.06107e-04 DD step 1134999 load imb.: force 45.7% Step Time Lambda 1135000 22700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31977e+03 6.82067e+03 1.65602e+01 2.50320e+00 -5.79732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81965e+04 -1.19640e+04 -7.79742e+04 2.10835e+04 -5.68907e+04 Temperature Pressure (bar) Constr. rmsd 3.25241e+02 3.42430e+01 2.05972e-04 DD step 1135999 load imb.: force 38.4% Step Time Lambda 1136000 22720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33541e+03 7.04530e+03 1.11646e+01 1.12126e+00 -5.73235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84435e+04 -1.20935e+04 -7.74675e+04 2.09009e+04 -5.65666e+04 Temperature Pressure (bar) Constr. rmsd 3.22425e+02 1.24207e+01 1.75524e-04 DD step 1136999 load imb.: force 40.6% Step Time Lambda 1137000 22740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44889e+03 6.88261e+03 2.07096e+01 5.58713e+00 -5.77760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81916e+04 -1.20514e+04 -7.76612e+04 2.06707e+04 -5.69905e+04 Temperature Pressure (bar) Constr. rmsd 3.18874e+02 3.65317e+01 1.75695e-04 DD step 1137999 load imb.: force 40.0% Step Time Lambda 1138000 22760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38313e+03 6.98219e+03 1.68647e+01 4.51458e+00 -5.74531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81422e+04 -1.20896e+04 -7.72982e+04 2.08655e+04 -5.64327e+04 Temperature Pressure (bar) Constr. rmsd 3.21879e+02 4.47695e+01 1.77785e-04 DD step 1138999 load imb.: force 40.4% Step Time Lambda 1139000 22780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63393e+03 6.86943e+03 1.95771e+01 1.45794e+00 -5.78929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76538e+04 -1.19468e+04 -7.69691e+04 2.09085e+04 -5.60607e+04 Temperature Pressure (bar) Constr. rmsd 3.22541e+02 -9.15627e+01 2.03010e-04 DD step 1139999 load imb.: force 36.4% Step Time Lambda 1140000 22800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36457e+03 6.92577e+03 2.23412e+01 2.02925e+00 -5.84006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80037e+04 -1.21193e+04 -7.82088e+04 2.07536e+04 -5.74552e+04 Temperature Pressure (bar) Constr. rmsd 3.20153e+02 -5.41409e+01 1.92172e-04 DD step 1140999 load imb.: force 37.1% Step Time Lambda 1141000 22820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26180e+03 6.89723e+03 1.45382e+01 2.13952e+00 -5.82034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82307e+04 -1.20096e+04 -7.82680e+04 2.04153e+04 -5.78527e+04 Temperature Pressure (bar) Constr. rmsd 3.14934e+02 -1.03385e+02 1.90348e-04 DD step 1141999 load imb.: force 40.1% Step Time Lambda 1142000 22840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23292e+03 6.75467e+03 2.22544e+01 2.94908e+00 -5.76733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79639e+04 -1.18859e+04 -7.75103e+04 2.10583e+04 -5.64520e+04 Temperature Pressure (bar) Constr. rmsd 3.24853e+02 5.14423e+00 1.95146e-04 DD step 1142999 load imb.: force 40.4% Step Time Lambda 1143000 22860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44555e+03 6.91871e+03 1.92567e+01 3.96557e+00 -5.75388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84389e+04 -1.20684e+04 -7.76588e+04 2.04296e+04 -5.72291e+04 Temperature Pressure (bar) Constr. rmsd 3.15155e+02 4.56887e+01 1.97619e-04 DD step 1143999 load imb.: force 39.0% Step Time Lambda 1144000 22880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26327e+03 6.88620e+03 1.96682e+01 1.34070e+00 -5.80406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78584e+04 -1.19009e+04 -7.76294e+04 2.09965e+04 -5.66329e+04 Temperature Pressure (bar) Constr. rmsd 3.23900e+02 3.07450e+01 1.93944e-04 DD step 1144999 load imb.: force 40.6% Step Time Lambda 1145000 22900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53564e+03 6.93502e+03 1.42573e+01 2.64747e-01 -5.80855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83005e+04 -1.22197e+04 -7.81205e+04 2.08044e+04 -5.73160e+04 Temperature Pressure (bar) Constr. rmsd 3.20937e+02 -8.09761e+01 2.17509e-04 DD step 1145999 load imb.: force 35.5% Step Time Lambda 1146000 22920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54145e+03 6.85753e+03 7.57474e+00 1.44979e+00 -5.77982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82325e+04 -1.20956e+04 -7.77182e+04 2.05307e+04 -5.71875e+04 Temperature Pressure (bar) Constr. rmsd 3.16713e+02 6.03852e+01 1.85874e-04 DD step 1146999 load imb.: force 43.2% Step Time Lambda 1147000 22940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43546e+03 7.06351e+03 1.83440e+01 3.99370e+00 -5.80101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78191e+04 -1.20692e+04 -7.73771e+04 2.07780e+04 -5.65990e+04 Temperature Pressure (bar) Constr. rmsd 3.20529e+02 -9.32580e+01 1.84113e-04 DD step 1147999 load imb.: force 40.8% Step Time Lambda 1148000 22960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46149e+03 6.87878e+03 1.37926e+01 3.02271e+00 -5.78893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80074e+04 -1.20953e+04 -7.76349e+04 2.05047e+04 -5.71302e+04 Temperature Pressure (bar) Constr. rmsd 3.16313e+02 -1.01572e+02 2.05747e-04 DD step 1148999 load imb.: force 40.8% Step Time Lambda 1149000 22980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26138e+03 7.22855e+03 1.37225e+01 3.47152e+00 -5.80932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85342e+04 -1.20932e+04 -7.82134e+04 2.07052e+04 -5.75082e+04 Temperature Pressure (bar) Constr. rmsd 3.19407e+02 5.27983e+01 1.78314e-04 DD step 1149999 load imb.: force 36.0% Step Time Lambda 1150000 23000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43984e+03 7.00410e+03 1.79531e+01 5.02023e+00 -5.82074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82052e+04 -1.21287e+04 -7.80744e+04 2.11529e+04 -5.69215e+04 Temperature Pressure (bar) Constr. rmsd 3.26313e+02 -3.06667e+01 2.10046e-04 DD step 1150999 load imb.: force 42.5% Step Time Lambda 1151000 23020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36787e+03 6.95906e+03 2.27029e+01 2.43631e+00 -5.84228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82465e+04 -1.21448e+04 -7.84620e+04 2.07114e+04 -5.77506e+04 Temperature Pressure (bar) Constr. rmsd 3.19502e+02 3.40804e+01 2.06087e-04 DD step 1151999 load imb.: force 40.7% Step Time Lambda 1152000 23040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47386e+03 6.89108e+03 1.39143e+01 3.05089e+00 -5.78611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81316e+04 -1.19539e+04 -7.75647e+04 2.06392e+04 -5.69255e+04 Temperature Pressure (bar) Constr. rmsd 3.18388e+02 -7.69773e+00 1.97862e-04 DD step 1152999 load imb.: force 42.0% Step Time Lambda 1153000 23060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37931e+03 6.95078e+03 1.01759e+01 3.22515e+00 -5.80784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82805e+04 -1.20714e+04 -7.80869e+04 2.03701e+04 -5.77168e+04 Temperature Pressure (bar) Constr. rmsd 3.14237e+02 3.01776e-01 2.04074e-04 DD step 1153999 load imb.: force 36.8% Step Time Lambda 1154000 23080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23753e+03 6.89230e+03 1.52882e+01 3.05024e+00 -5.74610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83711e+04 -1.21511e+04 -7.78350e+04 2.08356e+04 -5.69994e+04 Temperature Pressure (bar) Constr. rmsd 3.21418e+02 -4.41481e+01 2.05179e-04 DD step 1154999 load imb.: force 36.8% Step Time Lambda 1155000 23100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29609e+03 6.86725e+03 9.51338e+00 3.66725e+00 -5.80018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79497e+04 -1.19205e+04 -7.76955e+04 2.07173e+04 -5.69782e+04 Temperature Pressure (bar) Constr. rmsd 3.19592e+02 5.26389e+01 1.88059e-04 DD step 1155999 load imb.: force 44.2% Step Time Lambda 1156000 23120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33878e+03 7.09283e+03 1.46229e+01 2.83774e+00 -5.79167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83704e+04 -1.20156e+04 -7.78536e+04 2.06593e+04 -5.71942e+04 Temperature Pressure (bar) Constr. rmsd 3.18699e+02 1.69605e+01 1.96260e-04 DD step 1156999 load imb.: force 42.8% Step Time Lambda 1157000 23140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45758e+03 6.90363e+03 1.47320e+01 2.88296e+00 -5.77959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82459e+04 -1.21201e+04 -7.77831e+04 2.05866e+04 -5.71965e+04 Temperature Pressure (bar) Constr. rmsd 3.17576e+02 7.73096e+00 1.97090e-04 DD step 1157999 load imb.: force 41.0% Step Time Lambda 1158000 23160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44601e+03 7.04146e+03 2.43345e+01 2.12268e+00 -5.78298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81230e+04 -1.21241e+04 -7.75630e+04 2.03865e+04 -5.71764e+04 Temperature Pressure (bar) Constr. rmsd 3.14490e+02 2.54566e+01 1.95396e-04 DD step 1158999 load imb.: force 37.6% Step Time Lambda 1159000 23180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20673e+03 6.72966e+03 1.10207e+01 4.07018e+00 -5.81361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82253e+04 -1.18959e+04 -7.83058e+04 2.11221e+04 -5.71838e+04 Temperature Pressure (bar) Constr. rmsd 3.25837e+02 1.53175e+02 1.94497e-04 DD step 1159999 load imb.: force 41.2% Step Time Lambda 1160000 23200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34747e+03 6.83506e+03 1.06026e+01 1.39154e+00 -5.76672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81768e+04 -1.20437e+04 -7.76931e+04 2.09517e+04 -5.67414e+04 Temperature Pressure (bar) Constr. rmsd 3.23209e+02 -4.97017e+01 2.26117e-04 DD step 1160999 load imb.: force 47.1% Step Time Lambda 1161000 23220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33240e+03 6.94884e+03 2.46637e+01 1.09974e+00 -5.82743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81445e+04 -1.20265e+04 -7.81383e+04 2.09475e+04 -5.71908e+04 Temperature Pressure (bar) Constr. rmsd 3.23145e+02 -4.57744e+01 2.02888e-04 DD step 1161999 load imb.: force 38.7% Step Time Lambda 1162000 23240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42396e+03 6.84107e+03 2.35108e+01 5.70382e+00 -5.88097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84156e+04 -1.20452e+04 -7.89763e+04 2.08101e+04 -5.81661e+04 Temperature Pressure (bar) Constr. rmsd 3.21025e+02 1.87012e+01 1.91444e-04 DD step 1162999 load imb.: force 44.5% Step Time Lambda 1163000 23260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48584e+03 6.71577e+03 1.24571e+01 1.44206e+00 -5.79844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78912e+04 -1.18965e+04 -7.75566e+04 2.05372e+04 -5.70194e+04 Temperature Pressure (bar) Constr. rmsd 3.16815e+02 -2.88371e+01 1.88761e-04 DD step 1163999 load imb.: force 39.2% Step Time Lambda 1164000 23280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47776e+03 6.92437e+03 1.86620e+01 1.04129e+00 -5.82059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86502e+04 -1.21680e+04 -7.86022e+04 2.07014e+04 -5.79009e+04 Temperature Pressure (bar) Constr. rmsd 3.19347e+02 2.57782e+01 1.93675e-04 DD step 1164999 load imb.: force 35.8% Step Time Lambda 1165000 23300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29319e+03 6.85849e+03 2.69037e+01 7.65100e+00 -5.79014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82216e+04 -1.20010e+04 -7.79377e+04 2.07014e+04 -5.72363e+04 Temperature Pressure (bar) Constr. rmsd 3.19347e+02 -4.76658e+01 1.87791e-04 DD step 1165999 load imb.: force 36.8% Step Time Lambda 1166000 23320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42957e+03 6.93766e+03 1.81242e+01 2.15288e+00 -5.77237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84989e+04 -1.21040e+04 -7.79392e+04 2.08011e+04 -5.71380e+04 Temperature Pressure (bar) Constr. rmsd 3.20886e+02 3.06796e+01 1.88787e-04 DD step 1166999 load imb.: force 51.5% Step Time Lambda 1167000 23340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54216e+03 7.00175e+03 1.95500e+01 4.75584e-01 -5.74683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84174e+04 -1.22751e+04 -7.75968e+04 2.05719e+04 -5.70249e+04 Temperature Pressure (bar) Constr. rmsd 3.17350e+02 2.49047e+01 1.93573e-04 DD step 1167999 load imb.: force 42.8% Step Time Lambda 1168000 23360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25354e+03 7.04694e+03 1.43670e+01 3.63133e+00 -5.75905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86354e+04 -1.20302e+04 -7.79376e+04 2.09362e+04 -5.70014e+04 Temperature Pressure (bar) Constr. rmsd 3.22969e+02 1.07550e+02 1.89852e-04 DD step 1168999 load imb.: force 40.9% Step Time Lambda 1169000 23380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34080e+03 7.01076e+03 1.24956e+01 8.24556e-01 -5.79365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83882e+04 -1.21187e+04 -7.80784e+04 2.07521e+04 -5.73264e+04 Temperature Pressure (bar) Constr. rmsd 3.20129e+02 1.31132e+02 1.97102e-04 DD step 1169999 load imb.: force 38.9% Step Time Lambda 1170000 23400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26792e+03 6.92241e+03 2.21464e+01 8.87849e-01 -5.76838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80590e+04 -1.19467e+04 -7.74761e+04 2.07076e+04 -5.67686e+04 Temperature Pressure (bar) Constr. rmsd 3.19443e+02 1.56441e+01 1.80290e-04 DD step 1170999 load imb.: force 43.7% Step Time Lambda 1171000 23420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43137e+03 6.86212e+03 1.94192e+01 2.17466e+00 -5.78771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79977e+04 -1.20755e+04 -7.76353e+04 2.08511e+04 -5.67842e+04 Temperature Pressure (bar) Constr. rmsd 3.21656e+02 1.95782e+01 1.86990e-04 DD step 1171999 load imb.: force 40.4% Step Time Lambda 1172000 23440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49294e+03 7.04016e+03 2.46945e+01 1.55414e+00 -5.77922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80372e+04 -1.21532e+04 -7.74232e+04 2.07419e+04 -5.66813e+04 Temperature Pressure (bar) Constr. rmsd 3.19973e+02 5.49926e+01 2.00725e-04 DD step 1172999 load imb.: force 40.9% Step Time Lambda 1173000 23460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65296e+03 6.96148e+03 2.20288e+01 1.66566e+00 -5.82872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80972e+04 -1.21589e+04 -7.79052e+04 2.09057e+04 -5.69995e+04 Temperature Pressure (bar) Constr. rmsd 3.22499e+02 -3.34160e+01 2.42699e-04 DD step 1173999 load imb.: force 40.3% Step Time Lambda 1174000 23480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37984e+03 6.94687e+03 2.17431e+01 1.70451e+00 -5.81285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80672e+04 -1.20770e+04 -7.79226e+04 2.10299e+04 -5.68927e+04 Temperature Pressure (bar) Constr. rmsd 3.24415e+02 2.75091e+01 1.83717e-04 DD step 1174999 load imb.: force 39.8% Step Time Lambda 1175000 23500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53860e+03 7.02159e+03 3.39965e+01 1.35072e+00 -5.82649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84899e+04 -1.21119e+04 -7.82711e+04 2.06482e+04 -5.76229e+04 Temperature Pressure (bar) Constr. rmsd 3.18527e+02 7.76673e+00 1.81546e-04 DD step 1175999 load imb.: force 39.1% Step Time Lambda 1176000 23520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42131e+03 7.02800e+03 2.17686e+01 9.18807e+00 -5.83318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83687e+04 -1.21346e+04 -7.83548e+04 2.09604e+04 -5.73944e+04 Temperature Pressure (bar) Constr. rmsd 3.23343e+02 2.12077e+01 1.90699e-04 DD step 1176999 load imb.: force 39.4% Step Time Lambda 1177000 23540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43921e+03 6.81012e+03 1.93983e+01 2.99864e+00 -5.86177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78699e+04 -1.19634e+04 -7.81792e+04 2.04981e+04 -5.76812e+04 Temperature Pressure (bar) Constr. rmsd 3.16211e+02 -3.87764e+01 1.83945e-04 DD step 1177999 load imb.: force 39.7% Step Time Lambda 1178000 23560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39696e+03 6.95003e+03 3.07782e+01 3.63849e+00 -5.78662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78547e+04 -1.19637e+04 -7.73031e+04 2.09345e+04 -5.63686e+04 Temperature Pressure (bar) Constr. rmsd 3.22943e+02 1.38623e+01 2.07179e-04 DD step 1178999 load imb.: force 42.1% Step Time Lambda 1179000 23580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59727e+03 7.06548e+03 2.10713e+01 1.54739e+00 -5.77918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82110e+04 -1.22567e+04 -7.75741e+04 2.05013e+04 -5.70728e+04 Temperature Pressure (bar) Constr. rmsd 3.16260e+02 -5.34832e+00 1.96103e-04 DD step 1179999 load imb.: force 41.5% Step Time Lambda 1180000 23600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46545e+03 7.14714e+03 1.67989e+01 3.45448e+00 -5.81350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83943e+04 -1.20770e+04 -7.79734e+04 2.07749e+04 -5.71985e+04 Temperature Pressure (bar) Constr. rmsd 3.20481e+02 -7.69117e+00 2.09678e-04 DD step 1180999 load imb.: force 41.5% Step Time Lambda 1181000 23620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29898e+03 6.79167e+03 2.30945e+01 3.86704e+00 -5.80947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75858e+04 -1.19580e+04 -7.75209e+04 2.05925e+04 -5.69284e+04 Temperature Pressure (bar) Constr. rmsd 3.17668e+02 -1.21253e+02 1.93303e-04 DD step 1181999 load imb.: force 39.6% Step Time Lambda 1182000 23640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34323e+03 6.85048e+03 1.55791e+01 1.95877e+00 -5.78309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78359e+04 -1.20371e+04 -7.74927e+04 2.09897e+04 -5.65029e+04 Temperature Pressure (bar) Constr. rmsd 3.23795e+02 -4.67535e+01 2.00810e-04 DD step 1182999 load imb.: force 42.9% Step Time Lambda 1183000 23660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49181e+03 6.83705e+03 4.14135e+01 1.85631e+00 -5.78792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81024e+04 -1.20035e+04 -7.76129e+04 2.06845e+04 -5.69284e+04 Temperature Pressure (bar) Constr. rmsd 3.19086e+02 -2.83000e+01 1.89442e-04 DD step 1183999 load imb.: force 36.2% Step Time Lambda 1184000 23680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48091e+03 6.85191e+03 2.79299e+01 4.84411e+00 -5.79072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79853e+04 -1.20961e+04 -7.76230e+04 2.08385e+04 -5.67845e+04 Temperature Pressure (bar) Constr. rmsd 3.21463e+02 -1.28812e+02 2.04921e-04 DD step 1184999 load imb.: force 36.5% Step Time Lambda 1185000 23700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33322e+03 7.02289e+03 1.50816e+01 1.14900e+00 -5.79356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82681e+04 -1.20716e+04 -7.79030e+04 2.12466e+04 -5.66564e+04 Temperature Pressure (bar) Constr. rmsd 3.27757e+02 -7.81703e+01 1.90993e-04 DD step 1185999 load imb.: force 37.8% Step Time Lambda 1186000 23720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58420e+03 7.02458e+03 1.53706e+01 1.68814e+00 -5.84075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84064e+04 -1.22285e+04 -7.84166e+04 2.08440e+04 -5.75726e+04 Temperature Pressure (bar) Constr. rmsd 3.21548e+02 2.72183e+01 2.01958e-04 DD step 1186999 load imb.: force 36.8% Step Time Lambda 1187000 23740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56167e+03 6.81860e+03 1.89829e+01 4.46759e+00 -5.80928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84476e+04 -1.20377e+04 -7.81743e+04 2.08609e+04 -5.73134e+04 Temperature Pressure (bar) Constr. rmsd 3.21808e+02 4.54515e+01 1.78923e-04 DD step 1187999 load imb.: force 36.2% Step Time Lambda 1188000 23760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42559e+03 6.92323e+03 2.20957e+01 5.79240e-02 -5.84570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80799e+04 -1.20963e+04 -7.82622e+04 2.05156e+04 -5.77466e+04 Temperature Pressure (bar) Constr. rmsd 3.16482e+02 -5.81913e+01 1.85981e-04 DD step 1188999 load imb.: force 37.5% Step Time Lambda 1189000 23780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37401e+03 6.79529e+03 1.97680e+01 3.37818e+00 -5.79804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77341e+04 -1.19162e+04 -7.74382e+04 2.07353e+04 -5.67029e+04 Temperature Pressure (bar) Constr. rmsd 3.19871e+02 -1.55560e+01 1.83599e-04 DD step 1189999 load imb.: force 39.3% Step Time Lambda 1190000 23800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62805e+03 6.70805e+03 2.25073e+01 2.06974e+00 -5.78202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79027e+04 -1.21911e+04 -7.75533e+04 2.06260e+04 -5.69273e+04 Temperature Pressure (bar) Constr. rmsd 3.18184e+02 -2.41805e+01 2.02966e-04 DD step 1190999 load imb.: force 38.0% Step Time Lambda 1191000 23820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38991e+03 7.04093e+03 1.63575e+01 1.23726e+00 -5.77823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86905e+04 -1.21046e+04 -7.81289e+04 2.08894e+04 -5.72395e+04 Temperature Pressure (bar) Constr. rmsd 3.22248e+02 4.92838e+01 2.10899e-04 DD step 1191999 load imb.: force 38.8% Step Time Lambda 1192000 23840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23486e+03 6.90536e+03 1.88817e+01 8.16019e-01 -5.82773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77875e+04 -1.20015e+04 -7.79064e+04 2.03888e+04 -5.75175e+04 Temperature Pressure (bar) Constr. rmsd 3.14525e+02 -7.73495e+00 1.78483e-04 DD step 1192999 load imb.: force 36.6% Step Time Lambda 1193000 23860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41718e+03 6.94550e+03 2.52745e+01 5.46389e+00 -5.73803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83626e+04 -1.20632e+04 -7.74127e+04 2.08026e+04 -5.66101e+04 Temperature Pressure (bar) Constr. rmsd 3.20908e+02 2.62258e+01 1.95594e-04 DD step 1193999 load imb.: force 41.4% Step Time Lambda 1194000 23880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33367e+03 6.96477e+03 8.83159e+00 4.57275e+00 -5.73511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82536e+04 -1.20449e+04 -7.73377e+04 2.08981e+04 -5.64396e+04 Temperature Pressure (bar) Constr. rmsd 3.22382e+02 -4.73758e+01 1.89478e-04 DD step 1194999 load imb.: force 40.0% Step Time Lambda 1195000 23900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55905e+03 6.83629e+03 1.80171e+01 1.93288e+00 -5.80154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80800e+04 -1.21321e+04 -7.78122e+04 2.06286e+04 -5.71836e+04 Temperature Pressure (bar) Constr. rmsd 3.18224e+02 -3.20966e+00 1.89299e-04 DD step 1195999 load imb.: force 39.6% Step Time Lambda 1196000 23920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35094e+03 7.10022e+03 1.78343e+01 3.66031e+00 -5.79916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81140e+04 -1.20787e+04 -7.77117e+04 2.10715e+04 -5.66402e+04 Temperature Pressure (bar) Constr. rmsd 3.25056e+02 -1.16476e+01 1.84892e-04 DD step 1196999 load imb.: force 34.4% Step Time Lambda 1197000 23940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32218e+03 6.86062e+03 2.72408e+01 2.79542e+00 -5.85036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81643e+04 -1.20106e+04 -7.84656e+04 2.07097e+04 -5.77560e+04 Temperature Pressure (bar) Constr. rmsd 3.19475e+02 9.82559e+01 1.99756e-04 DD step 1197999 load imb.: force 40.5% Step Time Lambda 1198000 23960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33344e+03 6.93089e+03 3.50212e+01 2.18789e+00 -5.79728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81267e+04 -1.19800e+04 -7.77779e+04 2.03761e+04 -5.74018e+04 Temperature Pressure (bar) Constr. rmsd 3.14330e+02 -1.11207e+02 1.89294e-04 DD step 1198999 load imb.: force 33.9% Step Time Lambda 1199000 23980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47150e+03 7.05222e+03 1.39508e+01 2.71797e+00 -5.77791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82028e+04 -1.20879e+04 -7.75294e+04 2.07727e+04 -5.67567e+04 Temperature Pressure (bar) Constr. rmsd 3.20447e+02 -1.03671e+02 2.03899e-04 DD step 1199999 load imb.: force 38.2% Step Time Lambda 1200000 24000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.71611e+03 6.94722e+03 1.59108e+01 3.48678e+00 -5.86217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76852e+04 -1.20574e+04 -7.76815e+04 2.07310e+04 -5.69505e+04 Temperature Pressure (bar) Constr. rmsd 3.19804e+02 -7.48033e+00 1.93797e-04 DD step 1200999 load imb.: force 37.4% Step Time Lambda 1201000 24020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42777e+03 7.04586e+03 2.60153e+01 3.68193e+00 -5.84204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81407e+04 -1.20226e+04 -7.80804e+04 2.07361e+04 -5.73443e+04 Temperature Pressure (bar) Constr. rmsd 3.19883e+02 -2.05188e+01 1.86302e-04 DD step 1201999 load imb.: force 34.2% Step Time Lambda 1202000 24040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45167e+03 7.03677e+03 3.81170e+01 1.31301e+00 -5.80752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82661e+04 -1.20651e+04 -7.78785e+04 2.03360e+04 -5.75424e+04 Temperature Pressure (bar) Constr. rmsd 3.13711e+02 6.72608e+01 1.95532e-04 DD step 1202999 load imb.: force 38.7% Step Time Lambda 1203000 24060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58731e+03 6.89375e+03 1.49857e+01 1.51250e+00 -5.78887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81196e+04 -1.21770e+04 -7.76877e+04 2.08170e+04 -5.68707e+04 Temperature Pressure (bar) Constr. rmsd 3.21131e+02 6.60905e+00 1.83458e-04 DD step 1203999 load imb.: force 37.6% Step Time Lambda 1204000 24080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51714e+03 6.88844e+03 1.13129e+01 1.39256e+00 -5.80766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79835e+04 -1.20853e+04 -7.77270e+04 2.06553e+04 -5.70718e+04 Temperature Pressure (bar) Constr. rmsd 3.18636e+02 -3.29116e+01 2.06342e-04 DD step 1204999 load imb.: force 38.4% Step Time Lambda 1205000 24100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47723e+03 6.90579e+03 2.03431e+01 1.61586e+00 -5.80043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83431e+04 -1.21110e+04 -7.80535e+04 2.04107e+04 -5.76428e+04 Temperature Pressure (bar) Constr. rmsd 3.14863e+02 -1.00944e+02 1.97641e-04 DD step 1205999 load imb.: force 37.4% Step Time Lambda 1206000 24120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34776e+03 6.71126e+03 1.28452e+01 3.80558e+00 -5.81501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82178e+04 -1.19946e+04 -7.82868e+04 2.09842e+04 -5.73025e+04 Temperature Pressure (bar) Constr. rmsd 3.23711e+02 -3.53029e+01 2.10005e-04 DD step 1206999 load imb.: force 38.8% Step Time Lambda 1207000 24140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52172e+03 6.96808e+03 1.69650e+01 1.08701e+00 -5.81270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84745e+04 -1.22246e+04 -7.83182e+04 2.10108e+04 -5.73074e+04 Temperature Pressure (bar) Constr. rmsd 3.24120e+02 1.27749e+02 2.11396e-04 DD step 1207999 load imb.: force 41.0% Step Time Lambda 1208000 24160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36724e+03 6.85376e+03 2.64059e+01 2.89955e-01 -5.83873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79277e+04 -1.19780e+04 -7.80452e+04 2.05382e+04 -5.75070e+04 Temperature Pressure (bar) Constr. rmsd 3.16830e+02 -2.39174e+00 1.71305e-04 DD step 1208999 load imb.: force 37.5% Step Time Lambda 1209000 24180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30092e+03 7.08534e+03 2.65421e+01 3.60739e+00 -5.75599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82496e+04 -1.19679e+04 -7.73610e+04 2.06783e+04 -5.66827e+04 Temperature Pressure (bar) Constr. rmsd 3.18991e+02 -1.08682e+00 2.02604e-04 DD step 1209999 load imb.: force 38.6% Step Time Lambda 1210000 24200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34377e+03 7.19431e+03 2.00284e+01 5.19417e+00 -5.81138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83145e+04 -1.20390e+04 -7.79041e+04 2.05768e+04 -5.73273e+04 Temperature Pressure (bar) Constr. rmsd 3.17425e+02 -7.56512e+01 1.87130e-04 DD step 1210999 load imb.: force 38.9% Step Time Lambda 1211000 24220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48890e+03 6.85707e+03 3.12405e+01 6.03204e+00 -5.84551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81671e+04 -1.20434e+04 -7.82823e+04 2.05357e+04 -5.77466e+04 Temperature Pressure (bar) Constr. rmsd 3.16791e+02 -8.04587e+01 1.94283e-04 DD step 1211999 load imb.: force 38.8% Step Time Lambda 1212000 24240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21172e+03 6.89961e+03 2.26807e+01 8.11162e-01 -5.75484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83188e+04 -1.19311e+04 -7.76635e+04 2.05807e+04 -5.70829e+04 Temperature Pressure (bar) Constr. rmsd 3.17485e+02 1.91367e+01 1.90550e-04 DD step 1212999 load imb.: force 38.5% Step Time Lambda 1213000 24260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48735e+03 6.83890e+03 1.68491e+01 4.68060e+00 -5.81367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82314e+04 -1.21135e+04 -7.81339e+04 2.06848e+04 -5.74491e+04 Temperature Pressure (bar) Constr. rmsd 3.19091e+02 7.86588e+01 1.89283e-04 DD step 1213999 load imb.: force 43.4% Step Time Lambda 1214000 24280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45276e+03 6.91897e+03 1.33100e+01 2.53167e+00 -5.78682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82458e+04 -1.20396e+04 -7.77660e+04 2.13758e+04 -5.63901e+04 Temperature Pressure (bar) Constr. rmsd 3.29751e+02 8.88190e+01 2.03649e-04 DD step 1214999 load imb.: force 37.5% Step Time Lambda 1215000 24300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35967e+03 6.87181e+03 2.73131e+01 3.18780e+00 -5.77295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84297e+04 -1.19692e+04 -7.78663e+04 2.06670e+04 -5.71994e+04 Temperature Pressure (bar) Constr. rmsd 3.18816e+02 -2.07173e+01 1.97049e-04 DD step 1215999 load imb.: force 37.2% Step Time Lambda 1216000 24320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37007e+03 6.82174e+03 2.18449e+01 2.85212e+00 -5.82896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81881e+04 -1.20341e+04 -7.82953e+04 2.05533e+04 -5.77420e+04 Temperature Pressure (bar) Constr. rmsd 3.17063e+02 3.27679e+01 1.84890e-04 DD step 1216999 load imb.: force 38.4% Step Time Lambda 1217000 24340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50905e+03 6.81555e+03 2.79846e+01 6.37224e-01 -5.77711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81065e+04 -1.20674e+04 -7.75917e+04 2.08524e+04 -5.67394e+04 Temperature Pressure (bar) Constr. rmsd 3.21676e+02 9.68382e+01 2.00622e-04 DD step 1217999 load imb.: force 39.2% Step Time Lambda 1218000 24360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43796e+03 6.93404e+03 1.35193e+01 6.24768e+00 -5.77428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81019e+04 -1.21297e+04 -7.75826e+04 2.13803e+04 -5.62022e+04 Temperature Pressure (bar) Constr. rmsd 3.29821e+02 -1.38344e+01 2.04795e-04 DD step 1218999 load imb.: force 40.8% Step Time Lambda 1219000 24380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43650e+03 6.76969e+03 2.40800e+01 9.76547e-01 -5.76761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77857e+04 -1.20341e+04 -7.72647e+04 2.08815e+04 -5.63832e+04 Temperature Pressure (bar) Constr. rmsd 3.22126e+02 -2.33606e+01 1.91097e-04 DD step 1219999 load imb.: force 39.6% Step Time Lambda 1220000 24400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23802e+03 6.94346e+03 1.09983e+01 1.76331e+00 -5.74354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79403e+04 -1.18988e+04 -7.70803e+04 2.07657e+04 -5.63145e+04 Temperature Pressure (bar) Constr. rmsd 3.20339e+02 -7.22067e+01 1.99800e-04 DD step 1220999 load imb.: force 41.0% Step Time Lambda 1221000 24420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35894e+03 6.83180e+03 2.10947e+01 5.61729e-01 -5.80014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81642e+04 -1.19206e+04 -7.78739e+04 2.08963e+04 -5.69776e+04 Temperature Pressure (bar) Constr. rmsd 3.22353e+02 8.58370e+01 1.80631e-04 DD step 1221999 load imb.: force 42.8% Step Time Lambda 1222000 24440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37936e+03 7.03836e+03 1.97874e+01 1.60832e+00 -5.79153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81243e+04 -1.19493e+04 -7.75498e+04 2.10396e+04 -5.65102e+04 Temperature Pressure (bar) Constr. rmsd 3.24565e+02 3.76578e+01 1.99016e-04 DD step 1222999 load imb.: force 36.7% Step Time Lambda 1223000 24460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38595e+03 6.99577e+03 1.34596e+01 9.61746e-01 -5.78029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83733e+04 -1.21150e+04 -7.78950e+04 2.09781e+04 -5.69169e+04 Temperature Pressure (bar) Constr. rmsd 3.23616e+02 7.99694e+01 2.09791e-04 DD step 1223999 load imb.: force 46.8% Step Time Lambda 1224000 24480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31836e+03 6.83643e+03 3.46416e+01 3.30751e+00 -5.81329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77766e+04 -1.19390e+04 -7.76557e+04 2.03786e+04 -5.72771e+04 Temperature Pressure (bar) Constr. rmsd 3.14368e+02 -1.30367e+01 1.76090e-04 DD step 1224999 load imb.: force 39.0% Step Time Lambda 1225000 24500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27964e+03 6.92674e+03 2.94702e+01 3.54307e+00 -5.79656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83019e+04 -1.20785e+04 -7.81067e+04 2.04997e+04 -5.76070e+04 Temperature Pressure (bar) Constr. rmsd 3.16235e+02 7.71339e+01 1.90396e-04 DD step 1225999 load imb.: force 36.6% Step Time Lambda 1226000 24520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38212e+03 6.87333e+03 2.02166e+01 1.36642e+00 -5.80632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78331e+04 -1.18616e+04 -7.74809e+04 2.05525e+04 -5.69284e+04 Temperature Pressure (bar) Constr. rmsd 3.17050e+02 -2.19402e+02 1.86309e-04 DD step 1226999 load imb.: force 39.6% Step Time Lambda 1227000 24540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40469e+03 6.86209e+03 1.18961e+01 9.62533e-01 -5.83792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76961e+04 -1.19696e+04 -7.77652e+04 2.07392e+04 -5.70260e+04 Temperature Pressure (bar) Constr. rmsd 3.19930e+02 -1.34699e+01 1.84031e-04 DD step 1227999 load imb.: force 39.3% Step Time Lambda 1228000 24560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39423e+03 7.02029e+03 2.20460e+01 4.40897e+00 -5.82925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81555e+04 -1.19807e+04 -7.79878e+04 2.05328e+04 -5.74550e+04 Temperature Pressure (bar) Constr. rmsd 3.16746e+02 2.14567e+01 1.78405e-04 DD step 1228999 load imb.: force 41.8% Step Time Lambda 1229000 24580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22385e+03 6.95618e+03 2.71202e+01 6.36680e-01 -5.77059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82814e+04 -1.20677e+04 -7.78473e+04 2.11190e+04 -5.67283e+04 Temperature Pressure (bar) Constr. rmsd 3.25789e+02 -4.70877e+01 1.97286e-04 DD step 1229999 load imb.: force 41.1% Step Time Lambda 1230000 24600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39012e+03 6.91776e+03 2.27734e+01 1.36192e+00 -5.81635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81853e+04 -1.20036e+04 -7.80204e+04 2.06618e+04 -5.73585e+04 Temperature Pressure (bar) Constr. rmsd 3.18737e+02 2.10632e+01 2.06422e-04 DD step 1230999 load imb.: force 39.2% Step Time Lambda 1231000 24620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61935e+03 7.04851e+03 2.09962e+01 5.96092e+00 -5.81813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84283e+04 -1.22689e+04 -7.81837e+04 2.06692e+04 -5.75145e+04 Temperature Pressure (bar) Constr. rmsd 3.18850e+02 -3.26455e+01 2.00685e-04 DD step 1231999 load imb.: force 40.1% Step Time Lambda 1232000 24640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47692e+03 6.93976e+03 2.66717e+01 4.29006e+00 -5.80206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77159e+04 -1.21228e+04 -7.74118e+04 2.08792e+04 -5.65326e+04 Temperature Pressure (bar) Constr. rmsd 3.22090e+02 -4.19652e+01 2.23176e-04 DD step 1232999 load imb.: force 40.2% Step Time Lambda 1233000 24660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29776e+03 6.85786e+03 2.05021e+01 3.31574e+00 -5.76517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82798e+04 -1.19065e+04 -7.76586e+04 2.07656e+04 -5.68930e+04 Temperature Pressure (bar) Constr. rmsd 3.20338e+02 6.06498e+01 1.96698e-04 DD step 1233999 load imb.: force 45.5% Step Time Lambda 1234000 24680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20529e+03 6.92049e+03 2.31824e+01 3.72300e+00 -5.80988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82818e+04 -1.18998e+04 -7.81278e+04 2.06436e+04 -5.74842e+04 Temperature Pressure (bar) Constr. rmsd 3.18455e+02 -3.23868e+01 1.96068e-04 DD step 1234999 load imb.: force 42.6% Step Time Lambda 1235000 24700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49809e+03 6.92629e+03 1.99303e+01 3.80777e+00 -5.82081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79133e+04 -1.20733e+04 -7.77466e+04 2.08447e+04 -5.69019e+04 Temperature Pressure (bar) Constr. rmsd 3.21558e+02 -1.04832e+02 2.06077e-04 DD step 1235999 load imb.: force 39.2% Step Time Lambda 1236000 24720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51228e+03 6.75026e+03 2.24218e+01 3.47206e+00 -5.81150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79525e+04 -1.18148e+04 -7.75938e+04 2.05091e+04 -5.70848e+04 Temperature Pressure (bar) Constr. rmsd 3.16380e+02 -3.70503e+01 2.00833e-04 DD step 1236999 load imb.: force 41.9% Step Time Lambda 1237000 24740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41554e+03 6.91258e+03 2.80143e+01 2.36469e+00 -5.84803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80197e+04 -1.21736e+04 -7.83151e+04 2.05401e+04 -5.77750e+04 Temperature Pressure (bar) Constr. rmsd 3.16860e+02 3.65982e+00 1.86502e-04 DD step 1237999 load imb.: force 39.8% Step Time Lambda 1238000 24760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29155e+03 6.94827e+03 2.84905e+01 1.19251e+00 -5.77697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82140e+04 -1.19647e+04 -7.76788e+04 2.10965e+04 -5.65823e+04 Temperature Pressure (bar) Constr. rmsd 3.25443e+02 -5.43121e+01 1.94383e-04 DD step 1238999 load imb.: force 41.3% Step Time Lambda 1239000 24780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59215e+03 6.77345e+03 3.53908e+01 4.51916e+00 -5.78261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81273e+04 -1.20226e+04 -7.75704e+04 2.06652e+04 -5.69052e+04 Temperature Pressure (bar) Constr. rmsd 3.18789e+02 -4.79825e+01 2.01347e-04 DD step 1239999 load imb.: force 37.7% Step Time Lambda 1240000 24800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30932e+03 6.83896e+03 2.24070e+01 3.65899e+00 -5.79962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81140e+04 -1.20730e+04 -7.80089e+04 2.08115e+04 -5.71974e+04 Temperature Pressure (bar) Constr. rmsd 3.21046e+02 -1.07097e+01 1.90604e-04 DD step 1240999 load imb.: force 36.0% Step Time Lambda 1241000 24820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34247e+03 6.82861e+03 2.23653e+01 9.86519e-01 -5.81726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83648e+04 -1.20652e+04 -7.84082e+04 2.09000e+04 -5.75082e+04 Temperature Pressure (bar) Constr. rmsd 3.22411e+02 4.51176e+01 1.96783e-04 DD step 1241999 load imb.: force 35.8% Step Time Lambda 1242000 24840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58425e+03 7.01291e+03 2.70161e+01 4.88871e+00 -5.80796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78101e+04 -1.18796e+04 -7.71402e+04 2.11172e+04 -5.60230e+04 Temperature Pressure (bar) Constr. rmsd 3.25762e+02 -2.39116e+01 1.95168e-04 DD step 1242999 load imb.: force 34.6% Step Time Lambda 1243000 24860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45622e+03 6.91931e+03 2.48604e+01 2.59937e+00 -5.73194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78047e+04 -1.20839e+04 -7.68050e+04 2.14012e+04 -5.54037e+04 Temperature Pressure (bar) Constr. rmsd 3.30143e+02 3.64096e+01 2.08142e-04 DD step 1243999 load imb.: force 40.1% Step Time Lambda 1244000 24880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31837e+03 6.90423e+03 1.20331e+01 2.91450e+00 -5.75681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85617e+04 -1.21759e+04 -7.80681e+04 2.09591e+04 -5.71090e+04 Temperature Pressure (bar) Constr. rmsd 3.23323e+02 6.82807e+01 1.87851e-04 DD step 1244999 load imb.: force 36.7% Step Time Lambda 1245000 24900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45135e+03 6.87140e+03 1.89936e+01 2.34390e+00 -5.77090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80678e+04 -1.21102e+04 -7.75430e+04 2.08928e+04 -5.66502e+04 Temperature Pressure (bar) Constr. rmsd 3.22300e+02 -1.23614e+02 2.20306e-04 DD step 1245999 load imb.: force 40.0% Step Time Lambda 1246000 24920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27306e+03 7.00296e+03 1.63733e+01 4.48251e+00 -5.76940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80138e+04 -1.21001e+04 -7.75110e+04 2.04720e+04 -5.70390e+04 Temperature Pressure (bar) Constr. rmsd 3.15809e+02 -3.78933e+01 1.90003e-04 DD step 1246999 load imb.: force 42.6% Step Time Lambda 1247000 24940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48327e+03 6.88315e+03 1.62131e+01 5.45785e-01 -5.83074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78587e+04 -1.21060e+04 -7.78890e+04 2.11768e+04 -5.67122e+04 Temperature Pressure (bar) Constr. rmsd 3.26682e+02 -3.06644e+01 1.89141e-04 DD step 1247999 load imb.: force 36.7% Step Time Lambda 1248000 24960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26093e+03 6.92997e+03 1.55087e+01 3.17634e+00 -5.76806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83410e+04 -1.20035e+04 -7.78155e+04 2.10935e+04 -5.67220e+04 Temperature Pressure (bar) Constr. rmsd 3.25396e+02 7.55271e+01 2.00098e-04 DD step 1248999 load imb.: force 42.8% Step Time Lambda 1249000 24980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38984e+03 6.85809e+03 1.70667e+01 2.24665e+00 -5.76328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81877e+04 -1.21757e+04 -7.77290e+04 2.08126e+04 -5.69164e+04 Temperature Pressure (bar) Constr. rmsd 3.21063e+02 -2.62873e+01 2.00321e-04 DD step 1249999 load imb.: force 40.9% Step Time Lambda 1250000 25000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49635e+03 6.94263e+03 2.38329e+01 5.46568e+00 -5.78604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83597e+04 -1.20577e+04 -7.78095e+04 2.08535e+04 -5.69560e+04 Temperature Pressure (bar) Constr. rmsd 3.21694e+02 3.92062e+01 1.82149e-04 DD step 1250999 load imb.: force 36.3% Step Time Lambda 1251000 25020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45932e+03 6.76582e+03 1.82506e+01 1.66464e+00 -5.81774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77532e+04 -1.20423e+04 -7.77278e+04 2.08794e+04 -5.68484e+04 Temperature Pressure (bar) Constr. rmsd 3.22093e+02 8.39361e-01 1.99523e-04 DD step 1251999 load imb.: force 37.7% Step Time Lambda 1252000 25040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37527e+03 7.01067e+03 5.34024e+01 2.67307e+00 -5.78378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83201e+04 -1.20324e+04 -7.77484e+04 2.07257e+04 -5.70226e+04 Temperature Pressure (bar) Constr. rmsd 3.19722e+02 -5.70478e+01 2.06038e-04 DD step 1252999 load imb.: force 37.7% Step Time Lambda 1253000 25060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41012e+03 6.83130e+03 1.54787e+01 3.88173e+00 -5.78951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81006e+04 -1.20419e+04 -7.77768e+04 2.07557e+04 -5.70211e+04 Temperature Pressure (bar) Constr. rmsd 3.20185e+02 6.80050e+01 1.95969e-04 DD step 1253999 load imb.: force 33.8% Step Time Lambda 1254000 25080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43488e+03 7.04578e+03 1.44136e+01 1.88932e+00 -5.81562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84873e+04 -1.22086e+04 -7.83551e+04 2.06861e+04 -5.76690e+04 Temperature Pressure (bar) Constr. rmsd 3.19111e+02 9.00894e+01 2.18716e-04 DD step 1254999 load imb.: force 36.9% Step Time Lambda 1255000 25100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49004e+03 6.92745e+03 1.41241e+01 4.23078e+00 -5.81400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83069e+04 -1.20480e+04 -7.80590e+04 2.07950e+04 -5.72641e+04 Temperature Pressure (bar) Constr. rmsd 3.20791e+02 6.15728e-01 2.08474e-04 DD step 1255999 load imb.: force 35.2% Step Time Lambda 1256000 25120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36777e+03 6.78821e+03 1.06130e+01 2.13894e+00 -5.83525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77805e+04 -1.19051e+04 -7.78694e+04 2.06922e+04 -5.71771e+04 Temperature Pressure (bar) Constr. rmsd 3.19206e+02 -1.79969e+01 2.00395e-04 DD step 1256999 load imb.: force 48.8% Step Time Lambda 1257000 25140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27710e+03 6.78297e+03 1.96259e+01 1.70037e+00 -5.77171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79136e+04 -1.20372e+04 -7.75865e+04 2.07975e+04 -5.67890e+04 Temperature Pressure (bar) Constr. rmsd 3.20829e+02 -1.61974e+02 1.86073e-04 DD step 1257999 load imb.: force 35.9% Step Time Lambda 1258000 25160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48356e+03 6.69440e+03 1.86425e+01 2.72792e+00 -5.77274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82005e+04 -1.19811e+04 -7.77097e+04 2.13889e+04 -5.63209e+04 Temperature Pressure (bar) Constr. rmsd 3.29952e+02 1.34993e+02 2.15098e-04 DD step 1258999 load imb.: force 42.4% Step Time Lambda 1259000 25180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57919e+03 6.88832e+03 4.17418e+01 4.02853e+00 -5.80396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80336e+04 -1.22067e+04 -7.77668e+04 2.04406e+04 -5.73262e+04 Temperature Pressure (bar) Constr. rmsd 3.15323e+02 -7.32901e+01 2.06712e-04 DD step 1259999 load imb.: force 40.0% Step Time Lambda 1260000 25200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40787e+03 6.98632e+03 1.95159e+01 5.12355e+00 -5.80607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79699e+04 -1.21353e+04 -7.77471e+04 2.09122e+04 -5.68349e+04 Temperature Pressure (bar) Constr. rmsd 3.22599e+02 5.07457e+01 1.82366e-04 DD step 1260999 load imb.: force 36.5% Step Time Lambda 1261000 25220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21792e+03 6.82346e+03 1.15682e+01 2.32275e+00 -5.78220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79671e+04 -1.19765e+04 -7.77104e+04 2.08497e+04 -5.68606e+04 Temperature Pressure (bar) Constr. rmsd 3.21636e+02 3.71254e+01 1.85841e-04 DD step 1261999 load imb.: force 36.7% Step Time Lambda 1262000 25240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40928e+03 6.99728e+03 1.31870e+01 9.89511e-01 -5.75452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83443e+04 -1.20539e+04 -7.75226e+04 2.09294e+04 -5.65932e+04 Temperature Pressure (bar) Constr. rmsd 3.22865e+02 7.07057e+01 1.93050e-04 DD step 1262999 load imb.: force 46.3% Step Time Lambda 1263000 25260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23047e+03 7.16869e+03 2.29054e+01 4.05459e+00 -5.74916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84476e+04 -1.19675e+04 -7.74806e+04 2.05322e+04 -5.69484e+04 Temperature Pressure (bar) Constr. rmsd 3.16737e+02 3.44741e+01 2.09546e-04 DD step 1263999 load imb.: force 40.7% Step Time Lambda 1264000 25280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44535e+03 6.85196e+03 1.58887e+01 5.27016e+00 -5.83956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78969e+04 -1.20531e+04 -7.80272e+04 2.11150e+04 -5.69122e+04 Temperature Pressure (bar) Constr. rmsd 3.25728e+02 -9.49707e+00 1.92515e-04 DD step 1264999 load imb.: force 37.6% Step Time Lambda 1265000 25300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36706e+03 6.89916e+03 1.03049e+01 2.25253e+00 -5.77299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85114e+04 -1.20281e+04 -7.79906e+04 2.08493e+04 -5.71413e+04 Temperature Pressure (bar) Constr. rmsd 3.21629e+02 9.70976e+01 2.08877e-04 DD step 1265999 load imb.: force 37.7% Step Time Lambda 1266000 25320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30794e+03 6.90175e+03 2.46606e+01 1.39383e+00 -5.80114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78579e+04 -1.19557e+04 -7.75893e+04 2.06502e+04 -5.69390e+04 Temperature Pressure (bar) Constr. rmsd 3.18558e+02 -1.09565e+02 1.99114e-04 DD step 1266999 load imb.: force 38.3% Step Time Lambda 1267000 25340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62985e+03 6.88119e+03 3.25963e+01 2.99669e+00 -5.83464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81001e+04 -1.19663e+04 -7.78662e+04 2.08892e+04 -5.69770e+04 Temperature Pressure (bar) Constr. rmsd 3.22244e+02 1.21303e+02 2.11155e-04 DD step 1267999 load imb.: force 44.1% Step Time Lambda 1268000 25360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33001e+03 6.98194e+03 2.47476e+01 2.25019e+00 -5.80318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83040e+04 -1.20784e+04 -7.80752e+04 2.07199e+04 -5.73553e+04 Temperature Pressure (bar) Constr. rmsd 3.19633e+02 -6.18707e+01 1.98650e-04 DD step 1268999 load imb.: force 52.3% Step Time Lambda 1269000 25380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27689e+03 6.74774e+03 3.00291e+01 2.84731e+00 -5.78405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80972e+04 -1.19790e+04 -7.78592e+04 2.12050e+04 -5.66542e+04 Temperature Pressure (bar) Constr. rmsd 3.27116e+02 1.14278e+01 1.87860e-04 DD step 1269999 load imb.: force 40.0% Step Time Lambda 1270000 25400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40887e+03 7.10612e+03 3.72732e+01 1.79515e+00 -5.79224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83241e+04 -1.21659e+04 -7.78584e+04 2.06519e+04 -5.72065e+04 Temperature Pressure (bar) Constr. rmsd 3.18584e+02 -7.72280e+01 1.99476e-04 DD step 1270999 load imb.: force 41.7% Step Time Lambda 1271000 25420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44166e+03 6.99461e+03 1.26667e+01 1.25433e+00 -5.79730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83980e+04 -1.20456e+04 -7.79664e+04 2.11143e+04 -5.68521e+04 Temperature Pressure (bar) Constr. rmsd 3.25717e+02 -5.53050e+00 1.98122e-04 DD step 1271999 load imb.: force 40.8% Step Time Lambda 1272000 25440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55678e+03 6.88208e+03 2.05332e+01 5.93962e+00 -5.80214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82018e+04 -1.21931e+04 -7.79509e+04 2.09908e+04 -5.69602e+04 Temperature Pressure (bar) Constr. rmsd 3.23811e+02 5.08366e+01 2.27394e-04 DD step 1272999 load imb.: force 38.0% Step Time Lambda 1273000 25460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50990e+03 6.88947e+03 2.78991e+01 4.17391e+00 -5.80302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84179e+04 -1.20166e+04 -7.80333e+04 2.07299e+04 -5.73034e+04 Temperature Pressure (bar) Constr. rmsd 3.19787e+02 -3.14296e+01 2.03755e-04 DD step 1273999 load imb.: force 41.3% Step Time Lambda 1274000 25480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50339e+03 6.89048e+03 2.35686e+01 2.61489e+00 -5.83259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80244e+04 -1.19815e+04 -7.79117e+04 2.03681e+04 -5.75436e+04 Temperature Pressure (bar) Constr. rmsd 3.14205e+02 -2.48869e+01 1.95901e-04 DD step 1274999 load imb.: force 40.7% Step Time Lambda 1275000 25500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29763e+03 6.91562e+03 3.14046e+01 3.76310e+00 -5.76723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83430e+04 -1.20604e+04 -7.78273e+04 2.06958e+04 -5.71315e+04 Temperature Pressure (bar) Constr. rmsd 3.19261e+02 7.52913e+01 1.91402e-04 DD step 1275999 load imb.: force 41.8% Step Time Lambda 1276000 25520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50513e+03 6.97006e+03 2.28941e+01 1.09473e+00 -5.82151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79990e+04 -1.20860e+04 -7.78009e+04 2.07242e+04 -5.70767e+04 Temperature Pressure (bar) Constr. rmsd 3.19699e+02 1.06819e+02 1.90698e-04 DD step 1276999 load imb.: force 40.1% Step Time Lambda 1277000 25540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44839e+03 6.96469e+03 2.14019e+01 4.29613e+00 -5.76497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81640e+04 -1.21028e+04 -7.74777e+04 2.09862e+04 -5.64915e+04 Temperature Pressure (bar) Constr. rmsd 3.23741e+02 5.73101e+01 1.83905e-04 DD step 1277999 load imb.: force 39.3% Step Time Lambda 1278000 25560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34112e+03 6.92888e+03 1.60527e+01 1.03849e+00 -5.74892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82552e+04 -1.20092e+04 -7.74665e+04 2.08075e+04 -5.66590e+04 Temperature Pressure (bar) Constr. rmsd 3.20984e+02 -3.43274e+01 1.96506e-04 DD step 1278999 load imb.: force 46.0% Step Time Lambda 1279000 25580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55782e+03 6.78890e+03 1.44603e+01 8.94164e+00 -5.81797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85097e+04 -1.20475e+04 -7.83668e+04 2.08114e+04 -5.75553e+04 Temperature Pressure (bar) Constr. rmsd 3.21045e+02 2.66271e+01 1.89577e-04 DD step 1279999 load imb.: force 42.2% Step Time Lambda 1280000 25600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17478e+03 6.96126e+03 2.51708e+01 5.22670e+00 -5.81496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79762e+04 -1.18566e+04 -7.78160e+04 2.08961e+04 -5.69200e+04 Temperature Pressure (bar) Constr. rmsd 3.22351e+02 -9.93385e+01 1.95085e-04 DD step 1280999 load imb.: force 45.3% Step Time Lambda 1281000 25620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54944e+03 6.81692e+03 2.32735e+01 9.97562e-01 -5.81127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79026e+04 -1.20064e+04 -7.76310e+04 2.01723e+04 -5.74587e+04 Temperature Pressure (bar) Constr. rmsd 3.11185e+02 1.87831e+01 1.85067e-04 DD step 1281999 load imb.: force 39.7% Step Time Lambda 1282000 25640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20889e+03 6.79517e+03 3.08747e+01 7.96702e+00 -5.75210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80893e+04 -1.19783e+04 -7.75456e+04 2.07007e+04 -5.68449e+04 Temperature Pressure (bar) Constr. rmsd 3.19337e+02 -4.28978e+01 1.79559e-04 DD step 1282999 load imb.: force 38.6% Step Time Lambda 1283000 25660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41802e+03 6.76537e+03 3.27562e+01 3.85829e-01 -5.80006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78113e+04 -1.20018e+04 -7.75972e+04 2.08604e+04 -5.67368e+04 Temperature Pressure (bar) Constr. rmsd 3.21801e+02 -1.04139e+02 1.81574e-04 DD step 1283999 load imb.: force 34.2% Step Time Lambda 1284000 25680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10572e+03 6.86822e+03 1.46069e+01 9.44065e-02 -5.78690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82877e+04 -1.20000e+04 -7.81680e+04 2.05684e+04 -5.75996e+04 Temperature Pressure (bar) Constr. rmsd 3.17296e+02 -6.91184e+01 2.14084e-04 DD step 1284999 load imb.: force 38.6% Step Time Lambda 1285000 25700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40278e+03 6.92046e+03 2.33205e+01 1.39922e+00 -5.77649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80967e+04 -1.20321e+04 -7.75458e+04 2.11459e+04 -5.63998e+04 Temperature Pressure (bar) Constr. rmsd 3.26205e+02 -2.58091e+01 1.95257e-04 DD step 1285999 load imb.: force 37.6% Step Time Lambda 1286000 25720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30739e+03 6.90184e+03 2.03160e+01 1.08659e+00 -5.76270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82737e+04 -1.19920e+04 -7.76621e+04 2.08315e+04 -5.68306e+04 Temperature Pressure (bar) Constr. rmsd 3.21354e+02 3.97343e+01 1.82807e-04 DD step 1286999 load imb.: force 40.2% Step Time Lambda 1287000 25740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51614e+03 6.98810e+03 4.90744e+01 3.99175e+00 -5.77818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83364e+04 -1.22321e+04 -7.77930e+04 2.07733e+04 -5.70197e+04 Temperature Pressure (bar) Constr. rmsd 3.20456e+02 6.31441e+01 1.92734e-04 DD step 1287999 load imb.: force 36.7% Step Time Lambda 1288000 25760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31166e+03 6.85211e+03 1.30174e+01 2.04270e+00 -5.77100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81789e+04 -1.20494e+04 -7.77594e+04 2.05736e+04 -5.71858e+04 Temperature Pressure (bar) Constr. rmsd 3.17376e+02 -3.39441e+00 1.94369e-04 DD step 1288999 load imb.: force 45.9% Step Time Lambda 1289000 25780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38756e+03 6.81921e+03 1.74662e+01 1.77441e+00 -5.81060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80216e+04 -1.20471e+04 -7.79488e+04 2.11164e+04 -5.68324e+04 Temperature Pressure (bar) Constr. rmsd 3.25749e+02 4.45608e+01 2.08292e-04 DD step 1289999 load imb.: force 41.1% Step Time Lambda 1290000 25800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52702e+03 7.05100e+03 3.33038e+01 4.13311e+00 -5.82073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87820e+04 -1.21908e+04 -7.85647e+04 2.04487e+04 -5.81160e+04 Temperature Pressure (bar) Constr. rmsd 3.15448e+02 5.17780e+01 1.93051e-04 DD step 1290999 load imb.: force 45.2% Step Time Lambda 1291000 25820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20890e+03 6.65135e+03 1.31100e+01 8.45948e-01 -5.82817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77533e+04 -1.18940e+04 -7.80549e+04 2.07341e+04 -5.73208e+04 Temperature Pressure (bar) Constr. rmsd 3.19851e+02 -9.50172e+01 2.02541e-04 DD step 1291999 load imb.: force 45.8% Step Time Lambda 1292000 25840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52399e+03 7.00341e+03 2.49084e+01 9.42232e+00 -5.80593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81909e+04 -1.21511e+04 -7.78396e+04 2.09334e+04 -5.69062e+04 Temperature Pressure (bar) Constr. rmsd 3.22927e+02 -6.77731e+01 1.92822e-04 DD step 1292999 load imb.: force 37.6% Step Time Lambda 1293000 25860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54077e+03 6.93974e+03 1.78489e+01 1.12649e+00 -5.81589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80830e+04 -1.21330e+04 -7.78754e+04 2.09101e+04 -5.69653e+04 Temperature Pressure (bar) Constr. rmsd 3.22567e+02 9.87292e+00 2.10331e-04 DD step 1293999 load imb.: force 36.9% Step Time Lambda 1294000 25880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29891e+03 6.96290e+03 1.14486e+01 3.10474e+00 -5.80438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84058e+04 -1.21102e+04 -7.82835e+04 2.07589e+04 -5.75245e+04 Temperature Pressure (bar) Constr. rmsd 3.20235e+02 7.73408e+01 1.89129e-04 DD step 1294999 load imb.: force 42.4% Step Time Lambda 1295000 25900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42576e+03 6.91167e+03 1.98138e+01 2.75468e-01 -5.77069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87302e+04 -1.21534e+04 -7.82330e+04 2.08525e+04 -5.73804e+04 Temperature Pressure (bar) Constr. rmsd 3.21679e+02 2.81069e+01 1.89203e-04 Writing checkpoint, step 1295175 at Fri Dec 19 18:02:52 2014 DD step 1295999 load imb.: force 36.3% Step Time Lambda 1296000 25920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31664e+03 7.04108e+03 3.91703e+01 3.94183e-01 -5.82398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83465e+04 -1.20817e+04 -7.82707e+04 2.08323e+04 -5.74384e+04 Temperature Pressure (bar) Constr. rmsd 3.21367e+02 -4.25417e+01 1.92318e-04 DD step 1296999 load imb.: force 47.5% Step Time Lambda 1297000 25940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37316e+03 6.92755e+03 2.63835e+01 2.64972e+00 -5.83425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82084e+04 -1.19434e+04 -7.81645e+04 2.05269e+04 -5.76376e+04 Temperature Pressure (bar) Constr. rmsd 3.16655e+02 -1.14848e+01 1.83763e-04 DD step 1297999 load imb.: force 45.8% Step Time Lambda 1298000 25960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30420e+03 6.83336e+03 2.64621e+01 5.36258e+00 -5.79565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80939e+04 -1.21925e+04 -7.80735e+04 2.05257e+04 -5.75478e+04 Temperature Pressure (bar) Constr. rmsd 3.16637e+02 -9.05028e+01 1.88909e-04 DD step 1298999 load imb.: force 41.4% Step Time Lambda 1299000 25980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41033e+03 6.83259e+03 1.31857e+01 1.06958e+00 -5.82802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80819e+04 -1.21134e+04 -7.82183e+04 2.06856e+04 -5.75328e+04 Temperature Pressure (bar) Constr. rmsd 3.19103e+02 -1.13774e+02 1.86351e-04 DD step 1299999 load imb.: force 37.9% Step Time Lambda 1300000 26000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44365e+03 6.96155e+03 2.69090e+01 3.65984e+00 -5.78736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84981e+04 -1.21453e+04 -7.80813e+04 2.07381e+04 -5.73432e+04 Temperature Pressure (bar) Constr. rmsd 3.19914e+02 -1.77480e+01 1.93574e-04 DD step 1300999 load imb.: force 43.5% Step Time Lambda 1301000 26020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48588e+03 6.78895e+03 1.93805e+01 1.31895e+00 -5.78326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79334e+04 -1.20644e+04 -7.75349e+04 2.04993e+04 -5.70356e+04 Temperature Pressure (bar) Constr. rmsd 3.16230e+02 -3.59240e+01 2.05596e-04 DD step 1301999 load imb.: force 44.5% Step Time Lambda 1302000 26040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33156e+03 6.91543e+03 3.01121e+01 1.52454e+00 -5.78477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79133e+04 -1.20097e+04 -7.74921e+04 2.08808e+04 -5.66113e+04 Temperature Pressure (bar) Constr. rmsd 3.22114e+02 3.04503e+01 1.97423e-04 DD step 1302999 load imb.: force 37.7% Step Time Lambda 1303000 26060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48960e+03 6.97120e+03 9.91615e+00 2.98006e+00 -5.82102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83893e+04 -1.21031e+04 -7.82290e+04 2.09103e+04 -5.73187e+04 Temperature Pressure (bar) Constr. rmsd 3.22570e+02 -3.95742e+01 2.04237e-04 DD step 1303999 load imb.: force 40.1% Step Time Lambda 1304000 26080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53993e+03 6.87017e+03 1.47699e+01 2.52247e+00 -5.73823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80852e+04 -1.21343e+04 -7.71744e+04 2.04452e+04 -5.67292e+04 Temperature Pressure (bar) Constr. rmsd 3.15396e+02 -1.88493e+01 2.00636e-04 DD step 1304999 load imb.: force 45.4% Step Time Lambda 1305000 26100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36539e+03 6.99866e+03 1.01937e+01 6.21597e+00 -5.83871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82504e+04 -1.19945e+04 -7.82515e+04 2.06052e+04 -5.76463e+04 Temperature Pressure (bar) Constr. rmsd 3.17864e+02 -2.65654e+01 1.95674e-04 DD step 1305999 load imb.: force 42.9% Step Time Lambda 1306000 26120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27008e+03 6.90268e+03 1.52771e+01 1.58603e+00 -5.76398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79254e+04 -1.19599e+04 -7.73355e+04 2.04151e+04 -5.69204e+04 Temperature Pressure (bar) Constr. rmsd 3.14931e+02 2.79709e+01 1.86649e-04 DD step 1306999 load imb.: force 41.5% Step Time Lambda 1307000 26140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21012e+03 7.06265e+03 1.74276e+01 4.35213e+00 -5.77336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86217e+04 -1.22171e+04 -7.82779e+04 2.07836e+04 -5.74943e+04 Temperature Pressure (bar) Constr. rmsd 3.20615e+02 2.00821e+00 2.02359e-04 DD step 1307999 load imb.: force 43.6% Step Time Lambda 1308000 26160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33730e+03 6.99961e+03 3.36679e+01 1.53887e+00 -5.81255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80516e+04 -1.19961e+04 -7.78011e+04 2.09917e+04 -5.68094e+04 Temperature Pressure (bar) Constr. rmsd 3.23826e+02 4.04014e+01 1.97383e-04 DD step 1308999 load imb.: force 38.0% Step Time Lambda 1309000 26180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32976e+03 6.92078e+03 2.90180e+01 5.05674e+00 -5.79003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78493e+04 -1.19772e+04 -7.74421e+04 2.09610e+04 -5.64811e+04 Temperature Pressure (bar) Constr. rmsd 3.23352e+02 -4.41691e+01 2.18695e-04 DD step 1309999 load imb.: force 44.7% Step Time Lambda 1310000 26200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41668e+03 6.90522e+03 1.64032e+01 6.36660e+00 -5.77569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82282e+04 -1.20766e+04 -7.77170e+04 2.09049e+04 -5.68121e+04 Temperature Pressure (bar) Constr. rmsd 3.22487e+02 4.23015e+01 1.93353e-04 DD step 1310999 load imb.: force 45.5% Step Time Lambda 1311000 26220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60002e+03 6.92582e+03 1.88186e+01 3.82001e+00 -5.78006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81594e+04 -1.20878e+04 -7.74993e+04 2.09352e+04 -5.65641e+04 Temperature Pressure (bar) Constr. rmsd 3.22954e+02 5.63896e+01 1.96332e-04 DD step 1311999 load imb.: force 38.1% Step Time Lambda 1312000 26240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52553e+03 6.76989e+03 2.32406e+01 6.94296e+00 -5.76405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82949e+04 -1.20774e+04 -7.76872e+04 2.03641e+04 -5.73232e+04 Temperature Pressure (bar) Constr. rmsd 3.14143e+02 1.06909e+02 1.90961e-04 DD step 1312999 load imb.: force 41.1% Step Time Lambda 1313000 26260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39587e+03 6.97699e+03 1.78105e+01 1.51695e+00 -5.80879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80703e+04 -1.20761e+04 -7.78421e+04 2.06148e+04 -5.72273e+04 Temperature Pressure (bar) Constr. rmsd 3.18012e+02 6.31224e+01 2.07191e-04 DD step 1313999 load imb.: force 42.4% Step Time Lambda 1314000 26280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67933e+03 6.88183e+03 1.41763e+01 6.02210e-01 -5.78624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80342e+04 -1.21460e+04 -7.74667e+04 2.08775e+04 -5.65892e+04 Temperature Pressure (bar) Constr. rmsd 3.22064e+02 5.43653e+01 2.11708e-04 DD step 1314999 load imb.: force 38.1% Step Time Lambda 1315000 26300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36114e+03 7.05444e+03 1.79597e+01 6.15273e+00 -5.82141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78646e+04 -1.19016e+04 -7.75407e+04 2.08545e+04 -5.66862e+04 Temperature Pressure (bar) Constr. rmsd 3.21710e+02 1.99154e+01 1.93789e-04 DD step 1315999 load imb.: force 41.0% Step Time Lambda 1316000 26320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47052e+03 6.83672e+03 1.98478e+01 2.60298e+00 -5.76924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78462e+04 -1.20021e+04 -7.72109e+04 2.08136e+04 -5.63973e+04 Temperature Pressure (bar) Constr. rmsd 3.21078e+02 -3.45438e+01 1.86915e-04 DD step 1316999 load imb.: force 40.3% Step Time Lambda 1317000 26340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34073e+03 6.85226e+03 1.17036e+01 1.57076e+00 -5.77098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76636e+04 -1.19556e+04 -7.71226e+04 2.09258e+04 -5.61968e+04 Temperature Pressure (bar) Constr. rmsd 3.22810e+02 7.63838e+01 2.06930e-04 DD step 1317999 load imb.: force 39.3% Step Time Lambda 1318000 26360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46459e+03 6.94470e+03 2.59809e+01 1.25595e+00 -5.73424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80296e+04 -1.21415e+04 -7.70770e+04 2.07838e+04 -5.62932e+04 Temperature Pressure (bar) Constr. rmsd 3.20619e+02 -6.03610e+01 1.90520e-04 DD step 1318999 load imb.: force 42.3% Step Time Lambda 1319000 26380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51360e+03 6.92075e+03 3.62800e+01 3.13969e+00 -5.81547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77601e+04 -1.19640e+04 -7.74050e+04 2.02911e+04 -5.71139e+04 Temperature Pressure (bar) Constr. rmsd 3.13018e+02 -8.95065e+00 1.99158e-04 DD step 1319999 load imb.: force 37.1% Step Time Lambda 1320000 26400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28405e+03 7.00195e+03 2.62488e+01 1.42919e+00 -5.80154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78804e+04 -1.19273e+04 -7.75095e+04 2.06077e+04 -5.69017e+04 Temperature Pressure (bar) Constr. rmsd 3.17903e+02 -8.38537e+00 1.94278e-04 DD step 1320999 load imb.: force 36.2% Step Time Lambda 1321000 26420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45121e+03 6.95488e+03 2.32739e+01 1.25145e+00 -5.81102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79030e+04 -1.20072e+04 -7.75898e+04 2.07376e+04 -5.68522e+04 Temperature Pressure (bar) Constr. rmsd 3.19906e+02 -3.56563e+01 1.85076e-04 DD step 1321999 load imb.: force 37.9% Step Time Lambda 1322000 26440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31532e+03 7.08067e+03 1.18086e+01 3.83043e+00 -5.78612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81300e+04 -1.21845e+04 -7.77640e+04 2.11829e+04 -5.65810e+04 Temperature Pressure (bar) Constr. rmsd 3.26776e+02 2.03033e+00 1.98798e-04 DD step 1322999 load imb.: force 36.9% Step Time Lambda 1323000 26460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22055e+03 6.90771e+03 2.69980e+01 3.23316e+00 -5.78803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81647e+04 -1.20287e+04 -7.79152e+04 2.04265e+04 -5.74887e+04 Temperature Pressure (bar) Constr. rmsd 3.15106e+02 -6.67758e+01 1.92443e-04 DD step 1323999 load imb.: force 45.1% Step Time Lambda 1324000 26480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43324e+03 6.91701e+03 2.02504e+01 3.86159e+00 -5.76640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80690e+04 -1.20652e+04 -7.74238e+04 2.08718e+04 -5.65521e+04 Temperature Pressure (bar) Constr. rmsd 3.21975e+02 6.98026e+00 2.14955e-04 DD step 1324999 load imb.: force 39.0% Step Time Lambda 1325000 26500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28814e+03 7.03069e+03 4.17428e+01 4.05899e-01 -5.76230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87631e+04 -1.21783e+04 -7.82034e+04 2.03697e+04 -5.78337e+04 Temperature Pressure (bar) Constr. rmsd 3.14231e+02 -1.93042e+01 1.88368e-04 DD step 1325999 load imb.: force 39.6% Step Time Lambda 1326000 26520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45279e+03 7.08961e+03 2.17163e+01 4.07087e+00 -5.81013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81385e+04 -1.22302e+04 -7.79018e+04 2.06070e+04 -5.72948e+04 Temperature Pressure (bar) Constr. rmsd 3.17891e+02 3.33988e+01 2.01191e-04 DD step 1326999 load imb.: force 35.5% Step Time Lambda 1327000 26540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32351e+03 6.90459e+03 2.08930e+01 6.32089e+00 -5.78424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84358e+04 -1.20180e+04 -7.80409e+04 2.07734e+04 -5.72674e+04 Temperature Pressure (bar) Constr. rmsd 3.20459e+02 5.33836e+01 1.90698e-04 DD step 1327999 load imb.: force 37.1% Step Time Lambda 1328000 26560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25304e+03 6.95018e+03 9.14290e+00 1.86152e+00 -5.76810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84790e+04 -1.21489e+04 -7.80946e+04 2.07195e+04 -5.73751e+04 Temperature Pressure (bar) Constr. rmsd 3.19627e+02 3.54473e+01 1.89083e-04 DD step 1328999 load imb.: force 38.8% Step Time Lambda 1329000 26580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24505e+03 6.97462e+03 1.88453e+01 1.03479e+00 -5.79354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80542e+04 -1.19951e+04 -7.77452e+04 2.08898e+04 -5.68554e+04 Temperature Pressure (bar) Constr. rmsd 3.22254e+02 -4.17055e+01 2.05107e-04 DD step 1329999 load imb.: force 35.2% Step Time Lambda 1330000 26600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20648e+03 6.95420e+03 1.97783e+01 4.86593e+00 -5.77701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82506e+04 -1.20271e+04 -7.78625e+04 2.03607e+04 -5.75017e+04 Temperature Pressure (bar) Constr. rmsd 3.14092e+02 -1.47327e+01 1.86005e-04 DD step 1330999 load imb.: force 39.5% Step Time Lambda 1331000 26620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35092e+03 6.92952e+03 3.32437e+01 2.22879e+00 -5.81202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82505e+04 -1.20101e+04 -7.80649e+04 2.05505e+04 -5.75144e+04 Temperature Pressure (bar) Constr. rmsd 3.17020e+02 -1.30168e+01 2.02129e-04 DD step 1331999 load imb.: force 39.0% Step Time Lambda 1332000 26640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38452e+03 6.75794e+03 1.84903e+01 3.10229e+00 -5.73977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81971e+04 -1.20251e+04 -7.74559e+04 2.07652e+04 -5.66906e+04 Temperature Pressure (bar) Constr. rmsd 3.20332e+02 1.16879e+02 1.99755e-04 DD step 1332999 load imb.: force 41.4% Step Time Lambda 1333000 26660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40917e+03 6.75449e+03 1.21450e+01 3.10859e+00 -5.81398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80014e+04 -1.19732e+04 -7.79355e+04 2.11984e+04 -5.67371e+04 Temperature Pressure (bar) Constr. rmsd 3.27015e+02 -1.07363e+02 1.90882e-04 DD step 1333999 load imb.: force 45.7% Step Time Lambda 1334000 26680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43003e+03 6.82828e+03 1.58170e+01 1.86758e+00 -5.80099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79093e+04 -1.21687e+04 -7.78119e+04 2.10440e+04 -5.67680e+04 Temperature Pressure (bar) Constr. rmsd 3.24632e+02 2.64694e+01 1.87380e-04 DD step 1334999 load imb.: force 38.0% Step Time Lambda 1335000 26700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44574e+03 6.89300e+03 1.01350e+01 9.31744e-01 -5.79246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83874e+04 -1.20606e+04 -7.80228e+04 2.05752e+04 -5.74476e+04 Temperature Pressure (bar) Constr. rmsd 3.17401e+02 3.29290e+01 1.93894e-04 DD step 1335999 load imb.: force 38.8% Step Time Lambda 1336000 26720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43333e+03 6.87470e+03 1.53310e+01 2.79476e+00 -5.78016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80968e+04 -1.19857e+04 -7.75579e+04 2.06530e+04 -5.69049e+04 Temperature Pressure (bar) Constr. rmsd 3.18601e+02 -5.12659e+01 1.79176e-04 DD step 1336999 load imb.: force 36.2% Step Time Lambda 1337000 26740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48912e+03 6.75378e+03 3.01783e+01 6.61209e+00 -5.78130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81138e+04 -1.18885e+04 -7.75357e+04 2.13526e+04 -5.61831e+04 Temperature Pressure (bar) Constr. rmsd 3.29393e+02 -1.47151e+01 1.91776e-04 DD step 1337999 load imb.: force 40.5% Step Time Lambda 1338000 26760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42193e+03 6.81160e+03 2.07740e+01 1.88386e+00 -5.79790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83223e+04 -1.20914e+04 -7.81365e+04 2.10838e+04 -5.70528e+04 Temperature Pressure (bar) Constr. rmsd 3.25246e+02 9.11560e+01 1.85595e-04 DD step 1338999 load imb.: force 41.5% Step Time Lambda 1339000 26780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56166e+03 6.98852e+03 3.48160e+01 5.67804e+00 -5.74050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84758e+04 -1.23537e+04 -7.76439e+04 2.10953e+04 -5.65486e+04 Temperature Pressure (bar) Constr. rmsd 3.25424e+02 -5.78029e+01 2.03780e-04 DD step 1339999 load imb.: force 38.6% Step Time Lambda 1340000 26800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54630e+03 6.87842e+03 2.22581e+01 2.39830e+00 -5.82047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77754e+04 -1.19935e+04 -7.75242e+04 2.10686e+04 -5.64556e+04 Temperature Pressure (bar) Constr. rmsd 3.25012e+02 -2.27969e+01 1.82573e-04 DD step 1340999 load imb.: force 38.4% Step Time Lambda 1341000 26820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42905e+03 6.98250e+03 1.79602e+01 2.34928e+00 -5.78647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87161e+04 -1.23454e+04 -7.84944e+04 2.07863e+04 -5.77081e+04 Temperature Pressure (bar) Constr. rmsd 3.20657e+02 9.69978e+00 2.00263e-04 DD step 1341999 load imb.: force 39.2% Step Time Lambda 1342000 26840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49198e+03 6.99806e+03 1.35574e+01 2.58534e+00 -5.77138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83573e+04 -1.21974e+04 -7.77624e+04 2.06126e+04 -5.71497e+04 Temperature Pressure (bar) Constr. rmsd 3.17978e+02 6.91057e+01 2.02756e-04 DD step 1342999 load imb.: force 41.4% Step Time Lambda 1343000 26860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38992e+03 7.05301e+03 1.33383e+01 1.37769e+00 -5.76728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84547e+04 -1.21473e+04 -7.78172e+04 2.08326e+04 -5.69846e+04 Temperature Pressure (bar) Constr. rmsd 3.21371e+02 -2.08844e+01 2.09006e-04 DD step 1343999 load imb.: force 47.6% Step Time Lambda 1344000 26880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43047e+03 6.93090e+03 2.12773e+01 3.26491e+00 -5.76806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81498e+04 -1.20679e+04 -7.75124e+04 2.09223e+04 -5.65900e+04 Temperature Pressure (bar) Constr. rmsd 3.22755e+02 -3.14922e+01 1.88295e-04 DD step 1344999 load imb.: force 37.1% Step Time Lambda 1345000 26900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17653e+03 7.11965e+03 1.62309e+01 3.58988e+00 -5.74958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82327e+04 -1.20537e+04 -7.74662e+04 2.07863e+04 -5.66798e+04 Temperature Pressure (bar) Constr. rmsd 3.20658e+02 1.62068e+01 1.90052e-04 DD step 1345999 load imb.: force 36.9% Step Time Lambda 1346000 26920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20077e+03 6.96337e+03 1.32549e+01 1.18024e+00 -5.81865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82016e+04 -1.20115e+04 -7.82211e+04 2.05781e+04 -5.76430e+04 Temperature Pressure (bar) Constr. rmsd 3.17446e+02 -3.03495e+01 1.97265e-04 DD step 1346999 load imb.: force 37.3% Step Time Lambda 1347000 26940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36680e+03 6.82320e+03 1.76799e+01 2.24518e+00 -5.79703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81287e+04 -1.20746e+04 -7.79637e+04 2.04507e+04 -5.75129e+04 Temperature Pressure (bar) Constr. rmsd 3.15480e+02 -1.09420e+01 1.97241e-04 DD step 1347999 load imb.: force 44.5% Step Time Lambda 1348000 26960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42129e+03 6.89609e+03 2.28458e+01 2.00027e+00 -5.79383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83815e+04 -1.21608e+04 -7.81383e+04 2.06868e+04 -5.74516e+04 Temperature Pressure (bar) Constr. rmsd 3.19121e+02 -2.99629e+01 1.93427e-04 DD step 1348999 load imb.: force 39.7% Step Time Lambda 1349000 26980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26470e+03 6.95006e+03 1.34383e+01 3.20862e+00 -5.78601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78781e+04 -1.20052e+04 -7.75121e+04 2.06012e+04 -5.69109e+04 Temperature Pressure (bar) Constr. rmsd 3.17801e+02 2.94841e+01 1.74277e-04 DD step 1349999 load imb.: force 46.7% Step Time Lambda 1350000 27000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63657e+03 6.75102e+03 1.33516e+01 4.44330e+00 -5.80292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81857e+04 -1.20979e+04 -7.79074e+04 2.03396e+04 -5.75678e+04 Temperature Pressure (bar) Constr. rmsd 3.13766e+02 -7.09516e+00 1.87425e-04 DD step 1350999 load imb.: force 38.6% Step Time Lambda 1351000 27020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52867e+03 6.90123e+03 1.67818e+01 2.47172e+00 -5.80905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82514e+04 -1.22013e+04 -7.80940e+04 2.05126e+04 -5.75814e+04 Temperature Pressure (bar) Constr. rmsd 3.16434e+02 -4.84859e+01 1.97154e-04 DD step 1351999 load imb.: force 37.2% Step Time Lambda 1352000 27040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50660e+03 7.01577e+03 1.80585e+01 2.99992e+00 -5.74247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81663e+04 -1.21360e+04 -7.71836e+04 2.02801e+04 -5.69034e+04 Temperature Pressure (bar) Constr. rmsd 3.12849e+02 -4.23527e+01 2.02900e-04 DD step 1352999 load imb.: force 37.2% Step Time Lambda 1353000 27060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26316e+03 6.79071e+03 2.79715e+01 4.34448e+00 -5.78938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82544e+04 -1.20353e+04 -7.80974e+04 2.09741e+04 -5.71233e+04 Temperature Pressure (bar) Constr. rmsd 3.23554e+02 -3.47137e+01 1.97694e-04 DD step 1353999 load imb.: force 37.0% Step Time Lambda 1354000 27080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52642e+03 6.91946e+03 1.77190e+01 2.31475e+00 -5.76807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83138e+04 -1.20918e+04 -7.76204e+04 2.06159e+04 -5.70045e+04 Temperature Pressure (bar) Constr. rmsd 3.18028e+02 1.31877e+01 2.10284e-04 DD step 1354999 load imb.: force 33.0% Step Time Lambda 1355000 27100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42876e+03 6.71401e+03 1.82852e+01 1.68021e+00 -5.81183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77283e+04 -1.20087e+04 -7.76925e+04 2.07329e+04 -5.69596e+04 Temperature Pressure (bar) Constr. rmsd 3.19834e+02 -6.69815e+01 1.91683e-04 DD step 1355999 load imb.: force 31.5% Step Time Lambda 1356000 27120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49783e+03 6.78061e+03 2.25030e+01 9.30961e-01 -5.79600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80462e+04 -1.19923e+04 -7.76966e+04 2.05223e+04 -5.71743e+04 Temperature Pressure (bar) Constr. rmsd 3.16585e+02 4.52283e+01 1.99950e-04 DD step 1356999 load imb.: force 40.7% Step Time Lambda 1357000 27140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37626e+03 7.06801e+03 1.56836e+01 2.79961e+00 -5.78661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85946e+04 -1.21141e+04 -7.81120e+04 2.05491e+04 -5.75629e+04 Temperature Pressure (bar) Constr. rmsd 3.16998e+02 -5.41326e+01 1.89862e-04 DD step 1357999 load imb.: force 37.2% Step Time Lambda 1358000 27160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42931e+03 6.78787e+03 1.93885e+01 4.70593e+00 -5.80086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74197e+04 -1.19982e+04 -7.71853e+04 2.08383e+04 -5.63470e+04 Temperature Pressure (bar) Constr. rmsd 3.21459e+02 -9.97184e+01 1.97318e-04 DD step 1358999 load imb.: force 37.4% Step Time Lambda 1359000 27180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37411e+03 6.88529e+03 1.66892e+01 2.21772e+00 -5.79357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79020e+04 -1.19197e+04 -7.74792e+04 2.03551e+04 -5.71240e+04 Temperature Pressure (bar) Constr. rmsd 3.14006e+02 9.68690e+01 1.78386e-04 DD step 1359999 load imb.: force 39.8% Step Time Lambda 1360000 27200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53581e+03 6.80730e+03 1.13520e+01 5.87821e+00 -5.81798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78698e+04 -1.20379e+04 -7.77272e+04 2.08068e+04 -5.69205e+04 Temperature Pressure (bar) Constr. rmsd 3.20973e+02 1.81805e+01 1.91365e-04 DD step 1360999 load imb.: force 36.8% Step Time Lambda 1361000 27220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25199e+03 6.86536e+03 1.73998e+01 3.61820e+00 -5.75380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82768e+04 -1.20672e+04 -7.77437e+04 2.11999e+04 -5.65438e+04 Temperature Pressure (bar) Constr. rmsd 3.27038e+02 3.52039e+01 1.93826e-04 DD step 1361999 load imb.: force 45.9% Step Time Lambda 1362000 27240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48689e+03 6.93804e+03 2.49386e+01 2.90066e+00 -5.78829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83550e+04 -1.21219e+04 -7.79070e+04 2.06277e+04 -5.72793e+04 Temperature Pressure (bar) Constr. rmsd 3.18210e+02 -1.28051e+02 1.92174e-04 DD step 1362999 load imb.: force 43.5% Step Time Lambda 1363000 27260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42480e+03 6.88290e+03 2.80643e+01 1.97090e+00 -5.82272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77211e+04 -1.19119e+04 -7.75224e+04 2.09310e+04 -5.65914e+04 Temperature Pressure (bar) Constr. rmsd 3.22890e+02 -1.01121e+02 1.86420e-04 DD step 1363999 load imb.: force 38.1% Step Time Lambda 1364000 27280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23331e+03 7.01475e+03 2.44822e+01 9.16994e+00 -5.82234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81070e+04 -1.20829e+04 -7.81315e+04 2.08815e+04 -5.72501e+04 Temperature Pressure (bar) Constr. rmsd 3.22125e+02 -7.60117e+01 1.84642e-04 DD step 1364999 load imb.: force 45.6% Step Time Lambda 1365000 27300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35714e+03 7.06601e+03 1.17216e+01 6.63662e+00 -5.79345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84437e+04 -1.19975e+04 -7.79341e+04 2.08538e+04 -5.70803e+04 Temperature Pressure (bar) Constr. rmsd 3.21699e+02 -7.22753e+01 1.94680e-04 DD step 1365999 load imb.: force 39.1% Step Time Lambda 1366000 27320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33610e+03 6.95451e+03 1.53600e+01 2.06749e+00 -5.76284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82336e+04 -1.20591e+04 -7.76131e+04 2.06271e+04 -5.69860e+04 Temperature Pressure (bar) Constr. rmsd 3.18201e+02 1.88642e+01 1.89949e-04 DD step 1366999 load imb.: force 39.7% Step Time Lambda 1367000 27340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37986e+03 6.96453e+03 1.52115e+01 3.07329e+00 -5.82243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82470e+04 -1.19753e+04 -7.80840e+04 2.04151e+04 -5.76689e+04 Temperature Pressure (bar) Constr. rmsd 3.14931e+02 -1.34145e+02 2.09634e-04 DD step 1367999 load imb.: force 36.4% Step Time Lambda 1368000 27360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35341e+03 6.86560e+03 1.57017e+01 2.33740e-01 -5.83639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77105e+04 -1.19681e+04 -7.78076e+04 2.08416e+04 -5.69660e+04 Temperature Pressure (bar) Constr. rmsd 3.21510e+02 -1.35140e+02 1.91890e-04 DD step 1368999 load imb.: force 40.1% Step Time Lambda 1369000 27380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67667e+03 6.96554e+03 2.05699e+01 3.12115e+00 -5.79362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86613e+04 -1.22639e+04 -7.81954e+04 2.07028e+04 -5.74927e+04 Temperature Pressure (bar) Constr. rmsd 3.19369e+02 2.06549e+01 1.81639e-04 DD step 1369999 load imb.: force 41.8% Step Time Lambda 1370000 27400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38389e+03 7.00287e+03 2.40978e+01 5.53850e+00 -5.79563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83907e+04 -1.20455e+04 -7.79762e+04 2.07401e+04 -5.72361e+04 Temperature Pressure (bar) Constr. rmsd 3.19945e+02 4.69041e+01 1.87224e-04 DD step 1370999 load imb.: force 39.7% Step Time Lambda 1371000 27420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37273e+03 7.04198e+03 1.90837e+01 5.98568e+00 -5.79704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81481e+04 -1.20814e+04 -7.77601e+04 2.08465e+04 -5.69137e+04 Temperature Pressure (bar) Constr. rmsd 3.21585e+02 -8.80877e+01 2.01924e-04 DD step 1371999 load imb.: force 39.5% Step Time Lambda 1372000 27440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47509e+03 7.05163e+03 2.48773e+01 3.13664e+00 -5.78499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83794e+04 -1.21590e+04 -7.78336e+04 2.08821e+04 -5.69515e+04 Temperature Pressure (bar) Constr. rmsd 3.22135e+02 1.25363e+01 1.89266e-04 DD step 1372999 load imb.: force 39.1% Step Time Lambda 1373000 27460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61412e+03 6.79718e+03 1.33688e+01 4.14742e-01 -5.80525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81987e+04 -1.21533e+04 -7.79795e+04 2.08555e+04 -5.71239e+04 Temperature Pressure (bar) Constr. rmsd 3.21725e+02 -3.23456e+01 2.08217e-04 DD step 1373999 load imb.: force 40.4% Step Time Lambda 1374000 27480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26784e+03 7.03536e+03 1.62202e+01 6.44430e+00 -5.80769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82523e+04 -1.21414e+04 -7.81446e+04 2.08675e+04 -5.72772e+04 Temperature Pressure (bar) Constr. rmsd 3.21909e+02 2.93989e+01 1.91451e-04 DD step 1374999 load imb.: force 42.7% Step Time Lambda 1375000 27500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38611e+03 6.67725e+03 1.59812e+01 1.47534e+00 -5.79687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77818e+04 -1.19676e+04 -7.76372e+04 2.11733e+04 -5.64639e+04 Temperature Pressure (bar) Constr. rmsd 3.26627e+02 -4.47902e+01 2.03263e-04 DD step 1375999 load imb.: force 40.4% Step Time Lambda 1376000 27520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61489e+03 7.01077e+03 1.42056e+01 3.33737e+00 -5.78590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84073e+04 -1.21583e+04 -7.77814e+04 2.09910e+04 -5.67904e+04 Temperature Pressure (bar) Constr. rmsd 3.23815e+02 -3.01798e+00 2.11197e-04 DD step 1376999 load imb.: force 41.3% Step Time Lambda 1377000 27540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37352e+03 6.85766e+03 2.49330e+01 3.20459e+00 -5.75577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78762e+04 -1.19988e+04 -7.71734e+04 2.08864e+04 -5.62869e+04 Temperature Pressure (bar) Constr. rmsd 3.22202e+02 -5.44051e+01 1.87635e-04 DD step 1377999 load imb.: force 38.3% Step Time Lambda 1378000 27560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58905e+03 6.74852e+03 2.00773e+01 4.10669e+00 -5.79365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81885e+04 -1.20786e+04 -7.78417e+04 2.07537e+04 -5.70880e+04 Temperature Pressure (bar) Constr. rmsd 3.20154e+02 1.12865e+02 1.98925e-04 DD step 1378999 load imb.: force 52.8% Step Time Lambda 1379000 27580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56447e+03 6.93495e+03 2.33138e+01 2.65930e+00 -5.80422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85985e+04 -1.21157e+04 -7.82310e+04 2.04446e+04 -5.77864e+04 Temperature Pressure (bar) Constr. rmsd 3.15386e+02 3.58480e+01 1.85200e-04 DD step 1379999 load imb.: force 46.4% Step Time Lambda 1380000 27600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50975e+03 6.96493e+03 3.55556e+01 5.18461e+00 -5.81460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78788e+04 -1.20483e+04 -7.75577e+04 2.10793e+04 -5.64784e+04 Temperature Pressure (bar) Constr. rmsd 3.25177e+02 -1.39184e+02 1.85447e-04 DD step 1380999 load imb.: force 48.8% Step Time Lambda 1381000 27620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56241e+03 7.15260e+03 2.37329e+01 3.91479e+00 -5.84314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85636e+04 -1.21950e+04 -7.84473e+04 2.08845e+04 -5.75629e+04 Temperature Pressure (bar) Constr. rmsd 3.22171e+02 -5.72151e+01 1.82764e-04 DD step 1381999 load imb.: force 38.9% Step Time Lambda 1382000 27640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17498e+03 6.96559e+03 2.88549e+01 2.63983e+00 -5.81433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82495e+04 -1.20912e+04 -7.83119e+04 2.07428e+04 -5.75691e+04 Temperature Pressure (bar) Constr. rmsd 3.19985e+02 -4.50132e+01 1.80394e-04 DD step 1382999 load imb.: force 36.4% Step Time Lambda 1383000 27660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24938e+03 6.90021e+03 1.70609e+01 2.55826e+00 -5.83320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87432e+04 -1.21638e+04 -7.90698e+04 2.07335e+04 -5.83363e+04 Temperature Pressure (bar) Constr. rmsd 3.19842e+02 1.96689e+01 1.88315e-04 DD step 1383999 load imb.: force 37.5% Step Time Lambda 1384000 27680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33544e+03 6.93028e+03 3.02654e+01 2.24751e+00 -5.77748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80673e+04 -1.19418e+04 -7.74857e+04 2.05662e+04 -5.69195e+04 Temperature Pressure (bar) Constr. rmsd 3.17262e+02 7.35573e+01 1.99935e-04 DD step 1384999 load imb.: force 40.8% Step Time Lambda 1385000 27700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53451e+03 6.94396e+03 2.02040e+01 2.90469e+00 -5.82969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83911e+04 -1.22029e+04 -7.83893e+04 2.11531e+04 -5.72362e+04 Temperature Pressure (bar) Constr. rmsd 3.26316e+02 -3.81025e+00 1.89748e-04 DD step 1385999 load imb.: force 40.4% Step Time Lambda 1386000 27720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60896e+03 7.00029e+03 3.04290e+01 4.91653e+00 -5.81627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83204e+04 -1.21897e+04 -7.80282e+04 2.09651e+04 -5.70631e+04 Temperature Pressure (bar) Constr. rmsd 3.23415e+02 -8.10534e+01 1.98503e-04 DD step 1386999 load imb.: force 38.1% Step Time Lambda 1387000 27740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29800e+03 6.87360e+03 1.22576e+01 2.04460e+00 -5.80005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82680e+04 -1.19816e+04 -7.80642e+04 2.08960e+04 -5.71682e+04 Temperature Pressure (bar) Constr. rmsd 3.22349e+02 -2.71787e+01 2.00865e-04 DD step 1387999 load imb.: force 39.9% Step Time Lambda 1388000 27760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45159e+03 6.69646e+03 2.98594e+01 3.29243e+00 -5.79158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80943e+04 -1.20976e+04 -7.79264e+04 2.09611e+04 -5.69653e+04 Temperature Pressure (bar) Constr. rmsd 3.23354e+02 5.86410e-01 1.81839e-04 DD step 1388999 load imb.: force 40.6% Step Time Lambda 1389000 27780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63549e+03 6.93162e+03 1.75624e+01 7.43868e+00 -5.77588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82853e+04 -1.20371e+04 -7.74892e+04 2.11779e+04 -5.63113e+04 Temperature Pressure (bar) Constr. rmsd 3.26698e+02 -4.25624e+01 1.99539e-04 DD step 1389999 load imb.: force 35.0% Step Time Lambda 1390000 27800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41540e+03 6.94148e+03 1.05285e+01 3.17578e+00 -5.80727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79779e+04 -1.19949e+04 -7.76749e+04 2.07845e+04 -5.68904e+04 Temperature Pressure (bar) Constr. rmsd 3.20630e+02 3.43312e+01 2.02374e-04 DD step 1390999 load imb.: force 43.2% Step Time Lambda 1391000 27820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39216e+03 6.81507e+03 1.71821e+01 7.08252e+00 -5.81097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78524e+04 -1.19976e+04 -7.77282e+04 2.09424e+04 -5.67858e+04 Temperature Pressure (bar) Constr. rmsd 3.23065e+02 1.13160e+01 2.03009e-04 DD step 1391999 load imb.: force 37.9% Step Time Lambda 1392000 27840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47200e+03 6.91728e+03 1.33861e+01 3.34577e+00 -5.81930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78983e+04 -1.21936e+04 -7.78789e+04 2.11363e+04 -5.67426e+04 Temperature Pressure (bar) Constr. rmsd 3.26056e+02 4.56733e+00 1.88953e-04 DD step 1392999 load imb.: force 37.1% Step Time Lambda 1393000 27860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27192e+03 7.11153e+03 2.15505e+01 6.94698e-01 -5.79689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85601e+04 -1.21478e+04 -7.82711e+04 2.05552e+04 -5.77159e+04 Temperature Pressure (bar) Constr. rmsd 3.17092e+02 -3.32279e+01 1.86279e-04 DD step 1393999 load imb.: force 38.3% Step Time Lambda 1394000 27880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38580e+03 6.73454e+03 1.38723e+01 4.18066e+00 -5.82113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81110e+04 -1.18779e+04 -7.80618e+04 2.06548e+04 -5.74070e+04 Temperature Pressure (bar) Constr. rmsd 3.18628e+02 4.15907e+01 1.96282e-04 DD step 1394999 load imb.: force 35.8% Step Time Lambda 1395000 27900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52908e+03 6.86454e+03 1.76318e+01 1.38222e+01 -5.80494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84018e+04 -1.21219e+04 -7.81480e+04 2.10415e+04 -5.71065e+04 Temperature Pressure (bar) Constr. rmsd 3.24594e+02 2.14270e+01 2.06975e-04 DD step 1395999 load imb.: force 37.1% Step Time Lambda 1396000 27920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44060e+03 6.94484e+03 2.61547e+01 5.81316e+00 -5.76756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79987e+04 -1.20901e+04 -7.73469e+04 2.12367e+04 -5.61103e+04 Temperature Pressure (bar) Constr. rmsd 3.27605e+02 -2.25814e+01 1.95049e-04 DD step 1396999 load imb.: force 34.8% Step Time Lambda 1397000 27940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18128e+03 6.87138e+03 1.34971e+01 7.93925e+00 -5.82965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81505e+04 -1.18951e+04 -7.82680e+04 2.09087e+04 -5.73592e+04 Temperature Pressure (bar) Constr. rmsd 3.22546e+02 -5.68162e+01 1.97338e-04 DD step 1397999 load imb.: force 41.2% Step Time Lambda 1398000 27960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16364e+03 7.03377e+03 9.86413e+00 2.35543e+00 -5.82314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82411e+04 -1.20990e+04 -7.83619e+04 2.07276e+04 -5.76343e+04 Temperature Pressure (bar) Constr. rmsd 3.19751e+02 -1.53891e+01 1.89809e-04 DD step 1398999 load imb.: force 37.3% Step Time Lambda 1399000 27980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39662e+03 6.97929e+03 2.37128e+01 1.86990e+00 -5.81286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84868e+04 -1.22083e+04 -7.84222e+04 2.10094e+04 -5.74129e+04 Temperature Pressure (bar) Constr. rmsd 3.24098e+02 6.42341e+01 1.86137e-04 DD step 1399999 load imb.: force 35.4% Step Time Lambda 1400000 28000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48407e+03 6.90160e+03 2.41522e+01 4.63526e+00 -5.81042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78467e+04 -1.20711e+04 -7.76075e+04 2.07949e+04 -5.68126e+04 Temperature Pressure (bar) Constr. rmsd 3.20789e+02 2.90224e+01 1.97149e-04 DD step 1400999 load imb.: force 41.4% Step Time Lambda 1401000 28020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64278e+03 6.95522e+03 1.19529e+01 2.34847e+00 -5.79443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81695e+04 -1.21426e+04 -7.76441e+04 2.04017e+04 -5.72424e+04 Temperature Pressure (bar) Constr. rmsd 3.14724e+02 -1.51946e+01 1.89717e-04 DD step 1401999 load imb.: force 36.5% Step Time Lambda 1402000 28040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34157e+03 6.79919e+03 2.65254e+01 1.67638e+00 -5.79856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85263e+04 -1.22132e+04 -7.85561e+04 2.05794e+04 -5.79768e+04 Temperature Pressure (bar) Constr. rmsd 3.17465e+02 6.08869e+01 1.93534e-04 DD step 1402999 load imb.: force 36.4% Step Time Lambda 1403000 28060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19585e+03 6.75338e+03 1.76859e+01 6.91685e-01 -5.75417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85477e+04 -1.20227e+04 -7.81445e+04 2.03049e+04 -5.78396e+04 Temperature Pressure (bar) Constr. rmsd 3.13231e+02 8.99271e+01 1.90543e-04 DD step 1403999 load imb.: force 37.0% Step Time Lambda 1404000 28080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46681e+03 7.06251e+03 2.47033e+01 2.12369e+00 -5.82226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83454e+04 -1.20995e+04 -7.81113e+04 2.09306e+04 -5.71807e+04 Temperature Pressure (bar) Constr. rmsd 3.22884e+02 -1.62967e+01 2.04269e-04 DD step 1404999 load imb.: force 44.8% Step Time Lambda 1405000 28100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46951e+03 6.93808e+03 1.56963e+01 4.66429e+00 -5.81238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82346e+04 -1.20566e+04 -7.79871e+04 2.09726e+04 -5.70145e+04 Temperature Pressure (bar) Constr. rmsd 3.23531e+02 1.46170e+02 2.09241e-04 DD step 1405999 load imb.: force 39.4% Step Time Lambda 1406000 28120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31076e+03 6.89295e+03 2.81420e+01 1.45403e+00 -5.80738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76484e+04 -1.19136e+04 -7.74025e+04 2.08987e+04 -5.65038e+04 Temperature Pressure (bar) Constr. rmsd 3.22390e+02 -2.20288e+01 1.92818e-04 DD step 1406999 load imb.: force 38.5% Step Time Lambda 1407000 28140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37121e+03 6.97836e+03 1.38297e+01 2.86819e+00 -5.82809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80267e+04 -1.19116e+04 -7.78529e+04 2.08046e+04 -5.70483e+04 Temperature Pressure (bar) Constr. rmsd 3.20939e+02 2.70268e+01 1.86318e-04 DD step 1407999 load imb.: force 39.9% Step Time Lambda 1408000 28160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42801e+03 6.91543e+03 2.31433e+01 3.59302e+00 -5.77454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82867e+04 -1.20804e+04 -7.77423e+04 2.04968e+04 -5.72455e+04 Temperature Pressure (bar) Constr. rmsd 3.16191e+02 4.81398e+01 1.96288e-04 DD step 1408999 load imb.: force 36.8% Step Time Lambda 1409000 28180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25131e+03 6.84256e+03 1.62353e+01 2.45680e+00 -5.80255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83504e+04 -1.19042e+04 -7.81675e+04 2.11169e+04 -5.70505e+04 Temperature Pressure (bar) Constr. rmsd 3.25758e+02 2.55460e+01 1.91376e-04 DD step 1409999 load imb.: force 45.5% Step Time Lambda 1410000 28200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40836e+03 6.84202e+03 1.53088e+01 5.38931e+00 -5.79477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82501e+04 -1.19380e+04 -7.78647e+04 2.13302e+04 -5.65346e+04 Temperature Pressure (bar) Constr. rmsd 3.29047e+02 3.84565e+01 1.91392e-04 DD step 1410999 load imb.: force 43.6% Step Time Lambda 1411000 28220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51090e+03 6.72738e+03 1.80743e+01 4.31437e+00 -5.82126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78347e+04 -1.19937e+04 -7.77803e+04 2.12095e+04 -5.65708e+04 Temperature Pressure (bar) Constr. rmsd 3.27185e+02 -4.94210e+01 1.94220e-04 DD step 1411999 load imb.: force 39.9% Step Time Lambda 1412000 28240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18788e+03 7.16267e+03 2.25453e+01 3.76357e+00 -5.78688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82415e+04 -1.21023e+04 -7.78357e+04 2.10455e+04 -5.67902e+04 Temperature Pressure (bar) Constr. rmsd 3.24656e+02 1.98930e+01 2.03104e-04 DD step 1412999 load imb.: force 41.5% Step Time Lambda 1413000 28260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38456e+03 6.86771e+03 3.02331e+01 5.11916e+00 -5.83539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78553e+04 -1.20683e+04 -7.79899e+04 2.05289e+04 -5.74610e+04 Temperature Pressure (bar) Constr. rmsd 3.16686e+02 -5.63298e+01 2.02103e-04 DD step 1413999 load imb.: force 40.5% Step Time Lambda 1414000 28280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48325e+03 6.87377e+03 2.78360e+01 4.58307e+00 -5.78572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82931e+04 -1.20334e+04 -7.77942e+04 2.06905e+04 -5.71038e+04 Temperature Pressure (bar) Constr. rmsd 3.19179e+02 -2.92784e+01 1.82533e-04 DD step 1414999 load imb.: force 39.8% Step Time Lambda 1415000 28300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45811e+03 6.70687e+03 1.82753e+01 3.95490e+00 -5.82067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79530e+04 -1.20672e+04 -7.80397e+04 2.07134e+04 -5.73263e+04 Temperature Pressure (bar) Constr. rmsd 3.19533e+02 -5.28284e+01 2.06785e-04 DD step 1415999 load imb.: force 42.8% Step Time Lambda 1416000 28320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14477e+03 7.08007e+03 1.67479e+01 4.42030e+00 -5.83954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83616e+04 -1.21046e+04 -7.86156e+04 2.10105e+04 -5.76051e+04 Temperature Pressure (bar) Constr. rmsd 3.24116e+02 1.45936e+01 2.13215e-04 DD step 1416999 load imb.: force 39.3% Step Time Lambda 1417000 28340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47382e+03 6.89424e+03 1.34560e+01 1.73380e+00 -5.82603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81657e+04 -1.21245e+04 -7.81673e+04 2.08664e+04 -5.73008e+04 Temperature Pressure (bar) Constr. rmsd 3.21893e+02 -2.54236e+01 1.97427e-04 DD step 1417999 load imb.: force 47.6% Step Time Lambda 1418000 28360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39792e+03 6.92666e+03 3.06248e+01 4.48243e+00 -5.78775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84248e+04 -1.20386e+04 -7.79811e+04 2.09223e+04 -5.70588e+04 Temperature Pressure (bar) Constr. rmsd 3.22755e+02 5.76105e+01 2.17763e-04 DD step 1418999 load imb.: force 38.4% Step Time Lambda 1419000 28380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40891e+03 6.93237e+03 1.31522e+01 9.39368e-01 -5.83464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82695e+04 -1.21172e+04 -7.83777e+04 2.11790e+04 -5.71987e+04 Temperature Pressure (bar) Constr. rmsd 3.26715e+02 1.53937e+01 1.95294e-04 DD step 1419999 load imb.: force 42.9% Step Time Lambda 1420000 28400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45685e+03 6.90210e+03 2.07698e+01 1.75722e+00 -5.79803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80429e+04 -1.20777e+04 -7.77194e+04 2.06551e+04 -5.70642e+04 Temperature Pressure (bar) Constr. rmsd 3.18634e+02 -8.53744e+01 1.89852e-04 DD step 1420999 load imb.: force 34.9% Step Time Lambda 1421000 28420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26738e+03 6.87588e+03 1.82381e+01 2.64160e+00 -5.80845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82214e+04 -1.20387e+04 -7.81804e+04 2.06898e+04 -5.74906e+04 Temperature Pressure (bar) Constr. rmsd 3.19169e+02 6.46330e+00 1.90190e-04 DD step 1421999 load imb.: force 41.7% Step Time Lambda 1422000 28440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36005e+03 6.84733e+03 2.26260e+01 4.73014e+00 -5.78487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80537e+04 -1.21221e+04 -7.77898e+04 2.05528e+04 -5.72370e+04 Temperature Pressure (bar) Constr. rmsd 3.17055e+02 4.04562e+01 1.98035e-04 DD step 1422999 load imb.: force 35.4% Step Time Lambda 1423000 28460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25957e+03 6.75353e+03 1.64631e+01 5.82617e+00 -5.81768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79782e+04 -1.19176e+04 -7.80372e+04 2.07327e+04 -5.73045e+04 Temperature Pressure (bar) Constr. rmsd 3.19831e+02 -4.22054e+01 1.89626e-04 DD step 1423999 load imb.: force 41.0% Step Time Lambda 1424000 28480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49297e+03 6.87359e+03 1.49627e+01 3.77693e+00 -5.77084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82614e+04 -1.21046e+04 -7.76890e+04 2.09234e+04 -5.67656e+04 Temperature Pressure (bar) Constr. rmsd 3.22773e+02 1.05298e+02 1.89214e-04 DD step 1424999 load imb.: force 39.1% Step Time Lambda 1425000 28500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42077e+03 6.87602e+03 1.81607e+01 4.87920e+00 -5.77077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80379e+04 -1.19925e+04 -7.74183e+04 2.06751e+04 -5.67432e+04 Temperature Pressure (bar) Constr. rmsd 3.18942e+02 -7.99514e+00 2.08992e-04 DD step 1425999 load imb.: force 44.6% Step Time Lambda 1426000 28520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54106e+03 6.85661e+03 2.95322e+01 2.24418e+00 -5.84710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76510e+04 -1.20431e+04 -7.77356e+04 2.10241e+04 -5.67116e+04 Temperature Pressure (bar) Constr. rmsd 3.24325e+02 -7.19633e+01 2.01775e-04 DD step 1426999 load imb.: force 38.7% Step Time Lambda 1427000 28540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34382e+03 7.16904e+03 2.07086e+01 1.79111e+00 -5.83430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79446e+04 -1.19877e+04 -7.77400e+04 2.07573e+04 -5.69826e+04 Temperature Pressure (bar) Constr. rmsd 3.20210e+02 -6.71058e+00 1.92429e-04 DD step 1427999 load imb.: force 42.4% Step Time Lambda 1428000 28560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47662e+03 6.93138e+03 2.07759e+01 4.37405e+00 -5.82423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79584e+04 -1.20448e+04 -7.78124e+04 2.07659e+04 -5.70464e+04 Temperature Pressure (bar) Constr. rmsd 3.20343e+02 1.35858e+00 1.97315e-04 DD step 1428999 load imb.: force 44.6% Step Time Lambda 1429000 28580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43387e+03 6.86839e+03 5.97315e+01 7.90912e-01 -5.82283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77777e+04 -1.19956e+04 -7.76389e+04 2.02610e+04 -5.73779e+04 Temperature Pressure (bar) Constr. rmsd 3.12554e+02 -5.17260e+01 1.83838e-04 DD step 1429999 load imb.: force 39.5% Step Time Lambda 1430000 28600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30031e+03 7.02328e+03 2.22928e+01 1.68512e+00 -5.73984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82666e+04 -1.19778e+04 -7.72952e+04 2.10367e+04 -5.62585e+04 Temperature Pressure (bar) Constr. rmsd 3.24520e+02 -2.62013e+01 2.02308e-04 DD step 1430999 load imb.: force 35.5% Step Time Lambda 1431000 28620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48097e+03 6.83307e+03 2.25055e+01 4.00892e+00 -5.74713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80965e+04 -1.20357e+04 -7.72630e+04 2.09548e+04 -5.63082e+04 Temperature Pressure (bar) Constr. rmsd 3.23257e+02 -4.86410e-01 2.18177e-04 DD step 1431999 load imb.: force 38.7% Step Time Lambda 1432000 28640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44199e+03 7.12367e+03 3.42260e+01 3.97333e+00 -5.79798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82592e+04 -1.19780e+04 -7.76131e+04 2.01013e+04 -5.75119e+04 Temperature Pressure (bar) Constr. rmsd 3.10089e+02 -4.05984e+01 1.83133e-04 DD step 1432999 load imb.: force 35.9% Step Time Lambda 1433000 28660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42669e+03 6.99560e+03 6.72771e+00 3.31241e+00 -5.77122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78589e+04 -1.20112e+04 -7.71500e+04 2.04586e+04 -5.66914e+04 Temperature Pressure (bar) Constr. rmsd 3.15602e+02 -7.13496e+00 1.78710e-04 DD step 1433999 load imb.: force 36.2% Step Time Lambda 1434000 28680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27336e+03 6.84760e+03 1.25733e+01 3.21452e+00 -5.82656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82444e+04 -1.19673e+04 -7.83406e+04 2.05905e+04 -5.77501e+04 Temperature Pressure (bar) Constr. rmsd 3.17636e+02 4.72070e+01 2.09591e-04 DD step 1434999 load imb.: force 37.1% Step Time Lambda 1435000 28700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56173e+03 6.67406e+03 9.14064e+00 3.85420e+00 -5.80424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75562e+04 -1.20564e+04 -7.74062e+04 2.09386e+04 -5.64676e+04 Temperature Pressure (bar) Constr. rmsd 3.23007e+02 -4.04331e+00 2.00023e-04 DD step 1435999 load imb.: force 35.2% Step Time Lambda 1436000 28720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41804e+03 6.77937e+03 1.63808e+01 3.98848e+00 -5.80119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83322e+04 -1.18573e+04 -7.79836e+04 2.06253e+04 -5.73583e+04 Temperature Pressure (bar) Constr. rmsd 3.18173e+02 -4.17816e+01 1.87283e-04 DD step 1436999 load imb.: force 40.1% Step Time Lambda 1437000 28740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58588e+03 6.85091e+03 1.82065e+01 5.40125e+00 -5.81970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83801e+04 -1.21693e+04 -7.82861e+04 2.05580e+04 -5.77280e+04 Temperature Pressure (bar) Constr. rmsd 3.17136e+02 1.26433e+02 2.06596e-04 DD step 1437999 load imb.: force 40.0% Step Time Lambda 1438000 28760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24016e+03 6.90853e+03 1.65897e+01 3.96560e+00 -5.76190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82876e+04 -1.19498e+04 -7.76871e+04 2.04306e+04 -5.72566e+04 Temperature Pressure (bar) Constr. rmsd 3.15169e+02 1.06286e+02 1.81159e-04 DD step 1438999 load imb.: force 47.9% Step Time Lambda 1439000 28780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21545e+03 6.81070e+03 1.64295e+01 1.70551e+00 -5.80465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80259e+04 -1.18146e+04 -7.78427e+04 2.04636e+04 -5.73791e+04 Temperature Pressure (bar) Constr. rmsd 3.15678e+02 2.16512e+01 2.05004e-04 DD step 1439999 load imb.: force 42.7% Step Time Lambda 1440000 28800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37614e+03 6.88340e+03 2.10723e+01 2.67840e+00 -5.81299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79421e+04 -1.17798e+04 -7.75685e+04 2.07607e+04 -5.68078e+04 Temperature Pressure (bar) Constr. rmsd 3.20262e+02 2.71763e+01 1.79488e-04 DD step 1440999 load imb.: force 40.7% Step Time Lambda 1441000 28820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26527e+03 7.04118e+03 1.85678e+01 2.65040e+00 -5.81690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81960e+04 -1.20425e+04 -7.80799e+04 2.09017e+04 -5.71781e+04 Temperature Pressure (bar) Constr. rmsd 3.22438e+02 -9.64994e+01 1.89782e-04 DD step 1441999 load imb.: force 42.8% Step Time Lambda 1442000 28840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31619e+03 6.82565e+03 1.42199e+01 4.39817e+00 -5.83805e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81382e+04 -1.20467e+04 -7.84050e+04 2.07469e+04 -5.76581e+04 Temperature Pressure (bar) Constr. rmsd 3.20049e+02 -1.26390e+02 1.94762e-04 DD step 1442999 load imb.: force 34.9% Step Time Lambda 1443000 28860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25858e+03 6.82922e+03 2.72148e+01 6.75905e+00 -5.77219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80549e+04 -1.19662e+04 -7.76212e+04 2.10793e+04 -5.65420e+04 Temperature Pressure (bar) Constr. rmsd 3.25177e+02 6.08759e+01 2.01243e-04 DD step 1443999 load imb.: force 43.6% Step Time Lambda 1444000 28880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47139e+03 7.00894e+03 1.77974e+01 3.39403e+00 -5.81916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82828e+04 -1.21347e+04 -7.81075e+04 2.05846e+04 -5.75230e+04 Temperature Pressure (bar) Constr. rmsd 3.17545e+02 8.22203e+01 1.79193e-04 DD step 1444999 load imb.: force 37.2% Step Time Lambda 1445000 28900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28508e+03 6.92215e+03 1.56988e+01 6.21305e-01 -5.78494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84134e+04 -1.20504e+04 -7.80896e+04 2.11505e+04 -5.69391e+04 Temperature Pressure (bar) Constr. rmsd 3.26275e+02 8.60450e+01 1.99146e-04 DD step 1445999 load imb.: force 39.4% Step Time Lambda 1446000 28920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53844e+03 6.93412e+03 7.83498e+00 5.23360e+00 -5.77618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.90403e+04 -1.22146e+04 -7.85311e+04 2.06892e+04 -5.78419e+04 Temperature Pressure (bar) Constr. rmsd 3.19160e+02 6.29727e+01 1.97616e-04 DD step 1446999 load imb.: force 52.3% Step Time Lambda 1447000 28940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59211e+03 6.78850e+03 1.19000e+01 4.97133e+00 -5.79766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80209e+04 -1.19459e+04 -7.75460e+04 2.06505e+04 -5.68955e+04 Temperature Pressure (bar) Constr. rmsd 3.18562e+02 2.51320e+01 1.93573e-04 DD step 1447999 load imb.: force 41.0% Step Time Lambda 1448000 28960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40222e+03 6.82688e+03 1.48504e+01 7.91105e-01 -5.79314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81189e+04 -1.21243e+04 -7.79298e+04 2.03569e+04 -5.75729e+04 Temperature Pressure (bar) Constr. rmsd 3.14033e+02 -8.86450e+01 1.89640e-04 DD step 1448999 load imb.: force 43.8% Step Time Lambda 1449000 28980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13677e+03 6.92136e+03 4.24044e+01 2.98408e+00 -5.79362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80832e+04 -1.20528e+04 -7.79687e+04 2.06725e+04 -5.72962e+04 Temperature Pressure (bar) Constr. rmsd 3.18901e+02 -3.04718e+01 1.79691e-04 DD step 1449999 load imb.: force 38.7% Step Time Lambda 1450000 29000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41363e+03 7.04866e+03 3.34979e+01 6.92268e+00 -5.77822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82653e+04 -1.20588e+04 -7.76036e+04 2.07120e+04 -5.68916e+04 Temperature Pressure (bar) Constr. rmsd 3.19511e+02 3.15795e+01 1.96854e-04 DD step 1450999 load imb.: force 44.1% Step Time Lambda 1451000 29020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42987e+03 6.92909e+03 1.93423e+01 3.17904e+00 -5.84435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85699e+04 -1.20229e+04 -7.86549e+04 2.06840e+04 -5.79709e+04 Temperature Pressure (bar) Constr. rmsd 3.19078e+02 8.73348e+01 1.90589e-04 DD step 1451999 load imb.: force 43.6% Step Time Lambda 1452000 29040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46340e+03 6.77540e+03 2.27010e+01 1.89039e+00 -5.78956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77843e+04 -1.20822e+04 -7.74988e+04 2.10698e+04 -5.64290e+04 Temperature Pressure (bar) Constr. rmsd 3.25030e+02 -5.96065e+01 1.90290e-04 DD step 1452999 load imb.: force 39.2% Step Time Lambda 1453000 29060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42497e+03 6.78222e+03 1.81397e+01 4.34622e+00 -5.74925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80667e+04 -1.19661e+04 -7.72956e+04 2.07279e+04 -5.65676e+04 Temperature Pressure (bar) Constr. rmsd 3.19757e+02 -5.02202e+00 1.99401e-04 DD step 1453999 load imb.: force 38.6% Step Time Lambda 1454000 29080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23582e+03 7.04091e+03 1.44831e+01 3.83706e-01 -5.81133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81981e+04 -1.19544e+04 -7.79742e+04 2.11982e+04 -5.67759e+04 Temperature Pressure (bar) Constr. rmsd 3.27012e+02 -4.15760e+01 2.29918e-04 DD step 1454999 load imb.: force 45.3% Step Time Lambda 1455000 29100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45892e+03 6.94394e+03 1.94932e+01 1.42407e+00 -5.86792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80961e+04 -1.21282e+04 -7.84797e+04 2.06775e+04 -5.78022e+04 Temperature Pressure (bar) Constr. rmsd 3.18978e+02 3.64792e+00 1.92255e-04 DD step 1455999 load imb.: force 40.0% Step Time Lambda 1456000 29120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39706e+03 6.69491e+03 1.73341e+01 3.19738e+00 -5.77421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78630e+04 -1.19431e+04 -7.74357e+04 2.05658e+04 -5.68699e+04 Temperature Pressure (bar) Constr. rmsd 3.17255e+02 -6.35468e+01 1.87702e-04 DD step 1456999 load imb.: force 41.5% Step Time Lambda 1457000 29140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46052e+03 6.87632e+03 1.40003e+01 4.22025e+00 -5.80099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75391e+04 -1.19858e+04 -7.71797e+04 2.04738e+04 -5.67059e+04 Temperature Pressure (bar) Constr. rmsd 3.15836e+02 1.51145e+01 1.90733e-04 DD step 1457999 load imb.: force 39.5% Step Time Lambda 1458000 29160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26469e+03 6.89212e+03 1.19297e+01 2.46226e+00 -5.77719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79577e+04 -1.19212e+04 -7.74796e+04 2.10635e+04 -5.64161e+04 Temperature Pressure (bar) Constr. rmsd 3.24933e+02 6.92877e+01 2.24264e-04 DD step 1458999 load imb.: force 34.3% Step Time Lambda 1459000 29180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30496e+03 6.97860e+03 2.34587e+01 5.72904e+00 -5.76701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88888e+04 -1.20737e+04 -7.83198e+04 2.07870e+04 -5.75328e+04 Temperature Pressure (bar) Constr. rmsd 3.20668e+02 -4.75349e+01 1.96101e-04 DD step 1459999 load imb.: force 35.3% Step Time Lambda 1460000 29200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43770e+03 6.77767e+03 2.80220e+01 2.70816e+00 -5.77097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81743e+04 -1.20808e+04 -7.77187e+04 2.06786e+04 -5.70401e+04 Temperature Pressure (bar) Constr. rmsd 3.18996e+02 -5.29878e+00 2.03094e-04 DD step 1460999 load imb.: force 36.6% Step Time Lambda 1461000 29220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23092e+03 6.95300e+03 2.30634e+01 3.63918e+00 -5.76120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81261e+04 -1.19875e+04 -7.75149e+04 2.10635e+04 -5.64515e+04 Temperature Pressure (bar) Constr. rmsd 3.24933e+02 -7.26839e+01 1.98106e-04 DD step 1461999 load imb.: force 37.0% Step Time Lambda 1462000 29240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67897e+03 6.86936e+03 1.54797e+01 5.74130e+00 -5.79798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81387e+04 -1.21683e+04 -7.77172e+04 2.08688e+04 -5.68484e+04 Temperature Pressure (bar) Constr. rmsd 3.21930e+02 3.75516e+01 1.95495e-04 DD step 1462999 load imb.: force 40.1% Step Time Lambda 1463000 29260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25552e+03 6.67760e+03 2.52031e+01 4.19327e+00 -5.79566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77620e+04 -1.18110e+04 -7.75670e+04 2.11699e+04 -5.63971e+04 Temperature Pressure (bar) Constr. rmsd 3.26574e+02 -1.06867e+01 1.92941e-04 DD step 1463999 load imb.: force 38.7% Step Time Lambda 1464000 29280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16951e+03 6.72329e+03 2.79195e+01 6.01606e+00 -5.75627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79763e+04 -1.19730e+04 -7.75852e+04 2.05702e+04 -5.70151e+04 Temperature Pressure (bar) Constr. rmsd 3.17323e+02 3.71368e+01 1.81362e-04 DD step 1464999 load imb.: force 37.8% Step Time Lambda 1465000 29300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31264e+03 6.76883e+03 3.15471e+01 2.39609e+00 -5.81292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77401e+04 -1.19855e+04 -7.77393e+04 2.07118e+04 -5.70276e+04 Temperature Pressure (bar) Constr. rmsd 3.19507e+02 -2.96611e+01 1.84953e-04 DD step 1465999 load imb.: force 43.1% Step Time Lambda 1466000 29320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41574e+03 7.06304e+03 1.61179e+01 4.81824e+00 -5.83419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83670e+04 -1.21534e+04 -7.83625e+04 2.04704e+04 -5.78921e+04 Temperature Pressure (bar) Constr. rmsd 3.15784e+02 1.05915e+01 2.09025e-04 DD step 1466999 load imb.: force 34.5% Step Time Lambda 1467000 29340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25996e+03 7.08639e+03 1.52650e+01 6.41281e-01 -5.72883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84146e+04 -1.20080e+04 -7.73486e+04 2.07963e+04 -5.65523e+04 Temperature Pressure (bar) Constr. rmsd 3.20811e+02 6.20446e+01 2.03535e-04 DD step 1467999 load imb.: force 36.4% Step Time Lambda 1468000 29360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35248e+03 6.89950e+03 3.35096e+01 1.72897e+00 -5.79122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80499e+04 -1.21040e+04 -7.77789e+04 2.12552e+04 -5.65237e+04 Temperature Pressure (bar) Constr. rmsd 3.27891e+02 -4.69484e+01 2.01132e-04 DD step 1468999 load imb.: force 40.5% Step Time Lambda 1469000 29380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41891e+03 7.03741e+03 1.45837e+01 6.98218e-01 -5.85158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82067e+04 -1.20541e+04 -7.83050e+04 2.09497e+04 -5.73553e+04 Temperature Pressure (bar) Constr. rmsd 3.23178e+02 -2.94536e+01 2.07619e-04 DD step 1469999 load imb.: force 43.4% Step Time Lambda 1470000 29400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30106e+03 6.87811e+03 3.06705e+01 1.60035e-01 -5.78643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81483e+04 -1.20632e+04 -7.78657e+04 2.08899e+04 -5.69758e+04 Temperature Pressure (bar) Constr. rmsd 3.22256e+02 5.00392e+01 1.97009e-04 DD step 1470999 load imb.: force 41.3% Step Time Lambda 1471000 29420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28638e+03 7.18852e+03 1.28028e+01 1.51182e+00 -5.79305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87176e+04 -1.20715e+04 -7.82304e+04 2.06980e+04 -5.75325e+04 Temperature Pressure (bar) Constr. rmsd 3.19295e+02 -7.61638e+00 2.00026e-04 DD step 1471999 load imb.: force 39.2% Step Time Lambda 1472000 29440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51040e+03 7.07866e+03 1.36475e+01 4.46487e+00 -5.78712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84218e+04 -1.21530e+04 -7.78387e+04 2.05741e+04 -5.72646e+04 Temperature Pressure (bar) Constr. rmsd 3.17384e+02 9.29227e-01 1.98883e-04 DD step 1472999 load imb.: force 42.2% Step Time Lambda 1473000 29460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40510e+03 7.02435e+03 2.33854e+01 1.15964e+00 -5.80585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81451e+04 -1.21002e+04 -7.78497e+04 2.10019e+04 -5.68479e+04 Temperature Pressure (bar) Constr. rmsd 3.23982e+02 -4.68726e+00 2.00967e-04 DD step 1473999 load imb.: force 37.6% Step Time Lambda 1474000 29480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28655e+03 7.09937e+03 2.14745e+01 7.46308e-01 -5.80844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83686e+04 -1.20643e+04 -7.81092e+04 2.08238e+04 -5.72854e+04 Temperature Pressure (bar) Constr. rmsd 3.21236e+02 2.72921e+01 1.85106e-04 DD step 1474999 load imb.: force 37.3% Step Time Lambda 1475000 29500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31048e+03 6.90981e+03 2.35854e+01 2.38499e+00 -5.77970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81996e+04 -1.18865e+04 -7.76369e+04 2.07607e+04 -5.68762e+04 Temperature Pressure (bar) Constr. rmsd 3.20263e+02 4.56918e+01 1.93777e-04 DD step 1475999 load imb.: force 40.6% Step Time Lambda 1476000 29520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43289e+03 6.92474e+03 3.29653e+01 1.67679e+00 -5.76000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85599e+04 -1.21038e+04 -7.78714e+04 2.07974e+04 -5.70740e+04 Temperature Pressure (bar) Constr. rmsd 3.20828e+02 5.72017e+01 1.93664e-04 DD step 1476999 load imb.: force 41.6% Step Time Lambda 1477000 29540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20820e+03 7.10936e+03 2.33186e+01 6.40333e+00 -5.76216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84720e+04 -1.20631e+04 -7.78094e+04 2.06598e+04 -5.71496e+04 Temperature Pressure (bar) Constr. rmsd 3.18705e+02 2.17484e+01 1.82081e-04 DD step 1477999 load imb.: force 39.3% Step Time Lambda 1478000 29560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34064e+03 6.99303e+03 2.41308e+01 2.69028e+00 -5.78996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83392e+04 -1.21841e+04 -7.80625e+04 2.08906e+04 -5.71718e+04 Temperature Pressure (bar) Constr. rmsd 3.22266e+02 -4.62827e+01 1.97669e-04 DD step 1478999 load imb.: force 44.5% Step Time Lambda 1479000 29580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53484e+03 7.04528e+03 3.29718e+01 2.15186e+00 -5.78801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.90257e+04 -1.23558e+04 -7.86464e+04 2.10342e+04 -5.76122e+04 Temperature Pressure (bar) Constr. rmsd 3.24481e+02 1.00368e+02 2.13367e-04 DD step 1479999 load imb.: force 36.6% Step Time Lambda 1480000 29600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57353e+03 6.99037e+03 2.38114e+01 1.57036e+00 -5.77559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81408e+04 -1.21276e+04 -7.74350e+04 2.08375e+04 -5.65975e+04 Temperature Pressure (bar) Constr. rmsd 3.21446e+02 -7.57343e+01 1.77623e-04 DD step 1480999 load imb.: force 43.3% Step Time Lambda 1481000 29620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33349e+03 6.88153e+03 2.23938e+01 7.02184e-01 -5.80925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76617e+04 -1.19891e+04 -7.75052e+04 2.06676e+04 -5.68376e+04 Temperature Pressure (bar) Constr. rmsd 3.18825e+02 -1.23699e+02 2.03666e-04 DD step 1481999 load imb.: force 42.1% Step Time Lambda 1482000 29640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35961e+03 7.01010e+03 1.90942e+01 5.83611e+00 -5.75684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87898e+04 -1.22264e+04 -7.81900e+04 2.07374e+04 -5.74526e+04 Temperature Pressure (bar) Constr. rmsd 3.19903e+02 -1.26456e+02 2.04448e-04 DD step 1482999 load imb.: force 36.1% Step Time Lambda 1483000 29660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59068e+03 7.08468e+03 1.81697e+01 8.54407e-01 -5.84554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87435e+04 -1.22612e+04 -7.87657e+04 2.10043e+04 -5.77614e+04 Temperature Pressure (bar) Constr. rmsd 3.24020e+02 6.38777e+01 2.06813e-04 DD step 1483999 load imb.: force 42.9% Step Time Lambda 1484000 29680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37199e+03 7.01781e+03 2.78598e+01 3.47947e-01 -5.76687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82823e+04 -1.21645e+04 -7.76975e+04 2.07586e+04 -5.69389e+04 Temperature Pressure (bar) Constr. rmsd 3.20230e+02 -1.10934e+01 1.96606e-04 DD step 1484999 load imb.: force 35.7% Step Time Lambda 1485000 29700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50893e+03 6.80019e+03 3.02231e+01 3.33547e+00 -5.83073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77644e+04 -1.20330e+04 -7.77620e+04 2.08197e+04 -5.69424e+04 Temperature Pressure (bar) Constr. rmsd 3.21172e+02 -8.44394e+00 1.97483e-04 DD step 1485999 load imb.: force 41.7% Step Time Lambda 1486000 29720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38183e+03 6.84271e+03 2.38376e+01 2.80168e-01 -5.79986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79346e+04 -1.19287e+04 -7.76132e+04 2.06004e+04 -5.70129e+04 Temperature Pressure (bar) Constr. rmsd 3.17789e+02 5.38743e+01 1.79664e-04 DD step 1486999 load imb.: force 41.2% Step Time Lambda 1487000 29740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24334e+03 6.92808e+03 1.15511e+01 1.41139e+00 -5.82239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76799e+04 -1.19948e+04 -7.77143e+04 2.08683e+04 -5.68460e+04 Temperature Pressure (bar) Constr. rmsd 3.21922e+02 -1.62203e+01 2.06338e-04 DD step 1487999 load imb.: force 38.1% Step Time Lambda 1488000 29760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34587e+03 6.91538e+03 3.05992e+01 3.39475e+00 -5.81652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79547e+04 -1.19045e+04 -7.77292e+04 2.07090e+04 -5.70202e+04 Temperature Pressure (bar) Constr. rmsd 3.19464e+02 -1.44873e+02 1.92067e-04 DD step 1488999 load imb.: force 36.7% Step Time Lambda 1489000 29780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37679e+03 6.95608e+03 1.39704e+01 4.22339e+00 -5.74145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82974e+04 -1.21092e+04 -7.74701e+04 2.09018e+04 -5.65683e+04 Temperature Pressure (bar) Constr. rmsd 3.22439e+02 -7.60566e+01 1.92390e-04 DD step 1489999 load imb.: force 45.1% Step Time Lambda 1490000 29800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39907e+03 6.93025e+03 1.33013e+01 5.76927e-01 -5.80913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81541e+04 -1.19651e+04 -7.78672e+04 2.08301e+04 -5.70371e+04 Temperature Pressure (bar) Constr. rmsd 3.21333e+02 -5.68801e+01 1.91125e-04 DD step 1490999 load imb.: force 36.5% Step Time Lambda 1491000 29820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.69112e+03 6.98677e+03 1.75853e+01 7.59694e+00 -5.82059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84212e+04 -1.20228e+04 -7.79468e+04 2.07699e+04 -5.71769e+04 Temperature Pressure (bar) Constr. rmsd 3.20404e+02 1.64139e+01 1.85692e-04 DD step 1491999 load imb.: force 42.9% Step Time Lambda 1492000 29840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43535e+03 6.81126e+03 2.38488e+01 1.44612e+00 -5.80707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79402e+04 -1.20200e+04 -7.77590e+04 2.05734e+04 -5.71856e+04 Temperature Pressure (bar) Constr. rmsd 3.17372e+02 2.56036e+00 2.04045e-04 DD step 1492999 load imb.: force 37.5% Step Time Lambda 1493000 29860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48714e+03 6.95001e+03 7.88736e+00 5.68141e+00 -5.83293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80092e+04 -1.20693e+04 -7.79571e+04 2.07023e+04 -5.72547e+04 Temperature Pressure (bar) Constr. rmsd 3.19362e+02 -1.80524e+01 1.92846e-04 DD step 1493999 load imb.: force 37.4% Step Time Lambda 1494000 29880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34247e+03 6.76704e+03 2.58912e+01 1.75214e+00 -5.74048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81104e+04 -1.19967e+04 -7.73748e+04 2.08305e+04 -5.65442e+04 Temperature Pressure (bar) Constr. rmsd 3.21339e+02 1.12564e+02 1.86254e-04 DD step 1494999 load imb.: force 42.3% Step Time Lambda 1495000 29900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41732e+03 6.86431e+03 1.26908e+01 4.17611e+00 -5.76735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82593e+04 -1.20850e+04 -7.77193e+04 2.10207e+04 -5.66986e+04 Temperature Pressure (bar) Constr. rmsd 3.24273e+02 -2.06321e+01 1.99023e-04 DD step 1495999 load imb.: force 37.0% Step Time Lambda 1496000 29920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44478e+03 7.07983e+03 2.14419e+01 1.36537e+00 -5.80029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83558e+04 -1.20919e+04 -7.79033e+04 2.09206e+04 -5.69826e+04 Temperature Pressure (bar) Constr. rmsd 3.22729e+02 -5.43243e+01 1.99470e-04 DD step 1496999 load imb.: force 42.8% Step Time Lambda 1497000 29940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43079e+03 6.70007e+03 1.79463e+01 4.56286e+00 -5.78338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79277e+04 -1.21048e+04 -7.77129e+04 2.07284e+04 -5.69845e+04 Temperature Pressure (bar) Constr. rmsd 3.19764e+02 -7.93248e+01 1.99280e-04 DD step 1497999 load imb.: force 46.6% Step Time Lambda 1498000 29960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34593e+03 6.85029e+03 1.07425e+01 5.60922e+00 -5.76648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77863e+04 -1.20159e+04 -7.72544e+04 2.06259e+04 -5.66285e+04 Temperature Pressure (bar) Constr. rmsd 3.18183e+02 -5.01122e+01 2.15712e-04 DD step 1498999 load imb.: force 38.0% Step Time Lambda 1499000 29980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33016e+03 6.98665e+03 3.23038e+01 3.58989e+00 -5.78927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76301e+04 -1.21586e+04 -7.73286e+04 2.07010e+04 -5.66276e+04 Temperature Pressure (bar) Constr. rmsd 3.19341e+02 -8.58101e+01 2.00061e-04 DD step 1499999 load imb.: force 40.9% Step Time Lambda 1500000 30000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27361e+03 6.90803e+03 2.78067e+01 1.92135e+00 -5.79389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81679e+04 -1.18456e+04 -7.77410e+04 2.06170e+04 -5.71240e+04 Temperature Pressure (bar) Constr. rmsd 3.18046e+02 -4.91798e+01 1.84226e-04 DD step 1500999 load imb.: force 40.7% Step Time Lambda 1501000 30020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23949e+03 6.88006e+03 1.88262e+01 3.86073e+00 -5.77504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83016e+04 -1.20543e+04 -7.79639e+04 2.09887e+04 -5.69752e+04 Temperature Pressure (bar) Constr. rmsd 3.23779e+02 1.30328e+02 1.86524e-04 DD step 1501999 load imb.: force 51.1% Step Time Lambda 1502000 30040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34764e+03 6.98171e+03 1.40199e+01 3.48606e+00 -5.82077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84125e+04 -1.21027e+04 -7.83760e+04 2.07186e+04 -5.76574e+04 Temperature Pressure (bar) Constr. rmsd 3.19612e+02 -3.66579e+01 1.93243e-04 DD step 1502999 load imb.: force 45.3% Step Time Lambda 1503000 30060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31640e+03 6.95032e+03 1.73843e+01 6.77237e-01 -5.79362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86358e+04 -1.21659e+04 -7.84531e+04 2.07964e+04 -5.76567e+04 Temperature Pressure (bar) Constr. rmsd 3.20812e+02 -1.34233e+02 1.93726e-04 DD step 1503999 load imb.: force 41.8% Step Time Lambda 1504000 30080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31519e+03 6.84528e+03 6.94600e+00 1.92729e+00 -5.80195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80536e+04 -1.20405e+04 -7.79443e+04 2.06481e+04 -5.72961e+04 Temperature Pressure (bar) Constr. rmsd 3.18525e+02 -9.14630e+01 1.79469e-04 DD step 1504999 load imb.: force 40.4% Step Time Lambda 1505000 30100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35287e+03 6.90534e+03 1.77233e+01 2.33036e+00 -5.72749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82782e+04 -1.19481e+04 -7.72230e+04 2.05699e+04 -5.66531e+04 Temperature Pressure (bar) Constr. rmsd 3.17319e+02 7.25054e+01 1.82737e-04 DD step 1505999 load imb.: force 43.3% Step Time Lambda 1506000 30120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41347e+03 6.71126e+03 1.70958e+01 2.01400e+00 -5.76690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78395e+04 -1.21195e+04 -7.74842e+04 2.10170e+04 -5.64672e+04 Temperature Pressure (bar) Constr. rmsd 3.24216e+02 3.34912e+01 1.85885e-04 DD step 1506999 load imb.: force 43.8% Step Time Lambda 1507000 30140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36298e+03 6.97097e+03 1.65893e+01 4.73244e-01 -5.81028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81169e+04 -1.20786e+04 -7.79474e+04 2.13632e+04 -5.65842e+04 Temperature Pressure (bar) Constr. rmsd 3.29556e+02 4.48926e+01 2.03945e-04 DD step 1507999 load imb.: force 39.7% Step Time Lambda 1508000 30160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45788e+03 7.00094e+03 1.65018e+01 9.67711e+00 -5.73087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83033e+04 -1.20904e+04 -7.72173e+04 2.05147e+04 -5.67026e+04 Temperature Pressure (bar) Constr. rmsd 3.16467e+02 1.12806e+02 1.88039e-04 DD step 1508999 load imb.: force 42.6% Step Time Lambda 1509000 30180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25331e+03 6.99886e+03 1.62392e+01 2.91322e+00 -5.78361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82772e+04 -1.19615e+04 -7.78035e+04 2.06605e+04 -5.71431e+04 Temperature Pressure (bar) Constr. rmsd 3.18716e+02 -3.00464e+00 2.03652e-04 DD step 1509999 load imb.: force 36.8% Step Time Lambda 1510000 30200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53374e+03 7.11568e+03 1.33861e+01 1.20943e+00 -5.82000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78136e+04 -1.19577e+04 -7.73073e+04 2.07454e+04 -5.65619e+04 Temperature Pressure (bar) Constr. rmsd 3.20027e+02 -1.12327e+02 2.00223e-04 DD step 1510999 load imb.: force 46.4% Step Time Lambda 1511000 30220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28820e+03 7.14425e+03 2.47651e+01 6.34753e+00 -5.75724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87028e+04 -1.20523e+04 -7.78638e+04 2.07090e+04 -5.71548e+04 Temperature Pressure (bar) Constr. rmsd 3.19465e+02 -2.28749e+01 2.11710e-04 DD step 1511999 load imb.: force 44.4% Step Time Lambda 1512000 30240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30624e+03 7.12728e+03 1.14481e+01 2.20924e+00 -5.77186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89518e+04 -1.20621e+04 -7.82852e+04 2.07917e+04 -5.74935e+04 Temperature Pressure (bar) Constr. rmsd 3.20740e+02 6.96820e+01 2.10877e-04 DD step 1512999 load imb.: force 42.6% Step Time Lambda 1513000 30260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45002e+03 6.98823e+03 3.72874e+01 1.57871e+00 -5.82712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82522e+04 -1.21884e+04 -7.82346e+04 2.03303e+04 -5.79043e+04 Temperature Pressure (bar) Constr. rmsd 3.13623e+02 -6.61315e+01 1.96198e-04 DD step 1513999 load imb.: force 45.4% Step Time Lambda 1514000 30280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51670e+03 6.86112e+03 2.01534e+01 5.40230e-01 -5.78830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87917e+04 -1.22185e+04 -7.84947e+04 2.11793e+04 -5.73154e+04 Temperature Pressure (bar) Constr. rmsd 3.26719e+02 4.41268e+01 1.92928e-04 DD step 1514999 load imb.: force 43.7% Step Time Lambda 1515000 30300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16795e+03 6.89942e+03 1.56849e+01 2.22904e+00 -5.79203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80072e+04 -1.19129e+04 -7.77551e+04 2.07178e+04 -5.70374e+04 Temperature Pressure (bar) Constr. rmsd 3.19600e+02 -2.23904e+01 1.80509e-04 DD step 1515999 load imb.: force 40.9% Step Time Lambda 1516000 30320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30884e+03 6.84429e+03 1.63939e+01 2.52423e+00 -5.81355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85653e+04 -1.19475e+04 -7.84763e+04 2.04802e+04 -5.79961e+04 Temperature Pressure (bar) Constr. rmsd 3.15934e+02 6.53169e+01 1.93262e-04 DD step 1516999 load imb.: force 44.4% Step Time Lambda 1517000 30340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36130e+03 7.06114e+03 2.29515e+01 5.84693e-01 -5.74091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82723e+04 -1.21032e+04 -7.73387e+04 2.05017e+04 -5.68370e+04 Temperature Pressure (bar) Constr. rmsd 3.16266e+02 -6.57745e+01 1.87561e-04 DD step 1517999 load imb.: force 42.7% Step Time Lambda 1518000 30360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50658e+03 6.86674e+03 1.40022e+01 2.47863e+00 -5.80780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79949e+04 -1.19740e+04 -7.76571e+04 2.08668e+04 -5.67903e+04 Temperature Pressure (bar) Constr. rmsd 3.21899e+02 3.62826e+01 1.99766e-04 DD step 1518999 load imb.: force 43.8% Step Time Lambda 1519000 30380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46754e+03 6.86083e+03 1.03254e+01 2.47014e+00 -5.82403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82455e+04 -1.20087e+04 -7.81534e+04 2.06922e+04 -5.74611e+04 Temperature Pressure (bar) Constr. rmsd 3.19206e+02 -6.15258e+00 1.85904e-04 DD step 1519999 load imb.: force 40.8% Step Time Lambda 1520000 30400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36652e+03 6.74178e+03 2.02029e+01 1.13557e+00 -5.77393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81528e+04 -1.18799e+04 -7.76424e+04 2.08863e+04 -5.67561e+04 Temperature Pressure (bar) Constr. rmsd 3.22200e+02 3.16253e+00 1.78289e-04 DD step 1520999 load imb.: force 44.5% Step Time Lambda 1521000 30420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23388e+03 6.85721e+03 2.41359e+01 2.31576e+00 -5.79207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81097e+04 -1.19783e+04 -7.78910e+04 2.06759e+04 -5.72152e+04 Temperature Pressure (bar) Constr. rmsd 3.18954e+02 2.35536e+01 1.97159e-04 DD step 1521999 load imb.: force 36.2% Step Time Lambda 1522000 30440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18489e+03 6.85945e+03 2.13461e+01 4.99178e-01 -5.75625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82307e+04 -1.19408e+04 -7.76679e+04 2.10043e+04 -5.66636e+04 Temperature Pressure (bar) Constr. rmsd 3.24019e+02 -1.41323e+01 2.05537e-04 DD step 1522999 load imb.: force 39.7% Step Time Lambda 1523000 30460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28250e+03 6.94842e+03 2.12998e+01 2.90613e+00 -5.77786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84003e+04 -1.20426e+04 -7.79664e+04 2.07007e+04 -5.72657e+04 Temperature Pressure (bar) Constr. rmsd 3.19336e+02 -1.50477e+01 2.02140e-04 DD step 1523999 load imb.: force 37.6% Step Time Lambda 1524000 30480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43633e+03 7.07032e+03 1.86678e+01 1.17284e+00 -5.85488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85222e+04 -1.19317e+04 -7.84762e+04 2.11203e+04 -5.73560e+04 Temperature Pressure (bar) Constr. rmsd 3.25809e+02 1.06488e+01 2.07098e-04 DD step 1524999 load imb.: force 39.0% Step Time Lambda 1525000 30500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45166e+03 6.99782e+03 1.95542e+01 7.96664e+00 -5.81023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81282e+04 -1.22114e+04 -7.79649e+04 2.08462e+04 -5.71186e+04 Temperature Pressure (bar) Constr. rmsd 3.21582e+02 -7.72542e+01 1.95434e-04 DD step 1525999 load imb.: force 36.0% Step Time Lambda 1526000 30520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32688e+03 6.79629e+03 2.46437e+01 4.09367e+00 -5.86402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81042e+04 -1.19404e+04 -7.85329e+04 2.08338e+04 -5.76992e+04 Temperature Pressure (bar) Constr. rmsd 3.21389e+02 -1.39496e+02 2.12490e-04 DD step 1526999 load imb.: force 42.1% Step Time Lambda 1527000 30540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40086e+03 7.01637e+03 1.08832e+01 2.19037e+00 -5.80024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81856e+04 -1.21801e+04 -7.79378e+04 2.06291e+04 -5.73087e+04 Temperature Pressure (bar) Constr. rmsd 3.18232e+02 -4.54420e+01 1.91886e-04 DD step 1527999 load imb.: force 50.9% Step Time Lambda 1528000 30560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40201e+03 6.82032e+03 1.95507e+01 5.25054e+00 -5.83335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80776e+04 -1.20072e+04 -7.81712e+04 2.10647e+04 -5.71065e+04 Temperature Pressure (bar) Constr. rmsd 3.24952e+02 3.20664e+01 2.00500e-04 DD step 1528999 load imb.: force 42.0% Step Time Lambda 1529000 30580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38483e+03 6.84886e+03 3.51972e+01 6.54725e-01 -5.74826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84742e+04 -1.20018e+04 -7.76890e+04 2.07538e+04 -5.69352e+04 Temperature Pressure (bar) Constr. rmsd 3.20156e+02 8.00733e+01 1.84993e-04 DD step 1529999 load imb.: force 42.6% Step Time Lambda 1530000 30600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35396e+03 6.83997e+03 2.70641e+01 1.74141e+00 -5.82862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82664e+04 -1.20453e+04 -7.83752e+04 2.09780e+04 -5.73971e+04 Temperature Pressure (bar) Constr. rmsd 3.23615e+02 -5.18729e+01 2.00057e-04 DD step 1530999 load imb.: force 36.7% Step Time Lambda 1531000 30620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29393e+03 7.07118e+03 9.58577e+00 5.30576e+00 -5.79458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80107e+04 -1.20340e+04 -7.76105e+04 2.06075e+04 -5.70030e+04 Temperature Pressure (bar) Constr. rmsd 3.17899e+02 -2.25721e+01 2.08463e-04 DD step 1531999 load imb.: force 38.2% Step Time Lambda 1532000 30640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57232e+03 6.92473e+03 2.72681e+01 3.88378e+00 -5.81041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80745e+04 -1.21848e+04 -7.78352e+04 2.08659e+04 -5.69693e+04 Temperature Pressure (bar) Constr. rmsd 3.21885e+02 5.51490e+01 2.08054e-04 DD step 1532999 load imb.: force 44.8% Step Time Lambda 1533000 30660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60385e+03 7.12802e+03 1.89164e+01 2.15337e+00 -5.84169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83839e+04 -1.21122e+04 -7.81600e+04 2.05061e+04 -5.76539e+04 Temperature Pressure (bar) Constr. rmsd 3.16335e+02 -6.18022e+00 1.91335e-04 DD step 1533999 load imb.: force 45.1% Step Time Lambda 1534000 30680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51937e+03 6.92624e+03 2.13336e+01 4.45788e+00 -5.85888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84450e+04 -1.22392e+04 -7.88016e+04 2.07987e+04 -5.80029e+04 Temperature Pressure (bar) Constr. rmsd 3.20849e+02 -3.83538e+01 1.93783e-04 DD step 1534999 load imb.: force 41.4% Step Time Lambda 1535000 30700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41173e+03 6.90874e+03 2.65030e+01 1.53868e+00 -5.77452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81966e+04 -1.20048e+04 -7.75981e+04 2.09238e+04 -5.66743e+04 Temperature Pressure (bar) Constr. rmsd 3.22779e+02 -2.49473e+01 1.95411e-04 DD step 1535999 load imb.: force 35.6% Step Time Lambda 1536000 30720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47213e+03 6.87730e+03 1.75279e+01 2.23885e+00 -5.82547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79881e+04 -1.20167e+04 -7.78904e+04 2.06373e+04 -5.72531e+04 Temperature Pressure (bar) Constr. rmsd 3.18359e+02 7.86196e+01 1.97692e-04 DD step 1536999 load imb.: force 38.0% Step Time Lambda 1537000 30740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23469e+03 6.79710e+03 1.66500e+01 6.66630e-01 -5.75562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81770e+04 -1.20429e+04 -7.77270e+04 2.06021e+04 -5.71248e+04 Temperature Pressure (bar) Constr. rmsd 3.17816e+02 -2.34148e+01 1.78998e-04 DD step 1537999 load imb.: force 38.7% Step Time Lambda 1538000 30760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52809e+03 6.93733e+03 1.27035e+01 4.35751e-01 -5.83573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79802e+04 -1.19628e+04 -7.78216e+04 2.05871e+04 -5.72345e+04 Temperature Pressure (bar) Constr. rmsd 3.17585e+02 -1.28351e+02 2.08742e-04 DD step 1538999 load imb.: force 42.1% Step Time Lambda 1539000 30780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42053e+03 6.80645e+03 2.80193e+01 2.47775e+00 -5.81169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80844e+04 -1.21765e+04 -7.81204e+04 2.05949e+04 -5.75255e+04 Temperature Pressure (bar) Constr. rmsd 3.17704e+02 -3.20484e+01 1.85063e-04 DD step 1539999 load imb.: force 38.9% Step Time Lambda 1540000 30800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40838e+03 6.77854e+03 3.21389e+01 5.71878e+00 -5.76723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81879e+04 -1.21037e+04 -7.77391e+04 2.06208e+04 -5.71184e+04 Temperature Pressure (bar) Constr. rmsd 3.18104e+02 -3.10389e+01 1.77596e-04 DD step 1540999 load imb.: force 42.1% Step Time Lambda 1541000 30820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52334e+03 6.90376e+03 1.05506e+01 3.22606e+00 -5.81454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81451e+04 -1.21355e+04 -7.79851e+04 2.09665e+04 -5.70187e+04 Temperature Pressure (bar) Constr. rmsd 3.23437e+02 7.73861e+01 2.01168e-04 DD step 1541999 load imb.: force 44.0% Step Time Lambda 1542000 30840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39885e+03 6.92959e+03 3.74009e+01 2.32677e+00 -5.78383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83624e+04 -1.20435e+04 -7.78760e+04 2.10646e+04 -5.68114e+04 Temperature Pressure (bar) Constr. rmsd 3.24951e+02 -4.55664e+01 2.10119e-04 DD step 1542999 load imb.: force 49.1% Step Time Lambda 1543000 30860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44087e+03 6.85547e+03 2.49657e+01 6.64334e+00 -5.79433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81922e+04 -1.21237e+04 -7.79312e+04 2.08695e+04 -5.70617e+04 Temperature Pressure (bar) Constr. rmsd 3.21941e+02 3.99130e+01 1.97259e-04 DD step 1543999 load imb.: force 39.8% Step Time Lambda 1544000 30880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48021e+03 6.94415e+03 3.43338e+01 2.60849e+00 -5.83737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77285e+04 -1.19524e+04 -7.75932e+04 2.07553e+04 -5.68380e+04 Temperature Pressure (bar) Constr. rmsd 3.20178e+02 -1.22790e+02 2.06247e-04 DD step 1544999 load imb.: force 39.1% Step Time Lambda 1545000 30900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.70223e+03 7.02979e+03 3.50729e+01 4.38149e+00 -5.79383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86405e+04 -1.22764e+04 -7.80838e+04 2.11072e+04 -5.69766e+04 Temperature Pressure (bar) Constr. rmsd 3.25607e+02 -1.11653e+02 2.02931e-04 DD step 1545999 load imb.: force 40.3% Step Time Lambda 1546000 30920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46627e+03 6.89660e+03 2.06801e+01 2.27245e+00 -5.79867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78046e+04 -1.21135e+04 -7.75189e+04 2.05330e+04 -5.69859e+04 Temperature Pressure (bar) Constr. rmsd 3.16750e+02 -9.88553e+00 1.90306e-04 DD step 1546999 load imb.: force 37.5% Step Time Lambda 1547000 30940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53357e+03 6.93613e+03 1.18781e+01 7.06987e-01 -5.76948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83659e+04 -1.20832e+04 -7.76615e+04 2.07774e+04 -5.68841e+04 Temperature Pressure (bar) Constr. rmsd 3.20520e+02 -8.19758e+01 1.95347e-04 DD step 1547999 load imb.: force 38.5% Step Time Lambda 1548000 30960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65939e+03 6.98595e+03 2.81408e+01 3.86095e+00 -5.83738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83895e+04 -1.21021e+04 -7.81880e+04 2.08830e+04 -5.73050e+04 Temperature Pressure (bar) Constr. rmsd 3.22149e+02 5.79549e+01 2.11070e-04 DD step 1548999 load imb.: force 37.6% Step Time Lambda 1549000 30980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48416e+03 6.94004e+03 3.10106e+01 1.76417e+00 -5.77513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81227e+04 -1.21398e+04 -7.75569e+04 2.04845e+04 -5.70724e+04 Temperature Pressure (bar) Constr. rmsd 3.16001e+02 -1.86115e+01 1.78818e-04 DD step 1549999 load imb.: force 39.2% Step Time Lambda 1550000 31000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45725e+03 6.85343e+03 4.35290e+01 2.34624e+00 -5.80059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82349e+04 -1.20891e+04 -7.79733e+04 2.10642e+04 -5.69091e+04 Temperature Pressure (bar) Constr. rmsd 3.24945e+02 6.29181e+01 1.91137e-04 DD step 1550999 load imb.: force 36.9% Step Time Lambda 1551000 31020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29521e+03 6.88111e+03 3.10399e+01 1.72815e+00 -5.78549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83454e+04 -1.19996e+04 -7.79908e+04 2.09028e+04 -5.70880e+04 Temperature Pressure (bar) Constr. rmsd 3.22455e+02 -3.40071e+00 1.99796e-04 DD step 1551999 load imb.: force 38.0% Step Time Lambda 1552000 31040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46468e+03 6.75731e+03 1.43031e+01 4.56715e+00 -5.77888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77108e+04 -1.19963e+04 -7.72550e+04 2.04306e+04 -5.68244e+04 Temperature Pressure (bar) Constr. rmsd 3.15170e+02 -8.13016e+00 1.79183e-04 DD step 1552999 load imb.: force 49.9% Step Time Lambda 1553000 31060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44471e+03 7.08066e+03 2.34672e+01 5.97291e+00 -5.84306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84523e+04 -1.21232e+04 -7.84513e+04 2.08666e+04 -5.75846e+04 Temperature Pressure (bar) Constr. rmsd 3.21896e+02 3.54401e+01 2.01045e-04 DD step 1553999 load imb.: force 37.3% Step Time Lambda 1554000 31080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25231e+03 6.90207e+03 2.61434e+01 1.69155e+00 -5.82220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82977e+04 -1.19842e+04 -7.83217e+04 2.08401e+04 -5.74816e+04 Temperature Pressure (bar) Constr. rmsd 3.21487e+02 -4.73810e+01 1.90678e-04 DD step 1554999 load imb.: force 40.7% Step Time Lambda 1555000 31100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53497e+03 6.91690e+03 2.27981e+01 1.80007e+00 -5.81876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86007e+04 -1.21272e+04 -7.84390e+04 2.05922e+04 -5.78468e+04 Temperature Pressure (bar) Constr. rmsd 3.17664e+02 -1.87418e+01 1.99302e-04 DD step 1555999 load imb.: force 34.0% Step Time Lambda 1556000 31120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55700e+03 6.83791e+03 1.07245e+01 4.35507e+00 -5.77868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81155e+04 -1.21311e+04 -7.76234e+04 2.07691e+04 -5.68543e+04 Temperature Pressure (bar) Constr. rmsd 3.20392e+02 4.56351e+01 2.09484e-04 DD step 1556999 load imb.: force 39.1% Step Time Lambda 1557000 31140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64415e+03 6.87354e+03 2.39937e+01 4.44170e+00 -5.74253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83422e+04 -1.21893e+04 -7.74107e+04 2.07929e+04 -5.66178e+04 Temperature Pressure (bar) Constr. rmsd 3.20759e+02 -2.69947e+00 1.99264e-04 DD step 1557999 load imb.: force 37.0% Step Time Lambda 1558000 31160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.71732e+03 6.94079e+03 3.35324e+01 2.09857e+00 -5.81655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82261e+04 -1.23229e+04 -7.80208e+04 2.06543e+04 -5.73664e+04 Temperature Pressure (bar) Constr. rmsd 3.18621e+02 -1.00689e+02 1.91950e-04 DD step 1558999 load imb.: force 42.7% Step Time Lambda 1559000 31180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48238e+03 7.02003e+03 1.86436e+01 4.61299e+00 -5.82360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83587e+04 -1.20788e+04 -7.81478e+04 2.07911e+04 -5.73567e+04 Temperature Pressure (bar) Constr. rmsd 3.20731e+02 -3.47804e+01 1.98852e-04 DD step 1559999 load imb.: force 44.9% Step Time Lambda 1560000 31200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45651e+03 6.95916e+03 2.57967e+01 1.06131e+00 -5.78360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82794e+04 -1.20550e+04 -7.77280e+04 2.08043e+04 -5.69236e+04 Temperature Pressure (bar) Constr. rmsd 3.20935e+02 1.07827e+02 1.77033e-04 DD step 1560999 load imb.: force 41.8% Step Time Lambda 1561000 31220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59445e+03 6.95333e+03 2.01566e+01 3.34799e+00 -5.79485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81836e+04 -1.21539e+04 -7.77148e+04 2.09040e+04 -5.68107e+04 Temperature Pressure (bar) Constr. rmsd 3.22473e+02 -1.13284e+01 2.09886e-04 DD step 1561999 load imb.: force 40.3% Step Time Lambda 1562000 31240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48013e+03 6.99457e+03 2.37280e+01 3.85125e-01 -5.78478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83495e+04 -1.22587e+04 -7.79572e+04 2.10939e+04 -5.68633e+04 Temperature Pressure (bar) Constr. rmsd 3.25402e+02 1.09710e+02 2.07392e-04 DD step 1562999 load imb.: force 39.8% Step Time Lambda 1563000 31260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38472e+03 6.73896e+03 9.02627e+00 3.32175e+00 -5.78468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81984e+04 -1.20535e+04 -7.79627e+04 2.05816e+04 -5.73811e+04 Temperature Pressure (bar) Constr. rmsd 3.17499e+02 -3.75616e+01 1.75375e-04 DD step 1563999 load imb.: force 35.5% Step Time Lambda 1564000 31280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29021e+03 6.94018e+03 2.02573e+01 1.55476e+00 -5.77681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82862e+04 -1.21890e+04 -7.79911e+04 2.07409e+04 -5.72501e+04 Temperature Pressure (bar) Constr. rmsd 3.19957e+02 6.21332e+01 1.97380e-04 DD step 1564999 load imb.: force 43.9% Step Time Lambda 1565000 31300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40989e+03 6.83828e+03 1.80218e+01 2.44576e+00 -5.83060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81934e+04 -1.21328e+04 -7.83635e+04 2.10747e+04 -5.72888e+04 Temperature Pressure (bar) Constr. rmsd 3.25106e+02 9.59003e+01 1.95602e-04 DD step 1565999 load imb.: force 38.4% Step Time Lambda 1566000 31320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44822e+03 7.05619e+03 1.36429e+01 2.18324e+00 -5.76358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83295e+04 -1.22655e+04 -7.77106e+04 2.06918e+04 -5.70188e+04 Temperature Pressure (bar) Constr. rmsd 3.19200e+02 1.04037e+02 2.20984e-04 DD step 1566999 load imb.: force 38.0% Step Time Lambda 1567000 31340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46566e+03 6.78030e+03 1.90315e+01 2.35134e+00 -5.78048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77377e+04 -1.21767e+04 -7.74519e+04 2.06289e+04 -5.68229e+04 Temperature Pressure (bar) Constr. rmsd 3.18229e+02 -4.22173e+01 1.98327e-04 DD step 1567999 load imb.: force 41.9% Step Time Lambda 1568000 31360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50865e+03 6.81734e+03 2.03383e+01 3.72480e+00 -5.84515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81230e+04 -1.20663e+04 -7.82907e+04 2.09216e+04 -5.73692e+04 Temperature Pressure (bar) Constr. rmsd 3.22744e+02 3.05072e+01 2.24408e-04 DD step 1568999 load imb.: force 45.9% Step Time Lambda 1569000 31380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46110e+03 6.82772e+03 1.87938e+01 1.69472e+00 -5.79658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82706e+04 -1.21270e+04 -7.80542e+04 2.07305e+04 -5.73237e+04 Temperature Pressure (bar) Constr. rmsd 3.19797e+02 -9.96045e+01 2.12685e-04 DD step 1569999 load imb.: force 33.2% Step Time Lambda 1570000 31400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50701e+03 6.69429e+03 2.17385e+01 5.60924e+00 -5.82833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80261e+04 -1.20207e+04 -7.81015e+04 2.06183e+04 -5.74832e+04 Temperature Pressure (bar) Constr. rmsd 3.18065e+02 9.66968e+01 1.88797e-04 DD step 1570999 load imb.: force 41.0% Step Time Lambda 1571000 31420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32231e+03 6.84645e+03 1.61068e+01 5.97542e-01 -5.76050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83052e+04 -1.21597e+04 -7.78844e+04 2.03227e+04 -5.75617e+04 Temperature Pressure (bar) Constr. rmsd 3.13505e+02 3.39073e+01 1.75934e-04 DD step 1571999 load imb.: force 36.5% Step Time Lambda 1572000 31440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37270e+03 6.63270e+03 1.90957e+01 3.38625e+00 -5.83285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.72811e+04 -1.19405e+04 -7.75222e+04 2.09417e+04 -5.65805e+04 Temperature Pressure (bar) Constr. rmsd 3.23054e+02 -9.69851e+01 2.18940e-04 DD step 1572999 load imb.: force 38.0% Step Time Lambda 1573000 31460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49288e+03 6.73301e+03 1.89719e+01 4.56441e+00 -5.86903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80878e+04 -1.22031e+04 -7.87318e+04 2.08858e+04 -5.78459e+04 Temperature Pressure (bar) Constr. rmsd 3.22193e+02 1.22719e+01 1.90196e-04 DD step 1573999 load imb.: force 40.8% Step Time Lambda 1574000 31480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25751e+03 6.98625e+03 2.14379e+01 4.94954e+00 -5.79065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80119e+04 -1.19610e+04 -7.76092e+04 2.04368e+04 -5.71724e+04 Temperature Pressure (bar) Constr. rmsd 3.15265e+02 9.59507e+00 1.86351e-04 DD step 1574999 load imb.: force 38.9% Step Time Lambda 1575000 31500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29348e+03 6.82924e+03 1.39225e+01 3.68461e+00 -5.82775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84651e+04 -1.20983e+04 -7.87005e+04 2.08586e+04 -5.78419e+04 Temperature Pressure (bar) Constr. rmsd 3.21772e+02 3.68270e+01 1.89201e-04 DD step 1575999 load imb.: force 40.8% Step Time Lambda 1576000 31520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42186e+03 6.79484e+03 2.80596e+01 1.45844e+00 -5.78046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79820e+04 -1.20749e+04 -7.76153e+04 2.07974e+04 -5.68179e+04 Temperature Pressure (bar) Constr. rmsd 3.20829e+02 1.21450e+01 1.96517e-04 DD step 1576999 load imb.: force 35.0% Step Time Lambda 1577000 31540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30872e+03 7.03946e+03 8.88778e+00 4.90695e+00 -5.83249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80531e+04 -1.20051e+04 -7.80212e+04 2.09171e+04 -5.71041e+04 Temperature Pressure (bar) Constr. rmsd 3.22674e+02 -2.28471e+01 2.00063e-04 DD step 1577999 load imb.: force 34.4% Step Time Lambda 1578000 31560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46088e+03 6.91528e+03 1.60541e+01 1.99460e+00 -5.82729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84362e+04 -1.21161e+04 -7.84310e+04 2.06345e+04 -5.77965e+04 Temperature Pressure (bar) Constr. rmsd 3.18315e+02 9.63740e+01 1.97935e-04 DD step 1578999 load imb.: force 40.2% Step Time Lambda 1579000 31580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30719e+03 6.76597e+03 2.08319e+01 4.74410e+00 -5.76330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78518e+04 -1.18574e+04 -7.72435e+04 2.04677e+04 -5.67758e+04 Temperature Pressure (bar) Constr. rmsd 3.15742e+02 -5.29328e+01 1.92295e-04 DD step 1579999 load imb.: force 39.0% Step Time Lambda 1580000 31600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37255e+03 6.99653e+03 2.14274e+01 4.92283e+00 -5.84536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83214e+04 -1.21020e+04 -7.84816e+04 2.04575e+04 -5.80242e+04 Temperature Pressure (bar) Constr. rmsd 3.15585e+02 1.65677e+01 1.85952e-04 DD step 1580999 load imb.: force 39.7% Step Time Lambda 1581000 31620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57362e+03 6.84095e+03 3.18270e+01 4.86937e+00 -5.80267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80566e+04 -1.21608e+04 -7.77929e+04 2.02792e+04 -5.75137e+04 Temperature Pressure (bar) Constr. rmsd 3.12834e+02 -9.41887e+01 1.83197e-04 DD step 1581999 load imb.: force 35.8% Step Time Lambda 1582000 31640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21408e+03 6.87939e+03 2.94676e+01 6.28283e-01 -5.81515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82881e+04 -1.22070e+04 -7.85231e+04 2.07401e+04 -5.77830e+04 Temperature Pressure (bar) Constr. rmsd 3.19945e+02 -1.11599e+02 2.01458e-04 DD step 1582999 load imb.: force 44.4% Step Time Lambda 1583000 31660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42226e+03 6.77952e+03 1.25811e+01 4.00231e+00 -5.75556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84317e+04 -1.20966e+04 -7.78657e+04 2.09395e+04 -5.69262e+04 Temperature Pressure (bar) Constr. rmsd 3.23020e+02 -7.25763e+01 1.96730e-04 DD step 1583999 load imb.: force 38.7% Step Time Lambda 1584000 31680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51872e+03 6.99882e+03 2.05785e+01 1.16442e+00 -5.75137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86053e+04 -1.21669e+04 -7.77466e+04 2.08508e+04 -5.68958e+04 Temperature Pressure (bar) Constr. rmsd 3.21652e+02 7.17475e+01 1.90077e-04 DD step 1584999 load imb.: force 38.9% Step Time Lambda 1585000 31700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31273e+03 7.00631e+03 2.02173e+01 6.40509e-01 -5.77860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83683e+04 -1.20833e+04 -7.78977e+04 2.07277e+04 -5.71700e+04 Temperature Pressure (bar) Constr. rmsd 3.19752e+02 -5.48256e+01 1.93999e-04 DD step 1585999 load imb.: force 43.0% Step Time Lambda 1586000 31720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33208e+03 6.85658e+03 2.83468e+01 2.76170e+00 -5.77442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83189e+04 -1.18256e+04 -7.76689e+04 2.08759e+04 -5.67930e+04 Temperature Pressure (bar) Constr. rmsd 3.22040e+02 3.35155e+01 2.04127e-04 DD step 1586999 load imb.: force 35.0% Step Time Lambda 1587000 31740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37860e+03 6.86571e+03 2.10109e+01 2.17456e+00 -5.77218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78133e+04 -1.20177e+04 -7.72852e+04 2.08958e+04 -5.63894e+04 Temperature Pressure (bar) Constr. rmsd 3.22346e+02 -1.69223e+02 1.94574e-04 DD step 1587999 load imb.: force 36.7% Step Time Lambda 1588000 31760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50606e+03 6.98774e+03 1.21659e+01 2.31860e+00 -5.81294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80711e+04 -1.21561e+04 -7.78484e+04 1.97799e+04 -5.80684e+04 Temperature Pressure (bar) Constr. rmsd 3.05133e+02 -1.01840e+01 1.93177e-04 DD step 1588999 load imb.: force 41.7% Step Time Lambda 1589000 31780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33598e+03 7.07814e+03 1.84277e+01 5.73722e+00 -5.76999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82899e+04 -1.19030e+04 -7.74546e+04 2.08669e+04 -5.65877e+04 Temperature Pressure (bar) Constr. rmsd 3.21901e+02 8.38335e+00 2.05203e-04 DD step 1589999 load imb.: force 37.3% Step Time Lambda 1590000 31800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46807e+03 6.97120e+03 5.77448e+00 1.31141e+00 -5.77969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81321e+04 -1.19602e+04 -7.74429e+04 2.07773e+04 -5.66655e+04 Temperature Pressure (bar) Constr. rmsd 3.20519e+02 2.05151e+01 2.00321e-04 DD step 1590999 load imb.: force 47.1% Step Time Lambda 1591000 31820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49399e+03 6.72109e+03 1.23120e+01 1.94664e+00 -5.79748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75187e+04 -1.19093e+04 -7.71735e+04 2.07762e+04 -5.63973e+04 Temperature Pressure (bar) Constr. rmsd 3.20502e+02 -3.48738e+01 2.05599e-04 DD step 1591999 load imb.: force 44.9% Step Time Lambda 1592000 31840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28431e+03 7.06691e+03 1.06975e+01 7.22939e-01 -5.74143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84607e+04 -1.21338e+04 -7.76462e+04 2.06374e+04 -5.70088e+04 Temperature Pressure (bar) Constr. rmsd 3.18360e+02 8.88931e+00 1.87642e-04 DD step 1592999 load imb.: force 46.2% Step Time Lambda 1593000 31860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56160e+03 6.95552e+03 1.44548e+01 5.29647e+00 -5.82528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77362e+04 -1.19986e+04 -7.74507e+04 2.10267e+04 -5.64240e+04 Temperature Pressure (bar) Constr. rmsd 3.24365e+02 -3.69712e+01 1.98380e-04 DD step 1593999 load imb.: force 39.4% Step Time Lambda 1594000 31880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35541e+03 6.89447e+03 1.27258e+01 4.24520e+00 -5.77451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79002e+04 -1.20239e+04 -7.74024e+04 2.06249e+04 -5.67775e+04 Temperature Pressure (bar) Constr. rmsd 3.18167e+02 6.58149e+01 1.93662e-04 DD step 1594999 load imb.: force 42.6% Step Time Lambda 1595000 31900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46606e+03 7.11578e+03 2.24488e+01 1.24727e+00 -5.77320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81201e+04 -1.21568e+04 -7.74033e+04 2.10651e+04 -5.63382e+04 Temperature Pressure (bar) Constr. rmsd 3.24958e+02 8.60470e+01 1.81716e-04 DD step 1595999 load imb.: force 36.5% Step Time Lambda 1596000 31920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58567e+03 7.07859e+03 6.93562e+00 2.00804e+00 -5.76285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84816e+04 -1.21849e+04 -7.76218e+04 2.06782e+04 -5.69436e+04 Temperature Pressure (bar) Constr. rmsd 3.18989e+02 -3.39544e+01 2.13276e-04 DD step 1596999 load imb.: force 40.2% Step Time Lambda 1597000 31940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42312e+03 6.74980e+03 1.84065e+01 3.68421e+00 -5.79176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75557e+04 -1.19073e+04 -7.71857e+04 2.04850e+04 -5.67007e+04 Temperature Pressure (bar) Constr. rmsd 3.16008e+02 -2.00962e+00 1.90753e-04 DD step 1597999 load imb.: force 36.3% Step Time Lambda 1598000 31960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37709e+03 6.84603e+03 1.35101e+01 6.37942e-01 -5.72497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81262e+04 -1.20312e+04 -7.71698e+04 2.10133e+04 -5.61565e+04 Temperature Pressure (bar) Constr. rmsd 3.24159e+02 2.35434e+01 1.87361e-04 DD step 1598999 load imb.: force 41.6% Step Time Lambda 1599000 31980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17613e+03 7.02000e+03 1.71343e+01 3.77266e+00 -5.82236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78694e+04 -1.19330e+04 -7.78090e+04 2.10142e+04 -5.67948e+04 Temperature Pressure (bar) Constr. rmsd 3.24172e+02 3.79431e+01 1.97385e-04 DD step 1599999 load imb.: force 49.7% Step Time Lambda 1600000 32000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44779e+03 6.88845e+03 6.87182e+00 5.79382e+00 -5.75595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75663e+04 -1.20574e+04 -7.68343e+04 2.09279e+04 -5.59064e+04 Temperature Pressure (bar) Constr. rmsd 3.22842e+02 1.77712e+01 2.14056e-04 DD step 1600999 load imb.: force 40.0% Step Time Lambda 1601000 32020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37926e+03 7.04381e+03 2.21862e+01 1.43932e+00 -5.80795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84114e+04 -1.21562e+04 -7.82004e+04 2.05838e+04 -5.76166e+04 Temperature Pressure (bar) Constr. rmsd 3.17533e+02 2.28490e+01 1.85879e-04 DD step 1601999 load imb.: force 44.4% Step Time Lambda 1602000 32040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44338e+03 6.91717e+03 1.32109e+01 3.50719e+00 -5.82812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83927e+04 -1.20993e+04 -7.83959e+04 2.07010e+04 -5.76949e+04 Temperature Pressure (bar) Constr. rmsd 3.19341e+02 4.96737e+01 2.03790e-04 DD step 1602999 load imb.: force 37.6% Step Time Lambda 1603000 32060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05994e+03 6.78909e+03 1.48843e+01 2.06471e+00 -5.74691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77056e+04 -1.19119e+04 -7.72205e+04 2.07044e+04 -5.65161e+04 Temperature Pressure (bar) Constr. rmsd 3.19394e+02 -6.07536e+01 1.83212e-04 DD step 1603999 load imb.: force 41.0% Step Time Lambda 1604000 32080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31533e+03 7.00182e+03 1.69739e+01 6.06264e+00 -5.76998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82610e+04 -1.19673e+04 -7.75879e+04 2.06247e+04 -5.69632e+04 Temperature Pressure (bar) Constr. rmsd 3.18164e+02 5.51480e+01 1.88554e-04 DD step 1604999 load imb.: force 38.4% Step Time Lambda 1605000 32100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48390e+03 7.05714e+03 1.11779e+01 2.80730e+00 -5.79626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87733e+04 -1.22053e+04 -7.83861e+04 2.06142e+04 -5.77719e+04 Temperature Pressure (bar) Constr. rmsd 3.18002e+02 5.35667e+01 2.09430e-04 DD step 1605999 load imb.: force 37.0% Step Time Lambda 1606000 32120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43802e+03 6.91222e+03 1.38226e+01 2.16400e+00 -5.79772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82795e+04 -1.19529e+04 -7.78433e+04 2.10707e+04 -5.67727e+04 Temperature Pressure (bar) Constr. rmsd 3.25044e+02 -6.50251e+01 2.03161e-04 DD step 1606999 load imb.: force 39.7% Step Time Lambda 1607000 32140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31833e+03 6.78745e+03 1.15743e+01 3.68348e+00 -5.78937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79913e+04 -1.18580e+04 -7.76220e+04 2.12904e+04 -5.63316e+04 Temperature Pressure (bar) Constr. rmsd 3.28433e+02 -6.00256e+00 1.99685e-04 DD step 1607999 load imb.: force 36.1% Step Time Lambda 1608000 32160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30100e+03 6.97178e+03 2.06805e+01 2.46756e+00 -5.80005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80959e+04 -1.19923e+04 -7.77927e+04 2.12445e+04 -5.65482e+04 Temperature Pressure (bar) Constr. rmsd 3.27726e+02 2.23478e+00 2.15202e-04 DD step 1608999 load imb.: force 46.1% Step Time Lambda 1609000 32180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63362e+03 6.82621e+03 1.67088e+01 3.90210e+00 -5.85311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82817e+04 -1.21429e+04 -7.84753e+04 2.07374e+04 -5.77379e+04 Temperature Pressure (bar) Constr. rmsd 3.19903e+02 3.01493e+01 1.87745e-04 DD step 1609999 load imb.: force 37.8% Step Time Lambda 1610000 32200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50131e+03 6.90545e+03 1.28501e+01 2.65988e+00 -5.79273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78641e+04 -1.20467e+04 -7.74158e+04 2.10309e+04 -5.63849e+04 Temperature Pressure (bar) Constr. rmsd 3.24430e+02 1.93164e+01 1.94811e-04 DD step 1610999 load imb.: force 38.4% Step Time Lambda 1611000 32220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50351e+03 6.84948e+03 1.15102e+01 5.32652e-01 -5.79626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79657e+04 -1.20227e+04 -7.75859e+04 2.11805e+04 -5.64054e+04 Temperature Pressure (bar) Constr. rmsd 3.26738e+02 3.15806e+01 2.01703e-04 DD step 1611999 load imb.: force 39.3% Step Time Lambda 1612000 32240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39461e+03 6.95222e+03 2.05706e+01 7.31567e-01 -5.79541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80094e+04 -1.20070e+04 -7.76024e+04 2.05641e+04 -5.70383e+04 Temperature Pressure (bar) Constr. rmsd 3.17230e+02 -2.28662e+01 1.86835e-04 DD step 1612999 load imb.: force 45.4% Step Time Lambda 1613000 32260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45415e+03 7.00362e+03 1.59441e+01 5.93382e+00 -5.85009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88941e+04 -1.22026e+04 -7.91180e+04 2.07898e+04 -5.83281e+04 Temperature Pressure (bar) Constr. rmsd 3.20712e+02 -2.34793e+01 1.87384e-04 DD step 1613999 load imb.: force 41.3% Step Time Lambda 1614000 32280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43394e+03 6.85232e+03 2.28278e+01 3.05148e+00 -5.80488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80846e+04 -1.20112e+04 -7.78324e+04 2.07517e+04 -5.70807e+04 Temperature Pressure (bar) Constr. rmsd 3.20124e+02 -3.22987e+01 1.85643e-04 DD step 1614999 load imb.: force 42.1% Step Time Lambda 1615000 32300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25802e+03 6.84065e+03 2.19449e+01 1.35421e+00 -5.80256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80183e+04 -1.19243e+04 -7.78462e+04 2.06617e+04 -5.71845e+04 Temperature Pressure (bar) Constr. rmsd 3.18735e+02 -1.54146e+01 2.20337e-04 DD step 1615999 load imb.: force 43.1% Step Time Lambda 1616000 32320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54513e+03 6.94144e+03 2.24245e+01 8.87620e+00 -5.79669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84005e+04 -1.20045e+04 -7.78540e+04 2.06384e+04 -5.72156e+04 Temperature Pressure (bar) Constr. rmsd 3.18375e+02 -4.07291e+01 1.90419e-04 DD step 1616999 load imb.: force 43.2% Step Time Lambda 1617000 32340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35844e+03 7.08907e+03 2.16714e+01 1.89215e+00 -5.83275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82470e+04 -1.20237e+04 -7.81271e+04 2.11056e+04 -5.70215e+04 Temperature Pressure (bar) Constr. rmsd 3.25583e+02 1.06607e+01 1.93903e-04 DD step 1617999 load imb.: force 36.1% Step Time Lambda 1618000 32360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48408e+03 6.81279e+03 2.13006e+01 2.44987e+00 -5.79276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80967e+04 -1.20343e+04 -7.77380e+04 2.02839e+04 -5.74541e+04 Temperature Pressure (bar) Constr. rmsd 3.12907e+02 6.39339e+01 1.76391e-04 DD step 1618999 load imb.: force 36.4% Step Time Lambda 1619000 32380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44831e+03 7.02932e+03 9.98196e+00 1.07509e+01 -5.79239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82651e+04 -1.19726e+04 -7.76633e+04 2.05372e+04 -5.71261e+04 Temperature Pressure (bar) Constr. rmsd 3.16814e+02 -7.99040e+01 1.83447e-04 Writing checkpoint, step 1619195 at Fri Dec 19 18:17:52 2014 DD step 1619999 load imb.: force 38.4% Step Time Lambda 1620000 32400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25276e+03 6.96362e+03 1.76207e+01 3.62718e+00 -5.79726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77777e+04 -1.21015e+04 -7.76142e+04 2.10563e+04 -5.65579e+04 Temperature Pressure (bar) Constr. rmsd 3.24822e+02 -3.25199e+01 1.90173e-04 DD step 1620999 load imb.: force 37.6% Step Time Lambda 1621000 32420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41612e+03 6.93464e+03 1.92674e+01 1.26070e-01 -5.79311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77086e+04 -1.20329e+04 -7.73025e+04 2.07132e+04 -5.65893e+04 Temperature Pressure (bar) Constr. rmsd 3.19530e+02 -8.95153e+01 1.88954e-04 DD step 1621999 load imb.: force 40.5% Step Time Lambda 1622000 32440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38804e+03 6.80947e+03 2.87555e+01 1.78342e+00 -5.81258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77509e+04 -1.20522e+04 -7.77009e+04 2.04623e+04 -5.72386e+04 Temperature Pressure (bar) Constr. rmsd 3.15659e+02 -3.06301e+01 1.93134e-04 DD step 1622999 load imb.: force 41.7% Step Time Lambda 1623000 32460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24717e+03 6.80271e+03 3.25180e+01 3.04227e+00 -5.76940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82325e+04 -1.20175e+04 -7.78585e+04 2.07412e+04 -5.71172e+04 Temperature Pressure (bar) Constr. rmsd 3.19962e+02 6.09626e+01 1.90370e-04 DD step 1623999 load imb.: force 35.9% Step Time Lambda 1624000 32480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35334e+03 6.89245e+03 2.35543e+01 3.03913e+00 -5.78539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80287e+04 -1.19605e+04 -7.75706e+04 2.09970e+04 -5.65737e+04 Temperature Pressure (bar) Constr. rmsd 3.23907e+02 -6.30724e+01 1.91984e-04 DD step 1624999 load imb.: force 41.9% Step Time Lambda 1625000 32500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34043e+03 7.10683e+03 1.82252e+01 2.62856e-01 -5.78985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83498e+04 -1.21500e+04 -7.79326e+04 2.09517e+04 -5.69809e+04 Temperature Pressure (bar) Constr. rmsd 3.23208e+02 7.34397e+01 2.09102e-04 DD step 1625999 load imb.: force 36.8% Step Time Lambda 1626000 32520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39660e+03 7.00575e+03 1.88488e+01 1.02857e+00 -5.81622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77256e+04 -1.20671e+04 -7.75325e+04 2.09006e+04 -5.66320e+04 Temperature Pressure (bar) Constr. rmsd 3.22420e+02 -1.30435e+01 2.05517e-04 DD step 1626999 load imb.: force 47.1% Step Time Lambda 1627000 32540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40896e+03 7.05325e+03 2.32880e+01 1.15130e+00 -5.79226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86237e+04 -1.20794e+04 -7.81390e+04 2.05963e+04 -5.75427e+04 Temperature Pressure (bar) Constr. rmsd 3.17726e+02 6.41069e+01 1.82572e-04 DD step 1627999 load imb.: force 41.4% Step Time Lambda 1628000 32560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35080e+03 6.98432e+03 1.16958e+01 3.86006e+00 -5.76137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82048e+04 -1.19513e+04 -7.74191e+04 2.06773e+04 -5.67418e+04 Temperature Pressure (bar) Constr. rmsd 3.18975e+02 -1.15895e+02 2.09074e-04 DD step 1628999 load imb.: force 44.6% Step Time Lambda 1629000 32580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31409e+03 7.03343e+03 3.44902e+01 1.92143e+00 -5.78507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79690e+04 -1.18709e+04 -7.73067e+04 2.09145e+04 -5.63922e+04 Temperature Pressure (bar) Constr. rmsd 3.22634e+02 2.62085e+01 1.93798e-04 DD step 1629999 load imb.: force 37.2% Step Time Lambda 1630000 32600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45797e+03 7.10565e+03 2.00129e+01 2.61269e+00 -5.82482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84001e+04 -1.21079e+04 -7.81700e+04 2.07469e+04 -5.74231e+04 Temperature Pressure (bar) Constr. rmsd 3.20049e+02 -3.81587e+00 1.96421e-04 DD step 1630999 load imb.: force 37.9% Step Time Lambda 1631000 32620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30812e+03 7.04571e+03 7.59525e+00 4.58324e+00 -5.80483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76953e+04 -1.18910e+04 -7.72686e+04 2.07725e+04 -5.64961e+04 Temperature Pressure (bar) Constr. rmsd 3.20444e+02 2.02377e+01 1.94185e-04 DD step 1631999 load imb.: force 43.5% Step Time Lambda 1632000 32640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52727e+03 6.86046e+03 2.30020e+01 3.49955e+00 -5.79566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80712e+04 -1.19852e+04 -7.75988e+04 2.08527e+04 -5.67461e+04 Temperature Pressure (bar) Constr. rmsd 3.21682e+02 -1.99786e+00 1.85577e-04 DD step 1632999 load imb.: force 35.6% Step Time Lambda 1633000 32660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35967e+03 7.09831e+03 2.24151e+01 7.85200e-01 -5.77012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80628e+04 -1.20625e+04 -7.73453e+04 2.05398e+04 -5.68055e+04 Temperature Pressure (bar) Constr. rmsd 3.16855e+02 -7.56438e+01 2.01719e-04 DD step 1633999 load imb.: force 38.8% Step Time Lambda 1634000 32680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23415e+03 6.96737e+03 2.16790e+01 1.11587e+00 -5.81031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83243e+04 -1.20294e+04 -7.82325e+04 2.03782e+04 -5.78543e+04 Temperature Pressure (bar) Constr. rmsd 3.14361e+02 -5.53305e+01 1.77861e-04 DD step 1634999 load imb.: force 41.2% Step Time Lambda 1635000 32700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35222e+03 6.88037e+03 2.30945e+01 3.13191e+00 -5.76754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78738e+04 -1.20326e+04 -7.73230e+04 2.03794e+04 -5.69436e+04 Temperature Pressure (bar) Constr. rmsd 3.14380e+02 -2.62526e+01 1.84877e-04 DD step 1635999 load imb.: force 39.1% Step Time Lambda 1636000 32720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38983e+03 6.84299e+03 1.89104e+01 2.28596e+00 -5.79114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78818e+04 -1.20333e+04 -7.75725e+04 2.08368e+04 -5.67357e+04 Temperature Pressure (bar) Constr. rmsd 3.21436e+02 -3.00527e+01 1.93721e-04 DD step 1636999 load imb.: force 39.8% Step Time Lambda 1637000 32740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21737e+03 7.06519e+03 7.78676e+00 4.92064e+00 -5.81188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80584e+04 -1.18956e+04 -7.77775e+04 2.08438e+04 -5.69337e+04 Temperature Pressure (bar) Constr. rmsd 3.21544e+02 4.11719e+01 1.96001e-04 DD step 1637999 load imb.: force 43.2% Step Time Lambda 1638000 32760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46294e+03 6.87194e+03 1.93783e+01 2.66577e+00 -5.79022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83007e+04 -1.19968e+04 -7.78428e+04 2.03034e+04 -5.75394e+04 Temperature Pressure (bar) Constr. rmsd 3.13208e+02 5.12042e+01 1.92487e-04 DD step 1638999 load imb.: force 43.8% Step Time Lambda 1639000 32780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41096e+03 7.05486e+03 9.50965e+00 7.24973e+00 -5.75775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82340e+04 -1.21004e+04 -7.74292e+04 2.08635e+04 -5.65658e+04 Temperature Pressure (bar) Constr. rmsd 3.21848e+02 5.90957e+01 1.97731e-04 DD step 1639999 load imb.: force 42.3% Step Time Lambda 1640000 32800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47736e+03 7.08559e+03 2.43329e+01 5.95169e-01 -5.78433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83904e+04 -1.19592e+04 -7.76050e+04 2.04646e+04 -5.71404e+04 Temperature Pressure (bar) Constr. rmsd 3.15694e+02 4.35262e+00 1.93751e-04 DD step 1640999 load imb.: force 43.5% Step Time Lambda 1641000 32820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43037e+03 6.87595e+03 1.50418e+01 3.97860e+00 -5.83840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81006e+04 -1.20626e+04 -7.82219e+04 2.07375e+04 -5.74844e+04 Temperature Pressure (bar) Constr. rmsd 3.19904e+02 -4.43913e+01 1.87230e-04 DD step 1641999 load imb.: force 40.3% Step Time Lambda 1642000 32840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64633e+03 7.03650e+03 2.59748e+01 1.94634e+00 -5.79937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83350e+04 -1.22181e+04 -7.78361e+04 2.06247e+04 -5.72114e+04 Temperature Pressure (bar) Constr. rmsd 3.18164e+02 4.53241e+01 1.89689e-04 DD step 1642999 load imb.: force 42.4% Step Time Lambda 1643000 32860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55513e+03 6.90123e+03 2.94470e+01 4.15339e+00 -5.80473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81376e+04 -1.22032e+04 -7.78981e+04 2.12683e+04 -5.66297e+04 Temperature Pressure (bar) Constr. rmsd 3.28093e+02 -6.40967e+01 1.95830e-04 DD step 1643999 load imb.: force 42.3% Step Time Lambda 1644000 32880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42022e+03 6.88934e+03 1.34378e+01 3.28160e+00 -5.80467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80318e+04 -1.20968e+04 -7.78491e+04 2.10689e+04 -5.67802e+04 Temperature Pressure (bar) Constr. rmsd 3.25017e+02 7.53282e+01 1.93406e-04 DD step 1644999 load imb.: force 37.7% Step Time Lambda 1645000 32900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36136e+03 6.93136e+03 1.28894e+01 5.10557e-01 -5.79565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84724e+04 -1.21502e+04 -7.82729e+04 2.09583e+04 -5.73146e+04 Temperature Pressure (bar) Constr. rmsd 3.23310e+02 -3.81071e+01 2.01978e-04 DD step 1645999 load imb.: force 45.7% Step Time Lambda 1646000 32920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49818e+03 6.87321e+03 2.28411e+01 2.07169e+00 -5.79908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82223e+04 -1.21843e+04 -7.80011e+04 2.06545e+04 -5.73467e+04 Temperature Pressure (bar) Constr. rmsd 3.18624e+02 -1.27774e+02 1.91375e-04 DD step 1646999 load imb.: force 37.4% Step Time Lambda 1647000 32940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29936e+03 6.80839e+03 1.49585e+01 9.65958e-01 -5.80305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77666e+04 -1.20104e+04 -7.76839e+04 2.08082e+04 -5.68756e+04 Temperature Pressure (bar) Constr. rmsd 3.20995e+02 9.03846e+00 1.89582e-04 DD step 1647999 load imb.: force 41.6% Step Time Lambda 1648000 32960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43273e+03 6.95128e+03 1.69548e+01 5.99898e+00 -5.80320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84703e+04 -1.21479e+04 -7.82432e+04 2.10013e+04 -5.72418e+04 Temperature Pressure (bar) Constr. rmsd 3.23974e+02 4.68308e+01 1.89706e-04 DD step 1648999 load imb.: force 44.9% Step Time Lambda 1649000 32980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47746e+03 6.78946e+03 1.68633e+01 4.07092e+00 -5.84018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79029e+04 -1.19705e+04 -7.79874e+04 2.04816e+04 -5.75058e+04 Temperature Pressure (bar) Constr. rmsd 3.15957e+02 6.34659e+01 1.78100e-04 DD step 1649999 load imb.: force 39.1% Step Time Lambda 1650000 33000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64528e+03 6.84765e+03 2.20383e+01 2.83583e+00 -5.82197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79562e+04 -1.21031e+04 -7.77612e+04 2.08451e+04 -5.69161e+04 Temperature Pressure (bar) Constr. rmsd 3.21563e+02 -8.10046e+01 1.93324e-04 DD step 1650999 load imb.: force 37.9% Step Time Lambda 1651000 33020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33483e+03 7.01609e+03 1.49915e+01 3.09700e+00 -5.80451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83974e+04 -1.21884e+04 -7.82619e+04 2.06578e+04 -5.76041e+04 Temperature Pressure (bar) Constr. rmsd 3.18675e+02 -4.59332e+01 1.95119e-04 DD step 1651999 load imb.: force 41.6% Step Time Lambda 1652000 33040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27201e+03 6.96489e+03 1.51434e+01 8.81684e-01 -5.80693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83830e+04 -1.19769e+04 -7.81763e+04 2.06523e+04 -5.75240e+04 Temperature Pressure (bar) Constr. rmsd 3.18590e+02 -2.87283e+01 1.97899e-04 DD step 1652999 load imb.: force 38.4% Step Time Lambda 1653000 33060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48816e+03 7.03078e+03 1.74142e+01 2.74551e+00 -5.80897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81182e+04 -1.20843e+04 -7.77531e+04 2.07149e+04 -5.70382e+04 Temperature Pressure (bar) Constr. rmsd 3.19556e+02 -1.27234e+01 2.03231e-04 DD step 1653999 load imb.: force 34.1% Step Time Lambda 1654000 33080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53455e+03 6.90974e+03 8.65793e+00 2.95890e-01 -5.77972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81615e+04 -1.21232e+04 -7.76287e+04 2.05219e+04 -5.71068e+04 Temperature Pressure (bar) Constr. rmsd 3.16579e+02 -1.61036e+02 1.96025e-04 DD step 1654999 load imb.: force 40.8% Step Time Lambda 1655000 33100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49256e+03 7.05076e+03 1.30662e+01 1.65106e+00 -5.80144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87949e+04 -1.22421e+04 -7.84934e+04 2.05278e+04 -5.79656e+04 Temperature Pressure (bar) Constr. rmsd 3.16669e+02 1.23140e+02 1.88395e-04 DD step 1655999 load imb.: force 42.8% Step Time Lambda 1656000 33120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33224e+03 6.89112e+03 1.26981e+01 1.79218e+00 -5.81343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80670e+04 -1.19514e+04 -7.79149e+04 2.09580e+04 -5.69569e+04 Temperature Pressure (bar) Constr. rmsd 3.23305e+02 6.72090e+01 2.05219e-04 DD step 1656999 load imb.: force 41.7% Step Time Lambda 1657000 33140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51766e+03 6.88905e+03 2.37618e+01 3.45471e+00 -5.78506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80615e+04 -1.20120e+04 -7.74901e+04 2.05712e+04 -5.69189e+04 Temperature Pressure (bar) Constr. rmsd 3.17340e+02 6.56828e+01 1.76783e-04 DD step 1657999 load imb.: force 35.6% Step Time Lambda 1658000 33160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29532e+03 6.77757e+03 2.04641e+01 3.93575e+00 -5.76825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77963e+04 -1.19340e+04 -7.73155e+04 2.08493e+04 -5.64662e+04 Temperature Pressure (bar) Constr. rmsd 3.21629e+02 -4.67307e+00 1.96224e-04 DD step 1658999 load imb.: force 35.7% Step Time Lambda 1659000 33180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40489e+03 6.92665e+03 1.92925e+01 3.89458e+00 -5.81732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80840e+04 -1.21941e+04 -7.80966e+04 2.08807e+04 -5.72159e+04 Temperature Pressure (bar) Constr. rmsd 3.22114e+02 -2.30773e+01 1.90477e-04 DD step 1659999 load imb.: force 41.6% Step Time Lambda 1660000 33200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40984e+03 6.89324e+03 2.55480e+01 1.60858e+00 -5.77183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78316e+04 -1.20244e+04 -7.72441e+04 2.10312e+04 -5.62129e+04 Temperature Pressure (bar) Constr. rmsd 3.24434e+02 1.34582e+02 1.86299e-04 DD step 1660999 load imb.: force 40.6% Step Time Lambda 1661000 33220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43903e+03 6.95680e+03 1.88228e+01 2.08634e+00 -5.76535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87200e+04 -1.21797e+04 -7.81365e+04 2.08411e+04 -5.72954e+04 Temperature Pressure (bar) Constr. rmsd 3.21502e+02 -3.84875e+01 2.07224e-04 DD step 1661999 load imb.: force 36.2% Step Time Lambda 1662000 33240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59650e+03 6.92217e+03 1.71614e+01 3.48574e+00 -5.80543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80852e+04 -1.20211e+04 -7.76213e+04 2.10259e+04 -5.65954e+04 Temperature Pressure (bar) Constr. rmsd 3.24353e+02 -1.45574e+02 1.94437e-04 DD step 1662999 load imb.: force 40.8% Step Time Lambda 1663000 33260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52048e+03 6.78706e+03 2.15079e+01 9.55857e+00 -5.76792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80875e+04 -1.19223e+04 -7.73503e+04 2.09565e+04 -5.63938e+04 Temperature Pressure (bar) Constr. rmsd 3.23283e+02 1.08580e+02 1.82316e-04 DD step 1663999 load imb.: force 40.4% Step Time Lambda 1664000 33280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33871e+03 6.85605e+03 1.74977e+01 2.34651e+00 -5.78705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81541e+04 -1.20455e+04 -7.78555e+04 2.09569e+04 -5.68986e+04 Temperature Pressure (bar) Constr. rmsd 3.23289e+02 -1.02750e+02 2.10646e-04 DD step 1664999 load imb.: force 40.2% Step Time Lambda 1665000 33300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51651e+03 6.87323e+03 1.47427e+01 1.10833e+00 -5.84804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76825e+04 -1.20300e+04 -7.77873e+04 2.13536e+04 -5.64337e+04 Temperature Pressure (bar) Constr. rmsd 3.29408e+02 3.41403e+01 2.08102e-04 DD step 1665999 load imb.: force 42.8% Step Time Lambda 1666000 33320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51429e+03 6.97757e+03 2.39982e+01 4.36726e+00 -5.81059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82002e+04 -1.21339e+04 -7.79199e+04 2.07694e+04 -5.71505e+04 Temperature Pressure (bar) Constr. rmsd 3.20396e+02 3.71754e+01 1.76236e-04 DD step 1666999 load imb.: force 42.0% Step Time Lambda 1667000 33340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54228e+03 6.97698e+03 1.46440e+01 4.74576e+00 -5.81656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75813e+04 -1.19425e+04 -7.71507e+04 2.05337e+04 -5.66170e+04 Temperature Pressure (bar) Constr. rmsd 3.16761e+02 -2.50025e+01 1.94960e-04 DD step 1667999 load imb.: force 37.8% Step Time Lambda 1668000 33360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35376e+03 7.03561e+03 1.65307e+01 2.42970e+00 -5.83189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79729e+04 -1.20677e+04 -7.79512e+04 2.08674e+04 -5.70838e+04 Temperature Pressure (bar) Constr. rmsd 3.21908e+02 -3.10933e+00 1.95104e-04 DD step 1668999 load imb.: force 43.3% Step Time Lambda 1669000 33380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26665e+03 6.91968e+03 1.85143e+01 1.74451e+00 -5.72510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82414e+04 -1.20664e+04 -7.73521e+04 2.07933e+04 -5.65589e+04 Temperature Pressure (bar) Constr. rmsd 3.20764e+02 -7.87270e+01 2.15637e-04 DD step 1669999 load imb.: force 48.3% Step Time Lambda 1670000 33400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38428e+03 6.93173e+03 2.55786e+01 2.29059e+00 -5.81775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82759e+04 -1.19612e+04 -7.80707e+04 2.07467e+04 -5.73241e+04 Temperature Pressure (bar) Constr. rmsd 3.20045e+02 1.29646e+01 1.97898e-04 DD step 1670999 load imb.: force 40.8% Step Time Lambda 1671000 33420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54196e+03 7.00140e+03 2.84499e+01 5.05358e+00 -5.80978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82402e+04 -1.21227e+04 -7.78838e+04 2.08582e+04 -5.70256e+04 Temperature Pressure (bar) Constr. rmsd 3.21766e+02 -1.12390e+02 2.01196e-04 DD step 1671999 load imb.: force 37.5% Step Time Lambda 1672000 33440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21225e+03 6.98358e+03 2.11155e+01 3.52524e+00 -5.81212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82499e+04 -1.20498e+04 -7.82004e+04 2.10364e+04 -5.71640e+04 Temperature Pressure (bar) Constr. rmsd 3.24515e+02 -8.01216e+01 1.91042e-04 DD step 1672999 load imb.: force 45.4% Step Time Lambda 1673000 33460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53470e+03 7.09398e+03 2.15118e+01 3.30952e+00 -5.74979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86792e+04 -1.22601e+04 -7.77837e+04 2.05573e+04 -5.72265e+04 Temperature Pressure (bar) Constr. rmsd 3.17124e+02 6.60408e+01 2.05861e-04 DD step 1673999 load imb.: force 50.7% Step Time Lambda 1674000 33480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42278e+03 6.87352e+03 1.78373e+01 4.13073e+00 -5.82914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81447e+04 -1.19929e+04 -7.81107e+04 2.08401e+04 -5.72706e+04 Temperature Pressure (bar) Constr. rmsd 3.21487e+02 -3.96467e+01 1.92592e-04 DD step 1674999 load imb.: force 34.7% Step Time Lambda 1675000 33500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23814e+03 7.04838e+03 2.27187e+01 1.54372e+00 -5.79371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80033e+04 -1.20576e+04 -7.76872e+04 2.07132e+04 -5.69740e+04 Temperature Pressure (bar) Constr. rmsd 3.19529e+02 6.54090e+01 1.96186e-04 DD step 1675999 load imb.: force 46.5% Step Time Lambda 1676000 33520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38157e+03 6.94200e+03 1.67355e+01 4.50399e-01 -5.82586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81230e+04 -1.20585e+04 -7.80994e+04 2.06864e+04 -5.74129e+04 Temperature Pressure (bar) Constr. rmsd 3.19116e+02 4.03267e+00 1.97828e-04 DD step 1676999 load imb.: force 37.6% Step Time Lambda 1677000 33540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22547e+03 7.01248e+03 1.72946e+01 2.63181e+00 -5.82339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83025e+04 -1.20589e+04 -7.83375e+04 2.08470e+04 -5.74905e+04 Temperature Pressure (bar) Constr. rmsd 3.21593e+02 -1.18448e+01 2.35286e-04 DD step 1677999 load imb.: force 40.8% Step Time Lambda 1678000 33560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51947e+03 6.87350e+03 1.56976e+01 4.66297e+00 -5.78305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82123e+04 -1.20935e+04 -7.77230e+04 2.06328e+04 -5.70902e+04 Temperature Pressure (bar) Constr. rmsd 3.18288e+02 5.23384e+00 1.87833e-04 DD step 1678999 load imb.: force 43.1% Step Time Lambda 1679000 33580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48717e+03 6.95304e+03 9.20154e+00 2.37294e+00 -5.81059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88138e+04 -1.20738e+04 -7.85418e+04 2.05840e+04 -5.79578e+04 Temperature Pressure (bar) Constr. rmsd 3.17536e+02 -2.93899e+01 1.95101e-04 DD step 1679999 load imb.: force 39.6% Step Time Lambda 1680000 33600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26864e+03 7.01716e+03 3.48876e+01 3.44665e+00 -5.78039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87039e+04 -1.20334e+04 -7.82170e+04 2.07676e+04 -5.74494e+04 Temperature Pressure (bar) Constr. rmsd 3.20368e+02 -1.05849e+02 2.06763e-04 DD step 1680999 load imb.: force 42.4% Step Time Lambda 1681000 33620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44158e+03 6.93405e+03 5.46999e+00 3.50497e+00 -5.76023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80263e+04 -1.20538e+04 -7.72977e+04 2.04997e+04 -5.67980e+04 Temperature Pressure (bar) Constr. rmsd 3.16236e+02 3.16255e+01 2.00169e-04 DD step 1681999 load imb.: force 35.4% Step Time Lambda 1682000 33640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45390e+03 7.03096e+03 1.69351e+01 2.62503e+00 -5.82147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81876e+04 -1.20854e+04 -7.79833e+04 2.09556e+04 -5.70277e+04 Temperature Pressure (bar) Constr. rmsd 3.23269e+02 -7.34870e+01 2.03039e-04 DD step 1682999 load imb.: force 43.2% Step Time Lambda 1683000 33660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34848e+03 6.89595e+03 1.52528e+01 6.86297e+00 -5.75109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84092e+04 -1.20477e+04 -7.77013e+04 2.03753e+04 -5.73260e+04 Temperature Pressure (bar) Constr. rmsd 3.14316e+02 1.99045e+01 1.93223e-04 DD step 1683999 load imb.: force 40.6% Step Time Lambda 1684000 33680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40206e+03 6.84834e+03 1.17306e+01 3.31312e+00 -5.81351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78823e+04 -1.21765e+04 -7.79286e+04 2.09937e+04 -5.69349e+04 Temperature Pressure (bar) Constr. rmsd 3.23856e+02 -5.14215e+01 1.91843e-04 DD step 1684999 load imb.: force 41.9% Step Time Lambda 1685000 33700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40223e+03 6.88382e+03 8.46927e+00 1.15958e+00 -5.76904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81105e+04 -1.20421e+04 -7.75472e+04 2.06906e+04 -5.68566e+04 Temperature Pressure (bar) Constr. rmsd 3.19181e+02 4.62656e+01 1.93970e-04 DD step 1685999 load imb.: force 35.2% Step Time Lambda 1686000 33720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40223e+03 6.98867e+03 2.03669e+01 4.07363e+00 -5.76651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81681e+04 -1.20470e+04 -7.74649e+04 2.09860e+04 -5.64789e+04 Temperature Pressure (bar) Constr. rmsd 3.23737e+02 -3.99573e+01 1.86121e-04 DD step 1686999 load imb.: force 40.6% Step Time Lambda 1687000 33740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53407e+03 7.04580e+03 3.03994e+01 2.37682e+00 -5.79089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84820e+04 -1.20865e+04 -7.78647e+04 2.04444e+04 -5.74203e+04 Temperature Pressure (bar) Constr. rmsd 3.15383e+02 1.18652e+01 1.92651e-04 DD step 1687999 load imb.: force 34.3% Step Time Lambda 1688000 33760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36779e+03 6.88081e+03 2.53401e+01 2.82357e+00 -5.84414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84504e+04 -1.20781e+04 -7.86932e+04 2.10495e+04 -5.76437e+04 Temperature Pressure (bar) Constr. rmsd 3.24717e+02 2.39988e+01 2.06139e-04 DD step 1688999 load imb.: force 46.8% Step Time Lambda 1689000 33780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25681e+03 6.93686e+03 7.12583e+00 4.19394e+00 -5.78038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82884e+04 -1.20475e+04 -7.79346e+04 2.08620e+04 -5.70726e+04 Temperature Pressure (bar) Constr. rmsd 3.21825e+02 9.68028e+01 1.80289e-04 DD step 1689999 load imb.: force 40.9% Step Time Lambda 1690000 33800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37293e+03 6.60046e+03 2.70742e+01 3.90098e+00 -5.80604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77667e+04 -1.19195e+04 -7.77423e+04 2.07115e+04 -5.70308e+04 Temperature Pressure (bar) Constr. rmsd 3.19503e+02 -7.63952e+01 2.04592e-04 DD step 1690999 load imb.: force 37.8% Step Time Lambda 1691000 33820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27468e+03 6.83277e+03 1.29182e+01 3.17395e+00 -5.79413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79317e+04 -1.20196e+04 -7.77690e+04 2.05183e+04 -5.72508e+04 Temperature Pressure (bar) Constr. rmsd 3.16523e+02 4.50983e+01 1.79171e-04 DD step 1691999 load imb.: force 51.5% Step Time Lambda 1692000 33840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50837e+03 6.83135e+03 1.36650e+01 4.01066e+00 -5.80877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80883e+04 -1.20415e+04 -7.78601e+04 2.07060e+04 -5.71541e+04 Temperature Pressure (bar) Constr. rmsd 3.19419e+02 -1.10278e+01 1.88463e-04 DD step 1692999 load imb.: force 39.5% Step Time Lambda 1693000 33860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45650e+03 6.90882e+03 1.93023e+01 4.71360e+00 -5.84109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82261e+04 -1.21277e+04 -7.83753e+04 2.05923e+04 -5.77831e+04 Temperature Pressure (bar) Constr. rmsd 3.17664e+02 -4.68390e+01 2.07064e-04 DD step 1693999 load imb.: force 40.1% Step Time Lambda 1694000 33880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32427e+03 7.06168e+03 3.09682e+01 1.61566e+00 -5.80264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87247e+04 -1.20893e+04 -7.84220e+04 2.06724e+04 -5.77496e+04 Temperature Pressure (bar) Constr. rmsd 3.18899e+02 -1.41719e+01 2.08021e-04 DD step 1694999 load imb.: force 37.8% Step Time Lambda 1695000 33900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42779e+03 6.91332e+03 2.90840e+01 2.13280e+00 -5.77239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78006e+04 -1.20019e+04 -7.71540e+04 2.05942e+04 -5.65598e+04 Temperature Pressure (bar) Constr. rmsd 3.17694e+02 -1.51281e+02 1.94182e-04 DD step 1695999 load imb.: force 36.0% Step Time Lambda 1696000 33920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32244e+03 6.88283e+03 3.01640e+01 5.72136e+00 -5.79943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85358e+04 -1.20481e+04 -7.83370e+04 2.06393e+04 -5.76977e+04 Temperature Pressure (bar) Constr. rmsd 3.18389e+02 -4.23622e+01 1.79078e-04 DD step 1696999 load imb.: force 39.6% Step Time Lambda 1697000 33940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29882e+03 6.82550e+03 3.29399e+01 6.81539e-01 -5.74751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85248e+04 -1.20418e+04 -7.78838e+04 2.11127e+04 -5.67711e+04 Temperature Pressure (bar) Constr. rmsd 3.25692e+02 5.61186e+01 2.02195e-04 DD step 1697999 load imb.: force 34.8% Step Time Lambda 1698000 33960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33801e+03 6.95919e+03 2.47295e+01 3.20989e+00 -5.73657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84262e+04 -1.20414e+04 -7.75081e+04 2.03408e+04 -5.71674e+04 Temperature Pressure (bar) Constr. rmsd 3.13784e+02 -2.35632e+01 2.15477e-04 DD step 1698999 load imb.: force 39.7% Step Time Lambda 1699000 33980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24502e+03 6.96143e+03 1.43062e+01 1.17140e+00 -5.74902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84682e+04 -1.21131e+04 -7.78496e+04 2.10052e+04 -5.68444e+04 Temperature Pressure (bar) Constr. rmsd 3.24034e+02 -1.24960e+02 2.02937e-04 DD step 1699999 load imb.: force 42.3% Step Time Lambda 1700000 34000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33923e+03 6.90973e+03 1.65133e+01 5.64885e+00 -5.77047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79586e+04 -1.19238e+04 -7.73160e+04 2.04382e+04 -5.68778e+04 Temperature Pressure (bar) Constr. rmsd 3.15288e+02 5.84487e+01 1.81616e-04 DD step 1700999 load imb.: force 36.6% Step Time Lambda 1701000 34020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41189e+03 6.96195e+03 1.69916e+01 2.32942e+00 -5.80358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84584e+04 -1.21772e+04 -7.82782e+04 2.07293e+04 -5.75489e+04 Temperature Pressure (bar) Constr. rmsd 3.19778e+02 6.78748e+01 1.98545e-04 DD step 1701999 load imb.: force 43.8% Step Time Lambda 1702000 34040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39074e+03 6.89739e+03 1.03868e+01 2.15340e+00 -5.78401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82329e+04 -1.21477e+04 -7.79201e+04 2.08398e+04 -5.70803e+04 Temperature Pressure (bar) Constr. rmsd 3.21482e+02 7.02709e+01 1.84281e-04 DD step 1702999 load imb.: force 35.2% Step Time Lambda 1703000 34060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40937e+03 6.79152e+03 1.89933e+01 2.81874e+00 -5.80548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80341e+04 -1.19851e+04 -7.78513e+04 2.09529e+04 -5.68984e+04 Temperature Pressure (bar) Constr. rmsd 3.23227e+02 7.57823e+01 1.95064e-04 DD step 1703999 load imb.: force 42.9% Step Time Lambda 1704000 34080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44327e+03 6.98223e+03 1.39214e+01 7.79192e-01 -5.83082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83207e+04 -1.22551e+04 -7.84438e+04 2.05599e+04 -5.78839e+04 Temperature Pressure (bar) Constr. rmsd 3.17164e+02 7.72744e+01 1.97457e-04 DD step 1704999 load imb.: force 40.3% Step Time Lambda 1705000 34100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28595e+03 6.86026e+03 2.72201e+01 7.10678e+00 -5.75138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81368e+04 -1.19495e+04 -7.74196e+04 2.07317e+04 -5.66879e+04 Temperature Pressure (bar) Constr. rmsd 3.19815e+02 1.89281e+01 2.04895e-04 DD step 1705999 load imb.: force 39.1% Step Time Lambda 1706000 34120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46030e+03 6.85360e+03 1.98908e+01 8.27456e+00 -5.79183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83863e+04 -1.20947e+04 -7.80572e+04 2.09381e+04 -5.71191e+04 Temperature Pressure (bar) Constr. rmsd 3.22999e+02 4.77758e+01 2.03424e-04 DD step 1706999 load imb.: force 45.9% Step Time Lambda 1707000 34140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49585e+03 6.78764e+03 9.94449e+00 9.94874e-01 -5.76149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82470e+04 -1.20242e+04 -7.75917e+04 2.07371e+04 -5.68546e+04 Temperature Pressure (bar) Constr. rmsd 3.19898e+02 1.05064e+02 1.90481e-04 DD step 1707999 load imb.: force 37.4% Step Time Lambda 1708000 34160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19350e+03 7.04026e+03 2.21168e+01 1.80614e+00 -5.78327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78964e+04 -1.19415e+04 -7.74129e+04 2.05028e+04 -5.69101e+04 Temperature Pressure (bar) Constr. rmsd 3.16283e+02 -4.13670e+01 2.07248e-04 DD step 1708999 load imb.: force 37.8% Step Time Lambda 1709000 34180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42937e+03 6.86394e+03 2.02401e+01 4.53747e+00 -5.81555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80985e+04 -1.20076e+04 -7.79435e+04 2.10212e+04 -5.69223e+04 Temperature Pressure (bar) Constr. rmsd 3.24281e+02 1.16892e+02 1.77804e-04 DD step 1709999 load imb.: force 39.5% Step Time Lambda 1710000 34200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32983e+03 6.83184e+03 2.63410e+01 5.06391e+00 -5.75410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84415e+04 -1.20228e+04 -7.78122e+04 2.07436e+04 -5.70686e+04 Temperature Pressure (bar) Constr. rmsd 3.19999e+02 3.39419e+01 2.46560e-04 DD step 1710999 load imb.: force 38.4% Step Time Lambda 1711000 34220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46078e+03 6.99670e+03 1.19628e+01 1.29527e+00 -5.81452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80462e+04 -1.20157e+04 -7.77364e+04 2.07751e+04 -5.69613e+04 Temperature Pressure (bar) Constr. rmsd 3.20485e+02 -3.08967e+01 2.03262e-04 DD step 1711999 load imb.: force 42.6% Step Time Lambda 1712000 34240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24815e+03 6.87696e+03 1.22280e+01 7.44890e+00 -5.79705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79888e+04 -1.19580e+04 -7.77726e+04 2.05622e+04 -5.72104e+04 Temperature Pressure (bar) Constr. rmsd 3.17200e+02 -1.34859e+01 1.84466e-04 DD step 1712999 load imb.: force 42.3% Step Time Lambda 1713000 34260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62806e+03 6.89083e+03 1.96017e+01 1.08681e+01 -5.82634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82177e+04 -1.21891e+04 -7.81209e+04 2.09311e+04 -5.71898e+04 Temperature Pressure (bar) Constr. rmsd 3.22890e+02 1.52002e+01 2.02149e-04 DD step 1713999 load imb.: force 38.8% Step Time Lambda 1714000 34280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25490e+03 6.93654e+03 2.47242e+01 1.30034e+00 -5.77806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81509e+04 -1.18821e+04 -7.75962e+04 2.07610e+04 -5.68351e+04 Temperature Pressure (bar) Constr. rmsd 3.20267e+02 -1.58442e+01 2.10851e-04 DD step 1714999 load imb.: force 43.4% Step Time Lambda 1715000 34300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47450e+03 6.68374e+03 2.99577e+01 1.62689e+00 -5.79941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80796e+04 -1.20220e+04 -7.79059e+04 2.04804e+04 -5.74255e+04 Temperature Pressure (bar) Constr. rmsd 3.15938e+02 -1.92597e+01 1.83424e-04 DD step 1715999 load imb.: force 41.1% Step Time Lambda 1716000 34320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32175e+03 6.87956e+03 1.76004e+01 3.09538e+00 -5.75384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80507e+04 -1.19846e+04 -7.73517e+04 2.09509e+04 -5.64008e+04 Temperature Pressure (bar) Constr. rmsd 3.23197e+02 -7.04811e+01 2.06431e-04 DD step 1716999 load imb.: force 40.4% Step Time Lambda 1717000 34340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37915e+03 6.84924e+03 2.66457e+01 3.26896e+00 -5.78974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85681e+04 -1.21994e+04 -7.84065e+04 2.08263e+04 -5.75802e+04 Temperature Pressure (bar) Constr. rmsd 3.21275e+02 1.49769e+01 2.17412e-04 DD step 1717999 load imb.: force 39.7% Step Time Lambda 1718000 34360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38996e+03 6.97455e+03 1.30941e+01 3.48179e-01 -5.79200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84599e+04 -1.20258e+04 -7.80278e+04 2.10145e+04 -5.70133e+04 Temperature Pressure (bar) Constr. rmsd 3.24177e+02 -4.71319e+01 1.94090e-04 DD step 1718999 load imb.: force 36.4% Step Time Lambda 1719000 34380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21775e+03 6.97299e+03 2.37938e+01 4.11957e+00 -5.81699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82611e+04 -1.20312e+04 -7.82435e+04 2.05847e+04 -5.76588e+04 Temperature Pressure (bar) Constr. rmsd 3.17547e+02 -2.57579e+01 1.99755e-04 DD step 1719999 load imb.: force 45.9% Step Time Lambda 1720000 34400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39613e+03 6.88570e+03 1.27035e+01 3.88730e+00 -5.79225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80691e+04 -1.19954e+04 -7.76886e+04 2.08866e+04 -5.68021e+04 Temperature Pressure (bar) Constr. rmsd 3.22204e+02 -4.88079e+01 1.90672e-04 DD step 1720999 load imb.: force 40.9% Step Time Lambda 1721000 34420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39025e+03 6.87492e+03 2.04133e+01 6.78584e-01 -5.80547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83426e+04 -1.21373e+04 -7.82483e+04 2.04079e+04 -5.78404e+04 Temperature Pressure (bar) Constr. rmsd 3.14820e+02 -1.52592e+01 2.00614e-04 DD step 1721999 load imb.: force 38.8% Step Time Lambda 1722000 34440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42862e+03 6.86656e+03 1.05634e+01 3.49231e+00 -5.80485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84406e+04 -1.22261e+04 -7.84060e+04 2.08089e+04 -5.75971e+04 Temperature Pressure (bar) Constr. rmsd 3.21006e+02 1.89691e+02 1.94588e-04 DD step 1722999 load imb.: force 40.8% Step Time Lambda 1723000 34460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25809e+03 7.04514e+03 2.15028e+01 1.18698e+00 -5.79718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84453e+04 -1.21946e+04 -7.82858e+04 2.05929e+04 -5.76929e+04 Temperature Pressure (bar) Constr. rmsd 3.17674e+02 -7.58653e+01 1.91653e-04 DD step 1723999 load imb.: force 41.0% Step Time Lambda 1724000 34480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51358e+03 6.93035e+03 1.83999e+01 2.54332e+00 -5.80548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82344e+04 -1.20400e+04 -7.78643e+04 2.07150e+04 -5.71493e+04 Temperature Pressure (bar) Constr. rmsd 3.19557e+02 4.13617e+00 1.97773e-04 DD step 1724999 load imb.: force 34.3% Step Time Lambda 1725000 34500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35563e+03 6.95462e+03 2.68440e+01 1.04770e+00 -5.78992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84291e+04 -1.20662e+04 -7.80564e+04 2.09512e+04 -5.71052e+04 Temperature Pressure (bar) Constr. rmsd 3.23201e+02 -3.62008e+00 1.97692e-04 DD step 1725999 load imb.: force 37.4% Step Time Lambda 1726000 34520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58084e+03 6.92312e+03 4.99759e+00 5.95483e-01 -5.83513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80646e+04 -1.20711e+04 -7.79775e+04 2.10647e+04 -5.69128e+04 Temperature Pressure (bar) Constr. rmsd 3.24952e+02 -2.80801e+01 1.81481e-04 DD step 1726999 load imb.: force 42.6% Step Time Lambda 1727000 34540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31220e+03 6.95447e+03 1.63037e+01 2.42423e+00 -5.76119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86999e+04 -1.20794e+04 -7.81058e+04 2.08157e+04 -5.72901e+04 Temperature Pressure (bar) Constr. rmsd 3.21110e+02 -5.25508e+01 1.89376e-04 DD step 1727999 load imb.: force 37.0% Step Time Lambda 1728000 34560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39320e+03 7.08116e+03 1.64576e+01 2.59716e+00 -5.76002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83955e+04 -1.19177e+04 -7.74199e+04 2.06444e+04 -5.67755e+04 Temperature Pressure (bar) Constr. rmsd 3.18467e+02 -6.00790e+01 1.93527e-04 DD step 1728999 load imb.: force 41.0% Step Time Lambda 1729000 34580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37303e+03 7.04519e+03 1.26039e+01 2.40596e+00 -5.76521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81110e+04 -1.21372e+04 -7.74670e+04 2.03179e+04 -5.71490e+04 Temperature Pressure (bar) Constr. rmsd 3.13432e+02 -5.91582e+01 1.86062e-04 DD step 1729999 load imb.: force 35.1% Step Time Lambda 1730000 34600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42465e+03 6.90103e+03 1.72928e+01 2.19981e+00 -5.78633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78631e+04 -1.20198e+04 -7.74010e+04 2.06443e+04 -5.67568e+04 Temperature Pressure (bar) Constr. rmsd 3.18466e+02 -5.94390e+01 1.85513e-04 DD step 1730999 load imb.: force 41.1% Step Time Lambda 1731000 34620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42093e+03 6.88121e+03 3.41609e+01 5.42107e+00 -5.79356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85017e+04 -1.20638e+04 -7.81594e+04 2.05479e+04 -5.76115e+04 Temperature Pressure (bar) Constr. rmsd 3.16979e+02 -5.84921e+01 1.91498e-04 DD step 1731999 load imb.: force 36.1% Step Time Lambda 1732000 34640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39957e+03 7.13256e+03 2.79714e+01 3.57119e+00 -5.78210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83031e+04 -1.21484e+04 -7.77088e+04 2.08534e+04 -5.68554e+04 Temperature Pressure (bar) Constr. rmsd 3.21692e+02 2.02852e+01 1.96017e-04 DD step 1732999 load imb.: force 44.3% Step Time Lambda 1733000 34660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43763e+03 7.00563e+03 1.71475e+01 2.01064e+00 -5.77458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81223e+04 -1.19480e+04 -7.73537e+04 2.10959e+04 -5.62578e+04 Temperature Pressure (bar) Constr. rmsd 3.25433e+02 2.86300e+01 1.99543e-04 DD step 1733999 load imb.: force 37.1% Step Time Lambda 1734000 34680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50017e+03 6.92017e+03 2.25228e+01 3.22979e+00 -5.79959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78696e+04 -1.20616e+04 -7.74810e+04 2.09682e+04 -5.65128e+04 Temperature Pressure (bar) Constr. rmsd 3.23464e+02 -7.19609e+01 2.00973e-04 DD step 1734999 load imb.: force 38.1% Step Time Lambda 1735000 34700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20746e+03 7.05498e+03 1.16992e+01 4.08089e+00 -5.80465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81840e+04 -1.20572e+04 -7.80095e+04 2.08320e+04 -5.71775e+04 Temperature Pressure (bar) Constr. rmsd 3.21361e+02 5.87864e+01 1.90981e-04 DD step 1735999 load imb.: force 42.8% Step Time Lambda 1736000 34720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45622e+03 6.87104e+03 1.71409e+01 1.18164e+00 -5.82606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82928e+04 -1.22089e+04 -7.84168e+04 2.07849e+04 -5.76319e+04 Temperature Pressure (bar) Constr. rmsd 3.20636e+02 -3.61311e+01 2.01240e-04 DD step 1736999 load imb.: force 33.6% Step Time Lambda 1737000 34740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43342e+03 6.93456e+03 5.24595e+01 1.52335e+00 -5.79308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80920e+04 -1.20265e+04 -7.76274e+04 2.04933e+04 -5.71341e+04 Temperature Pressure (bar) Constr. rmsd 3.16137e+02 -6.93946e+01 1.79521e-04 DD step 1737999 load imb.: force 43.1% Step Time Lambda 1738000 34760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33686e+03 6.98360e+03 2.14027e+01 1.23618e+00 -5.80256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80681e+04 -1.20283e+04 -7.77789e+04 2.10819e+04 -5.66970e+04 Temperature Pressure (bar) Constr. rmsd 3.25218e+02 9.80384e+01 2.06020e-04 DD step 1738999 load imb.: force 35.7% Step Time Lambda 1739000 34780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16549e+03 6.99666e+03 2.02207e+01 3.29507e+00 -5.77567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80349e+04 -1.19570e+04 -7.75630e+04 2.08196e+04 -5.67434e+04 Temperature Pressure (bar) Constr. rmsd 3.21171e+02 -1.51771e+00 2.01073e-04 DD step 1739999 load imb.: force 46.3% Step Time Lambda 1740000 34800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45396e+03 7.00060e+03 2.45874e+01 9.14963e-01 -5.78155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84685e+04 -1.20510e+04 -7.78549e+04 2.08127e+04 -5.70422e+04 Temperature Pressure (bar) Constr. rmsd 3.21065e+02 -2.87080e+01 1.90988e-04 DD step 1740999 load imb.: force 38.6% Step Time Lambda 1741000 34820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39024e+03 6.86851e+03 1.63127e+01 4.31702e+00 -5.78527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80791e+04 -1.20643e+04 -7.77168e+04 2.08464e+04 -5.68704e+04 Temperature Pressure (bar) Constr. rmsd 3.21584e+02 -3.01359e+01 2.01361e-04 DD step 1741999 load imb.: force 49.4% Step Time Lambda 1742000 34840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14737e+03 6.94820e+03 2.31574e+01 2.58004e+00 -5.80072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84548e+04 -1.19242e+04 -7.82649e+04 2.04293e+04 -5.78356e+04 Temperature Pressure (bar) Constr. rmsd 3.15150e+02 1.18088e+01 1.96280e-04 DD step 1742999 load imb.: force 39.7% Step Time Lambda 1743000 34860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54287e+03 6.82623e+03 1.35151e+01 4.50049e+00 -5.80141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82251e+04 -1.20095e+04 -7.78615e+04 2.10008e+04 -5.68607e+04 Temperature Pressure (bar) Constr. rmsd 3.23966e+02 7.84135e+01 1.92780e-04 DD step 1743999 load imb.: force 36.8% Step Time Lambda 1744000 34880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25830e+03 6.81701e+03 9.99837e+00 2.15418e+00 -5.74954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75108e+04 -1.19696e+04 -7.68883e+04 2.06942e+04 -5.61941e+04 Temperature Pressure (bar) Constr. rmsd 3.19236e+02 -3.68240e+01 2.00860e-04 DD step 1744999 load imb.: force 36.1% Step Time Lambda 1745000 34900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26143e+03 6.86798e+03 1.29748e+01 1.21374e+00 -5.78526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81922e+04 -1.20461e+04 -7.79473e+04 2.06491e+04 -5.72982e+04 Temperature Pressure (bar) Constr. rmsd 3.18540e+02 3.01946e+01 1.95359e-04 DD step 1745999 load imb.: force 36.0% Step Time Lambda 1746000 34920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56975e+03 6.96603e+03 1.59319e+01 1.19636e+00 -5.77919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82545e+04 -1.21045e+04 -7.75980e+04 2.07359e+04 -5.68620e+04 Temperature Pressure (bar) Constr. rmsd 3.19880e+02 3.87456e+01 1.88741e-04 DD step 1746999 load imb.: force 38.1% Step Time Lambda 1747000 34940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43630e+03 7.08341e+03 2.11875e+01 9.33883e-01 -5.81166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81520e+04 -1.21333e+04 -7.78602e+04 2.08305e+04 -5.70297e+04 Temperature Pressure (bar) Constr. rmsd 3.21339e+02 3.57789e+01 2.03979e-04 DD step 1747999 load imb.: force 39.8% Step Time Lambda 1748000 34960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28502e+03 7.01166e+03 1.83937e+01 5.54628e+00 -5.76589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77855e+04 -1.19447e+04 -7.70685e+04 2.09347e+04 -5.61338e+04 Temperature Pressure (bar) Constr. rmsd 3.22946e+02 -1.15311e+02 2.01602e-04 DD step 1748999 load imb.: force 37.1% Step Time Lambda 1749000 34980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35341e+03 7.06941e+03 1.72924e+01 2.39606e+00 -5.79898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86011e+04 -1.20061e+04 -7.81545e+04 2.06813e+04 -5.74731e+04 Temperature Pressure (bar) Constr. rmsd 3.19038e+02 6.51595e+01 2.12221e-04 DD step 1749999 load imb.: force 35.6% Step Time Lambda 1750000 35000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55342e+03 6.88968e+03 2.01480e+01 2.78000e+00 -5.80936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82049e+04 -1.21904e+04 -7.80228e+04 2.07082e+04 -5.73146e+04 Temperature Pressure (bar) Constr. rmsd 3.19453e+02 -2.85655e+01 2.01481e-04 DD step 1750999 load imb.: force 37.6% Step Time Lambda 1751000 35020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41800e+03 6.94075e+03 1.41700e+01 8.78279e-01 -5.80648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82095e+04 -1.21702e+04 -7.80708e+04 2.03116e+04 -5.77592e+04 Temperature Pressure (bar) Constr. rmsd 3.13334e+02 -5.86775e+01 1.95400e-04 DD step 1751999 load imb.: force 41.7% Step Time Lambda 1752000 35040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42054e+03 6.89197e+03 2.26176e+01 2.62392e+00 -5.76682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77251e+04 -1.21015e+04 -7.71570e+04 2.06007e+04 -5.65564e+04 Temperature Pressure (bar) Constr. rmsd 3.17793e+02 -2.89293e+00 1.99548e-04 DD step 1752999 load imb.: force 39.9% Step Time Lambda 1753000 35060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38706e+03 6.86342e+03 2.38996e+01 5.64130e+00 -5.80795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80266e+04 -1.19474e+04 -7.77735e+04 2.04809e+04 -5.72925e+04 Temperature Pressure (bar) Constr. rmsd 3.15947e+02 -7.07162e+01 1.82768e-04 DD step 1753999 load imb.: force 44.6% Step Time Lambda 1754000 35080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42275e+03 6.95926e+03 2.35224e+01 3.71909e+00 -5.79784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78792e+04 -1.21120e+04 -7.75603e+04 2.04099e+04 -5.71504e+04 Temperature Pressure (bar) Constr. rmsd 3.14850e+02 1.35558e+02 1.81852e-04 DD step 1754999 load imb.: force 42.6% Step Time Lambda 1755000 35100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46108e+03 6.98095e+03 2.70539e+01 1.98970e+00 -5.81590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83063e+04 -1.20493e+04 -7.80435e+04 2.09431e+04 -5.71004e+04 Temperature Pressure (bar) Constr. rmsd 3.23076e+02 -3.18910e+01 1.89595e-04 DD step 1755999 load imb.: force 43.8% Step Time Lambda 1756000 35120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30950e+03 6.80556e+03 1.97452e+01 3.06193e+00 -5.78300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80694e+04 -1.20711e+04 -7.78326e+04 2.11451e+04 -5.66874e+04 Temperature Pressure (bar) Constr. rmsd 3.26193e+02 1.31540e+01 2.04576e-04 DD step 1756999 load imb.: force 40.3% Step Time Lambda 1757000 35140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36189e+03 6.74980e+03 1.39081e+01 1.10016e+00 -5.77735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76177e+04 -1.19789e+04 -7.72434e+04 2.03184e+04 -5.69250e+04 Temperature Pressure (bar) Constr. rmsd 3.13439e+02 -8.86255e+00 1.88633e-04 DD step 1757999 load imb.: force 37.0% Step Time Lambda 1758000 35160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32974e+03 6.87502e+03 1.38801e+01 1.04964e+00 -5.82290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79640e+04 -1.19620e+04 -7.79353e+04 2.05437e+04 -5.73916e+04 Temperature Pressure (bar) Constr. rmsd 3.16915e+02 -1.94981e+01 1.91211e-04 DD step 1758999 load imb.: force 36.7% Step Time Lambda 1759000 35180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49020e+03 6.86498e+03 2.10701e+01 2.42650e+00 -5.76513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82711e+04 -1.21683e+04 -7.77120e+04 2.08231e+04 -5.68889e+04 Temperature Pressure (bar) Constr. rmsd 3.21225e+02 -1.75587e+01 1.94406e-04 DD step 1759999 load imb.: force 40.7% Step Time Lambda 1760000 35200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54729e+03 6.82829e+03 1.61839e+01 3.61509e+00 -5.81627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82883e+04 -1.19989e+04 -7.80545e+04 2.08610e+04 -5.71935e+04 Temperature Pressure (bar) Constr. rmsd 3.21810e+02 -9.16455e+01 1.80432e-04 DD step 1760999 load imb.: force 41.0% Step Time Lambda 1761000 35220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44262e+03 6.98287e+03 2.45382e+01 2.87487e+00 -5.84385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84131e+04 -1.20235e+04 -7.84221e+04 2.08558e+04 -5.75663e+04 Temperature Pressure (bar) Constr. rmsd 3.21729e+02 8.16132e+01 1.90074e-04 DD step 1761999 load imb.: force 37.2% Step Time Lambda 1762000 35240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44471e+03 6.99818e+03 2.11768e+01 2.57192e+00 -5.77986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83118e+04 -1.21929e+04 -7.78366e+04 2.10775e+04 -5.67592e+04 Temperature Pressure (bar) Constr. rmsd 3.25149e+02 7.77247e+00 1.95143e-04 DD step 1762999 load imb.: force 41.3% Step Time Lambda 1763000 35260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45108e+03 6.75719e+03 2.58105e+01 1.28599e+00 -5.80957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80063e+04 -1.21048e+04 -7.79714e+04 2.05964e+04 -5.73750e+04 Temperature Pressure (bar) Constr. rmsd 3.17728e+02 -7.77413e+01 1.87546e-04 DD step 1763999 load imb.: force 36.1% Step Time Lambda 1764000 35280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53507e+03 6.92353e+03 1.42260e+01 6.98549e+00 -5.81933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78215e+04 -1.20018e+04 -7.75369e+04 2.08572e+04 -5.66796e+04 Temperature Pressure (bar) Constr. rmsd 3.21751e+02 -5.99844e+01 2.01814e-04 DD step 1764999 load imb.: force 37.6% Step Time Lambda 1765000 35300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39624e+03 6.95804e+03 3.34382e+01 2.76118e+00 -5.82001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82106e+04 -1.20986e+04 -7.81188e+04 2.08174e+04 -5.73013e+04 Temperature Pressure (bar) Constr. rmsd 3.21137e+02 -1.80561e+01 1.88500e-04 DD step 1765999 load imb.: force 34.6% Step Time Lambda 1766000 35320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44128e+03 6.97513e+03 1.53756e+01 2.10873e+00 -5.75701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78571e+04 -1.21640e+04 -7.71573e+04 2.06688e+04 -5.64884e+04 Temperature Pressure (bar) Constr. rmsd 3.18845e+02 3.64272e+01 1.89384e-04 DD step 1766999 load imb.: force 40.0% Step Time Lambda 1767000 35340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56533e+03 6.85998e+03 1.91150e+01 4.99336e+00 -5.77801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78818e+04 -1.20998e+04 -7.73123e+04 2.06202e+04 -5.66921e+04 Temperature Pressure (bar) Constr. rmsd 3.18094e+02 -2.29397e+01 1.83271e-04 DD step 1767999 load imb.: force 38.4% Step Time Lambda 1768000 35360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49245e+03 7.07457e+03 2.00820e+01 1.86795e+00 -5.79806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86135e+04 -1.20407e+04 -7.80458e+04 2.05485e+04 -5.74973e+04 Temperature Pressure (bar) Constr. rmsd 3.16988e+02 -1.05354e+02 1.82121e-04 DD step 1768999 load imb.: force 37.7% Step Time Lambda 1769000 35380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37229e+03 6.97332e+03 7.43305e+00 6.19729e+00 -5.74434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83738e+04 -1.20484e+04 -7.75063e+04 2.09073e+04 -5.65990e+04 Temperature Pressure (bar) Constr. rmsd 3.22524e+02 1.93711e+01 1.92966e-04 DD step 1769999 load imb.: force 38.2% Step Time Lambda 1770000 35400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37644e+03 7.01607e+03 1.61077e+01 2.81182e-01 -5.82108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80116e+04 -1.20714e+04 -7.78850e+04 2.07331e+04 -5.71519e+04 Temperature Pressure (bar) Constr. rmsd 3.19836e+02 8.52051e+01 1.91800e-04 DD step 1770999 load imb.: force 45.5% Step Time Lambda 1771000 35420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49647e+03 6.95272e+03 2.31240e+01 2.34284e+00 -5.72505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85123e+04 -1.21335e+04 -7.74216e+04 2.05165e+04 -5.69052e+04 Temperature Pressure (bar) Constr. rmsd 3.16495e+02 3.37163e+01 1.93500e-04 DD step 1771999 load imb.: force 41.2% Step Time Lambda 1772000 35440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28093e+03 7.06638e+03 3.04873e+01 9.46663e-01 -5.77074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82787e+04 -1.21983e+04 -7.78056e+04 2.10926e+04 -5.67131e+04 Temperature Pressure (bar) Constr. rmsd 3.25382e+02 -8.32632e-01 2.02900e-04 DD step 1772999 load imb.: force 40.0% Step Time Lambda 1773000 35460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37868e+03 6.90189e+03 8.73639e+00 5.90176e+00 -5.81611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81171e+04 -1.22131e+04 -7.81961e+04 2.06130e+04 -5.75831e+04 Temperature Pressure (bar) Constr. rmsd 3.17983e+02 -1.11701e+02 1.75178e-04 DD step 1773999 load imb.: force 34.1% Step Time Lambda 1774000 35480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18207e+03 7.00467e+03 1.90158e+01 2.05390e+00 -5.78127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82679e+04 -1.20145e+04 -7.78873e+04 2.06525e+04 -5.72348e+04 Temperature Pressure (bar) Constr. rmsd 3.18593e+02 -3.64726e+01 1.81383e-04 DD step 1774999 load imb.: force 38.8% Step Time Lambda 1775000 35500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46522e+03 7.11088e+03 1.13629e+01 2.67306e+00 -5.78901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80474e+04 -1.21528e+04 -7.75002e+04 2.06891e+04 -5.68111e+04 Temperature Pressure (bar) Constr. rmsd 3.19157e+02 -6.96577e+01 1.86183e-04 DD step 1775999 load imb.: force 35.4% Step Time Lambda 1776000 35520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61648e+03 6.87632e+03 2.56108e+01 3.39044e+00 -5.79451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80826e+04 -1.20910e+04 -7.75969e+04 2.05911e+04 -5.70058e+04 Temperature Pressure (bar) Constr. rmsd 3.17646e+02 1.47497e+00 1.90308e-04 DD step 1776999 load imb.: force 42.9% Step Time Lambda 1777000 35540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41361e+03 6.98684e+03 2.91912e+01 2.44085e+00 -5.75290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82858e+04 -1.21078e+04 -7.74905e+04 2.09414e+04 -5.65491e+04 Temperature Pressure (bar) Constr. rmsd 3.23049e+02 1.74850e+01 2.04533e-04 DD step 1777999 load imb.: force 37.6% Step Time Lambda 1778000 35560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.68633e+03 6.98079e+03 1.47426e+01 1.51646e+00 -5.77273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85610e+04 -1.22161e+04 -7.78210e+04 2.05886e+04 -5.72324e+04 Temperature Pressure (bar) Constr. rmsd 3.17607e+02 -1.54597e+01 1.82954e-04 DD step 1778999 load imb.: force 36.0% Step Time Lambda 1779000 35580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30039e+03 6.91994e+03 1.73725e+01 4.89073e+00 -5.77162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82389e+04 -1.19783e+04 -7.76908e+04 2.09097e+04 -5.67811e+04 Temperature Pressure (bar) Constr. rmsd 3.22561e+02 5.08540e+01 1.96547e-04 DD step 1779999 load imb.: force 39.3% Step Time Lambda 1780000 35600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33720e+03 6.89467e+03 1.43363e+01 6.21140e+00 -5.79266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80764e+04 -1.20630e+04 -7.78136e+04 2.03533e+04 -5.74603e+04 Temperature Pressure (bar) Constr. rmsd 3.13977e+02 1.25417e+02 1.85365e-04 DD step 1780999 load imb.: force 37.2% Step Time Lambda 1781000 35620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39906e+03 6.77860e+03 1.75658e+01 2.95805e+00 -5.82013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82833e+04 -1.20108e+04 -7.82973e+04 2.08571e+04 -5.74402e+04 Temperature Pressure (bar) Constr. rmsd 3.21749e+02 7.99666e-01 1.89471e-04 DD step 1781999 load imb.: force 40.0% Step Time Lambda 1782000 35640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44549e+03 6.97027e+03 2.12151e+01 2.99370e+00 -5.74516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85378e+04 -1.21249e+04 -7.76743e+04 2.09489e+04 -5.67254e+04 Temperature Pressure (bar) Constr. rmsd 3.23165e+02 1.24634e+02 1.90521e-04 DD step 1782999 load imb.: force 44.9% Step Time Lambda 1783000 35660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33594e+03 6.97900e+03 1.29123e+01 5.70504e+00 -5.81469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81906e+04 -1.20849e+04 -7.80889e+04 2.06260e+04 -5.74629e+04 Temperature Pressure (bar) Constr. rmsd 3.18184e+02 1.97884e+01 1.87295e-04 DD step 1783999 load imb.: force 36.9% Step Time Lambda 1784000 35680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50910e+03 6.94793e+03 1.43928e+01 4.10296e+00 -5.81160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85340e+04 -1.20911e+04 -7.82656e+04 2.03958e+04 -5.78698e+04 Temperature Pressure (bar) Constr. rmsd 3.14634e+02 1.47264e+01 2.10002e-04 DD step 1784999 load imb.: force 35.7% Step Time Lambda 1785000 35700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47594e+03 6.91807e+03 1.67093e+01 1.19653e+00 -5.75083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87513e+04 -1.22186e+04 -7.80663e+04 2.09535e+04 -5.71128e+04 Temperature Pressure (bar) Constr. rmsd 3.23236e+02 6.41216e+01 1.89061e-04 DD step 1785999 load imb.: force 39.0% Step Time Lambda 1786000 35720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58598e+03 6.90257e+03 9.82475e+00 1.83421e+00 -5.76616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84439e+04 -1.22960e+04 -7.79014e+04 2.05307e+04 -5.73707e+04 Temperature Pressure (bar) Constr. rmsd 3.16714e+02 -1.14480e+02 1.78715e-04 DD step 1786999 load imb.: force 39.3% Step Time Lambda 1787000 35740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42131e+03 6.92597e+03 2.95748e+01 3.21317e+00 -5.78290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83571e+04 -1.22761e+04 -7.80821e+04 2.05513e+04 -5.75309e+04 Temperature Pressure (bar) Constr. rmsd 3.17032e+02 5.47571e+01 1.90079e-04 DD step 1787999 load imb.: force 40.1% Step Time Lambda 1788000 35760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35343e+03 6.93385e+03 2.88411e+01 2.65553e+00 -5.80732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78622e+04 -1.20830e+04 -7.76996e+04 2.05649e+04 -5.71347e+04 Temperature Pressure (bar) Constr. rmsd 3.17242e+02 -3.78790e+01 1.93289e-04 DD step 1788999 load imb.: force 39.3% Step Time Lambda 1789000 35780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37302e+03 6.91293e+03 1.11534e+01 2.80759e+00 -5.81396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82720e+04 -1.21368e+04 -7.82485e+04 2.07030e+04 -5.75454e+04 Temperature Pressure (bar) Constr. rmsd 3.19372e+02 -1.00826e-01 2.08240e-04 DD step 1789999 load imb.: force 39.6% Step Time Lambda 1790000 35800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26626e+03 6.97787e+03 3.14636e+01 1.53828e+00 -5.82473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81083e+04 -1.20323e+04 -7.81107e+04 2.10406e+04 -5.70701e+04 Temperature Pressure (bar) Constr. rmsd 3.24580e+02 1.19743e+01 2.18081e-04 DD step 1790999 load imb.: force 36.7% Step Time Lambda 1791000 35820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12773e+03 7.05689e+03 3.41011e+01 4.03553e+00 -5.78040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82322e+04 -1.20340e+04 -7.78474e+04 2.05563e+04 -5.72912e+04 Temperature Pressure (bar) Constr. rmsd 3.17108e+02 1.90621e+02 2.03466e-04 DD step 1791999 load imb.: force 38.5% Step Time Lambda 1792000 35840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28350e+03 6.99098e+03 2.83511e+01 4.86253e+00 -5.79906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83562e+04 -1.20009e+04 -7.80399e+04 2.04857e+04 -5.75542e+04 Temperature Pressure (bar) Constr. rmsd 3.16019e+02 4.42686e+01 1.99370e-04 DD step 1792999 load imb.: force 37.7% Step Time Lambda 1793000 35860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39842e+03 7.04011e+03 2.37619e+01 8.74410e-01 -5.74558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85971e+04 -1.21910e+04 -7.77808e+04 2.10988e+04 -5.66820e+04 Temperature Pressure (bar) Constr. rmsd 3.25477e+02 8.37165e+01 1.93122e-04 DD step 1793999 load imb.: force 42.1% Step Time Lambda 1794000 35880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26143e+03 6.98150e+03 3.30847e+01 9.37090e-01 -5.76993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82844e+04 -1.20663e+04 -7.77730e+04 2.07759e+04 -5.69971e+04 Temperature Pressure (bar) Constr. rmsd 3.20496e+02 1.29584e+02 1.98949e-04 DD step 1794999 load imb.: force 48.6% Step Time Lambda 1795000 35900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35241e+03 7.12972e+03 2.19320e+01 3.65233e+00 -5.84848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82598e+04 -1.20176e+04 -7.82545e+04 2.09764e+04 -5.72781e+04 Temperature Pressure (bar) Constr. rmsd 3.23590e+02 -1.11736e+02 2.19465e-04 DD step 1795999 load imb.: force 35.1% Step Time Lambda 1796000 35920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60458e+03 6.97129e+03 1.57558e+01 1.91795e+00 -5.81889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81361e+04 -1.21562e+04 -7.78877e+04 2.08273e+04 -5.70604e+04 Temperature Pressure (bar) Constr. rmsd 3.21289e+02 -7.05888e+00 2.10677e-04 DD step 1796999 load imb.: force 36.3% Step Time Lambda 1797000 35940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47314e+03 6.94553e+03 1.73518e+01 2.31398e+00 -5.77894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82826e+04 -1.21104e+04 -7.77441e+04 2.07210e+04 -5.70231e+04 Temperature Pressure (bar) Constr. rmsd 3.19650e+02 1.15512e+02 1.90057e-04 DD step 1797999 load imb.: force 39.1% Step Time Lambda 1798000 35960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15411e+03 6.83339e+03 1.44682e+01 1.70034e+00 -5.81203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83815e+04 -1.20381e+04 -7.85362e+04 2.08141e+04 -5.77220e+04 Temperature Pressure (bar) Constr. rmsd 3.21087e+02 4.49264e+01 2.20111e-04 DD step 1798999 load imb.: force 37.0% Step Time Lambda 1799000 35980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47134e+03 6.80374e+03 1.63537e+01 3.56348e+00 -5.78535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79526e+04 -1.21063e+04 -7.76174e+04 2.05869e+04 -5.70305e+04 Temperature Pressure (bar) Constr. rmsd 3.17581e+02 -5.22062e+01 1.98571e-04 DD step 1799999 load imb.: force 39.4% Step Time Lambda 1800000 36000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50421e+03 6.97636e+03 2.07022e+01 7.62854e-01 -5.83248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81712e+04 -1.20397e+04 -7.80337e+04 2.11739e+04 -5.68597e+04 Temperature Pressure (bar) Constr. rmsd 3.26637e+02 9.80239e+00 1.96590e-04 DD step 1800999 load imb.: force 41.1% Step Time Lambda 1801000 36020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54827e+03 6.89670e+03 2.60859e+01 4.07922e+00 -5.79941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81619e+04 -1.22122e+04 -7.78931e+04 2.07217e+04 -5.71714e+04 Temperature Pressure (bar) Constr. rmsd 3.19661e+02 -4.76504e+01 1.91470e-04 DD step 1801999 load imb.: force 49.7% Step Time Lambda 1802000 36040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45316e+03 6.97593e+03 1.43063e+01 6.68491e+00 -5.80256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84476e+04 -1.21534e+04 -7.81765e+04 2.08804e+04 -5.72962e+04 Temperature Pressure (bar) Constr. rmsd 3.22108e+02 3.11600e+01 1.91600e-04 DD step 1802999 load imb.: force 38.0% Step Time Lambda 1803000 36060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24384e+03 7.03026e+03 1.89272e+01 3.56151e+00 -5.80775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85326e+04 -1.20972e+04 -7.84107e+04 2.00578e+04 -5.83529e+04 Temperature Pressure (bar) Constr. rmsd 3.09419e+02 3.21988e+01 1.84331e-04 DD step 1803999 load imb.: force 42.6% Step Time Lambda 1804000 36080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22717e+03 6.87187e+03 2.59630e+01 1.44124e+00 -5.80598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75629e+04 -1.19416e+04 -7.74379e+04 2.06643e+04 -5.67736e+04 Temperature Pressure (bar) Constr. rmsd 3.18775e+02 -1.49497e+01 2.12082e-04 DD step 1804999 load imb.: force 35.2% Step Time Lambda 1805000 36100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39273e+03 6.85479e+03 1.64362e+01 2.18101e+00 -5.80518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81470e+04 -1.20179e+04 -7.79505e+04 2.07386e+04 -5.72120e+04 Temperature Pressure (bar) Constr. rmsd 3.19920e+02 -3.07744e+01 2.10069e-04 DD step 1805999 load imb.: force 35.0% Step Time Lambda 1806000 36120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39298e+03 7.01265e+03 1.66011e+01 2.69440e+00 -5.77754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83112e+04 -1.22228e+04 -7.78846e+04 2.08480e+04 -5.70365e+04 Temperature Pressure (bar) Constr. rmsd 3.21609e+02 9.82109e+01 1.94809e-04 DD step 1806999 load imb.: force 36.9% Step Time Lambda 1807000 36140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49000e+03 7.04818e+03 1.76920e+01 4.72698e+00 -5.79073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85697e+04 -1.22770e+04 -7.81935e+04 2.06610e+04 -5.75324e+04 Temperature Pressure (bar) Constr. rmsd 3.18724e+02 8.99973e+01 1.95048e-04 DD step 1807999 load imb.: force 37.9% Step Time Lambda 1808000 36160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50846e+03 6.90792e+03 1.41239e+01 1.08538e+00 -5.80922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80917e+04 -1.20854e+04 -7.78377e+04 2.07115e+04 -5.71262e+04 Temperature Pressure (bar) Constr. rmsd 3.19503e+02 6.54051e+00 1.91836e-04 DD step 1808999 load imb.: force 40.7% Step Time Lambda 1809000 36180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27164e+03 6.87656e+03 1.15792e+01 1.32154e-01 -5.78591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80426e+04 -1.19259e+04 -7.76677e+04 2.08290e+04 -5.68387e+04 Temperature Pressure (bar) Constr. rmsd 3.21315e+02 7.45831e+01 1.89648e-04 DD step 1809999 load imb.: force 40.0% Step Time Lambda 1810000 36200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38111e+03 6.87779e+03 8.94636e+00 8.51297e-01 -5.79702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80593e+04 -1.20218e+04 -7.77827e+04 2.08525e+04 -5.69302e+04 Temperature Pressure (bar) Constr. rmsd 3.21678e+02 3.27969e+01 1.87101e-04 DD step 1810999 load imb.: force 37.4% Step Time Lambda 1811000 36220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44959e+03 7.13018e+03 1.15862e+01 3.65926e-01 -5.79554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81565e+04 -1.19383e+04 -7.74584e+04 2.09270e+04 -5.65314e+04 Temperature Pressure (bar) Constr. rmsd 3.22828e+02 2.33112e+01 1.94802e-04 DD step 1811999 load imb.: force 32.4% Step Time Lambda 1812000 36240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39466e+03 6.97122e+03 1.89495e+01 5.83086e-01 -5.75925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77649e+04 -1.20141e+04 -7.69861e+04 2.05591e+04 -5.64270e+04 Temperature Pressure (bar) Constr. rmsd 3.17152e+02 -2.45171e+01 1.93350e-04 DD step 1812999 load imb.: force 42.3% Step Time Lambda 1813000 36260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37108e+03 7.00994e+03 1.96134e+01 3.56035e+00 -5.83947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82537e+04 -1.21000e+04 -7.83442e+04 2.06702e+04 -5.76740e+04 Temperature Pressure (bar) Constr. rmsd 3.18865e+02 -2.35145e+01 2.02372e-04 DD step 1813999 load imb.: force 41.0% Step Time Lambda 1814000 36280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15431e+03 6.97543e+03 1.62643e+01 1.02778e+00 -5.80488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84201e+04 -1.21569e+04 -7.84787e+04 2.10998e+04 -5.73789e+04 Temperature Pressure (bar) Constr. rmsd 3.25493e+02 -3.89141e+01 1.88098e-04 DD step 1814999 load imb.: force 41.4% Step Time Lambda 1815000 36300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57394e+03 6.85790e+03 2.17626e+01 1.31039e+00 -5.79872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83840e+04 -1.21610e+04 -7.80773e+04 2.08261e+04 -5.72512e+04 Temperature Pressure (bar) Constr. rmsd 3.21270e+02 -7.66878e-02 1.90742e-04 DD step 1815999 load imb.: force 36.6% Step Time Lambda 1816000 36320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33223e+03 6.86651e+03 3.55525e+01 8.01281e-01 -5.80088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79382e+04 -1.18958e+04 -7.76077e+04 2.05524e+04 -5.70553e+04 Temperature Pressure (bar) Constr. rmsd 3.17049e+02 6.52050e+01 1.92179e-04 DD step 1816999 load imb.: force 42.2% Step Time Lambda 1817000 36340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29139e+03 6.95919e+03 1.92107e+01 3.49653e+00 -5.83562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80981e+04 -1.19263e+04 -7.81074e+04 2.05262e+04 -5.75812e+04 Temperature Pressure (bar) Constr. rmsd 3.16644e+02 1.06475e+02 1.89345e-04 DD step 1817999 load imb.: force 38.4% Step Time Lambda 1818000 36360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.78732e+03 6.94082e+03 1.76502e+01 3.79499e+00 -5.83539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82996e+04 -1.21395e+04 -7.80434e+04 2.06409e+04 -5.74025e+04 Temperature Pressure (bar) Constr. rmsd 3.18414e+02 -2.71818e+01 1.87200e-04 DD step 1818999 load imb.: force 34.7% Step Time Lambda 1819000 36380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34495e+03 6.71928e+03 1.21202e+01 2.24979e+00 -5.81369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78325e+04 -1.20005e+04 -7.78914e+04 2.11263e+04 -5.67650e+04 Temperature Pressure (bar) Constr. rmsd 3.25902e+02 -3.72475e+01 2.03440e-04 DD step 1819999 load imb.: force 34.4% Step Time Lambda 1820000 36400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33936e+03 6.96132e+03 1.08906e+01 2.13640e+00 -5.77206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83118e+04 -1.19494e+04 -7.76681e+04 2.04861e+04 -5.71819e+04 Temperature Pressure (bar) Constr. rmsd 3.16027e+02 -1.71277e+01 1.89388e-04 DD step 1820999 load imb.: force 35.9% Step Time Lambda 1821000 36420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32607e+03 6.72154e+03 2.07903e+01 4.61576e+00 -5.75892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77845e+04 -1.19761e+04 -7.72767e+04 2.09618e+04 -5.63149e+04 Temperature Pressure (bar) Constr. rmsd 3.23365e+02 7.34550e+01 1.83473e-04 DD step 1821999 load imb.: force 39.4% Step Time Lambda 1822000 36440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60448e+03 6.96336e+03 1.58632e+01 5.67877e+00 -5.79088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83373e+04 -1.22433e+04 -7.79000e+04 2.08534e+04 -5.70467e+04 Temperature Pressure (bar) Constr. rmsd 3.21692e+02 -1.27030e+02 2.04282e-04 DD step 1822999 load imb.: force 43.7% Step Time Lambda 1823000 36460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36182e+03 6.84391e+03 2.02957e+01 1.06434e+00 -5.75149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79540e+04 -1.20076e+04 -7.72493e+04 2.06511e+04 -5.65983e+04 Temperature Pressure (bar) Constr. rmsd 3.18571e+02 -7.72630e+01 2.13287e-04 DD step 1823999 load imb.: force 38.0% Step Time Lambda 1824000 36480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23973e+03 7.13091e+03 2.17617e+01 6.17864e+00 -5.77859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88232e+04 -1.20845e+04 -7.82950e+04 2.06813e+04 -5.76137e+04 Temperature Pressure (bar) Constr. rmsd 3.19037e+02 7.11155e+01 2.11529e-04 DD step 1824999 load imb.: force 48.2% Step Time Lambda 1825000 36500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29286e+03 7.16657e+03 2.64755e+01 1.26574e+00 -5.76188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89641e+04 -1.21473e+04 -7.82431e+04 2.09147e+04 -5.73284e+04 Temperature Pressure (bar) Constr. rmsd 3.22637e+02 -3.67341e+00 2.04379e-04 DD step 1825999 load imb.: force 33.8% Step Time Lambda 1826000 36520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64494e+03 7.07596e+03 3.36274e+01 5.47836e-01 -5.83371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82118e+04 -1.20884e+04 -7.78822e+04 2.08271e+04 -5.70552e+04 Temperature Pressure (bar) Constr. rmsd 3.21286e+02 -1.71616e+01 1.72456e-04 DD step 1826999 load imb.: force 35.9% Step Time Lambda 1827000 36540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47901e+03 6.79399e+03 2.26718e+01 5.28038e+00 -5.76956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82410e+04 -1.20068e+04 -7.76426e+04 2.05479e+04 -5.70946e+04 Temperature Pressure (bar) Constr. rmsd 3.16980e+02 6.84087e+00 1.99360e-04 DD step 1827999 load imb.: force 38.0% Step Time Lambda 1828000 36560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46894e+03 6.95013e+03 2.06124e+01 2.72029e+00 -5.78796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80925e+04 -1.21818e+04 -7.77115e+04 2.07033e+04 -5.70082e+04 Temperature Pressure (bar) Constr. rmsd 3.19377e+02 -6.50062e+01 1.96340e-04 DD step 1828999 load imb.: force 39.6% Step Time Lambda 1829000 36580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33386e+03 6.96629e+03 2.12670e+01 2.26614e+00 -5.78104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80044e+04 -1.19430e+04 -7.74341e+04 2.04040e+04 -5.70301e+04 Temperature Pressure (bar) Constr. rmsd 3.14759e+02 -3.30657e+01 1.97088e-04 DD step 1829999 load imb.: force 32.7% Step Time Lambda 1830000 36600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43951e+03 6.89812e+03 2.27796e+01 1.53188e+00 -5.77114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84654e+04 -1.21323e+04 -7.79471e+04 2.11131e+04 -5.68340e+04 Temperature Pressure (bar) Constr. rmsd 3.25698e+02 4.72519e+01 1.95340e-04 DD step 1830999 load imb.: force 37.1% Step Time Lambda 1831000 36620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49618e+03 6.78965e+03 2.37273e+01 2.26040e+00 -5.79466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84074e+04 -1.20154e+04 -7.80576e+04 2.03900e+04 -5.76676e+04 Temperature Pressure (bar) Constr. rmsd 3.14544e+02 7.98230e+01 1.70844e-04 DD step 1831999 load imb.: force 41.0% Step Time Lambda 1832000 36640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22812e+03 6.98826e+03 1.44741e+01 1.71392e+00 -5.82549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82144e+04 -1.19352e+04 -7.81719e+04 2.04019e+04 -5.77700e+04 Temperature Pressure (bar) Constr. rmsd 3.14728e+02 -1.03933e+02 1.82341e-04 DD step 1832999 load imb.: force 40.7% Step Time Lambda 1833000 36660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30967e+03 6.95130e+03 2.25672e+01 1.88556e+00 -5.82028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83391e+04 -1.20181e+04 -7.82745e+04 2.05547e+04 -5.77198e+04 Temperature Pressure (bar) Constr. rmsd 3.17084e+02 8.90452e+01 1.81270e-04 DD step 1833999 load imb.: force 40.6% Step Time Lambda 1834000 36680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51143e+03 7.02024e+03 2.36607e+01 9.41890e-01 -5.79431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84881e+04 -1.21501e+04 -7.80251e+04 2.07003e+04 -5.73247e+04 Temperature Pressure (bar) Constr. rmsd 3.19331e+02 -8.12522e+01 1.92754e-04 DD step 1834999 load imb.: force 36.4% Step Time Lambda 1835000 36700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41373e+03 6.92815e+03 1.97194e+01 3.24923e+00 -5.79927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82003e+04 -1.21502e+04 -7.79783e+04 2.05499e+04 -5.74284e+04 Temperature Pressure (bar) Constr. rmsd 3.17010e+02 2.25665e+00 1.90852e-04 DD step 1835999 load imb.: force 40.0% Step Time Lambda 1836000 36720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25356e+03 6.84348e+03 2.25728e+01 7.60498e-01 -5.82481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79062e+04 -1.19887e+04 -7.80226e+04 2.04794e+04 -5.75432e+04 Temperature Pressure (bar) Constr. rmsd 3.15923e+02 -1.10136e+02 2.02760e-04 DD step 1836999 load imb.: force 43.3% Step Time Lambda 1837000 36740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43811e+03 6.89693e+03 1.34627e+01 6.22591e+00 -5.83034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82465e+04 -1.19110e+04 -7.81062e+04 2.06210e+04 -5.74852e+04 Temperature Pressure (bar) Constr. rmsd 3.18107e+02 6.19277e+01 2.01143e-04 DD step 1837999 load imb.: force 37.4% Step Time Lambda 1838000 36760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39181e+03 6.86899e+03 1.17044e+01 4.37696e+00 -5.81858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83101e+04 -1.20764e+04 -7.82954e+04 2.07482e+04 -5.75472e+04 Temperature Pressure (bar) Constr. rmsd 3.20070e+02 1.01622e+02 2.02937e-04 DD step 1838999 load imb.: force 38.8% Step Time Lambda 1839000 36780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27932e+03 6.88391e+03 2.84631e+01 1.61132e+00 -5.81368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80458e+04 -1.20943e+04 -7.80836e+04 2.05896e+04 -5.74940e+04 Temperature Pressure (bar) Constr. rmsd 3.17622e+02 6.23891e+01 1.98619e-04 DD step 1839999 load imb.: force 39.6% Step Time Lambda 1840000 36800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41195e+03 6.78513e+03 3.37788e+01 7.39462e+00 -5.80148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77198e+04 -1.19665e+04 -7.74629e+04 2.06805e+04 -5.67823e+04 Temperature Pressure (bar) Constr. rmsd 3.19025e+02 1.57874e+01 1.91252e-04 DD step 1840999 load imb.: force 37.1% Step Time Lambda 1841000 36820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52634e+03 6.99114e+03 2.37108e+01 2.63534e+00 -5.75681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84119e+04 -1.21961e+04 -7.76323e+04 2.11115e+04 -5.65209e+04 Temperature Pressure (bar) Constr. rmsd 3.25673e+02 -6.62974e+00 2.24617e-04 DD step 1841999 load imb.: force 37.7% Step Time Lambda 1842000 36840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33220e+03 7.07263e+03 2.84948e+01 4.14170e+00 -5.77931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79764e+04 -1.19700e+04 -7.73020e+04 2.03377e+04 -5.69643e+04 Temperature Pressure (bar) Constr. rmsd 3.13737e+02 1.57422e+01 1.99016e-04 DD step 1842999 load imb.: force 35.5% Step Time Lambda 1843000 36860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30275e+03 7.09261e+03 2.36814e+01 3.66549e+00 -5.74947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80775e+04 -1.20314e+04 -7.71810e+04 2.10713e+04 -5.61097e+04 Temperature Pressure (bar) Constr. rmsd 3.25053e+02 -1.43708e+02 2.15955e-04 DD step 1843999 load imb.: force 46.9% Step Time Lambda 1844000 36880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44644e+03 7.01589e+03 1.75968e+01 8.89555e-01 -5.81986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84811e+04 -1.20276e+04 -7.82264e+04 2.06434e+04 -5.75830e+04 Temperature Pressure (bar) Constr. rmsd 3.18453e+02 -1.76009e+01 2.00427e-04 DD step 1844999 load imb.: force 42.5% Step Time Lambda 1845000 36900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36711e+03 6.94453e+03 2.13736e+01 8.84211e-01 -5.80795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80135e+04 -1.20552e+04 -7.78144e+04 2.05441e+04 -5.72702e+04 Temperature Pressure (bar) Constr. rmsd 3.16921e+02 -1.91057e+01 1.85537e-04 DD step 1845999 load imb.: force 38.9% Step Time Lambda 1846000 36920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45617e+03 6.91676e+03 1.33284e+01 1.81862e+00 -5.79326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83079e+04 -1.20942e+04 -7.79467e+04 2.09171e+04 -5.70296e+04 Temperature Pressure (bar) Constr. rmsd 3.22675e+02 6.50495e+00 2.04607e-04 DD step 1846999 load imb.: force 39.1% Step Time Lambda 1847000 36940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54616e+03 6.98593e+03 1.81825e+01 4.03052e+00 -5.79592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82546e+04 -1.20566e+04 -7.77160e+04 2.03008e+04 -5.74152e+04 Temperature Pressure (bar) Constr. rmsd 3.13168e+02 -1.05989e+02 1.76741e-04 DD step 1847999 load imb.: force 39.2% Step Time Lambda 1848000 36960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46801e+03 6.85096e+03 3.46898e+01 1.83025e+00 -5.85081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82109e+04 -1.22287e+04 -7.85922e+04 2.08148e+04 -5.77774e+04 Temperature Pressure (bar) Constr. rmsd 3.21097e+02 -4.22506e+01 2.17521e-04 DD step 1848999 load imb.: force 40.5% Step Time Lambda 1849000 36980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48407e+03 6.98439e+03 2.09343e+01 4.72339e-01 -5.77494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82835e+04 -1.21516e+04 -7.76947e+04 2.07389e+04 -5.69558e+04 Temperature Pressure (bar) Constr. rmsd 3.19926e+02 3.92332e+01 1.85319e-04 DD step 1849999 load imb.: force 41.3% Step Time Lambda 1850000 37000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44128e+03 6.79528e+03 1.98861e+01 3.55661e+00 -5.80336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79696e+04 -1.19497e+04 -7.76928e+04 2.11232e+04 -5.65697e+04 Temperature Pressure (bar) Constr. rmsd 3.25853e+02 -3.90426e+01 1.92317e-04 DD step 1850999 load imb.: force 43.1% Step Time Lambda 1851000 37020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47794e+03 6.78312e+03 1.66728e+01 6.95687e+00 -5.81949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79382e+04 -1.20622e+04 -7.79105e+04 2.03026e+04 -5.76080e+04 Temperature Pressure (bar) Constr. rmsd 3.13195e+02 4.67183e+01 1.76854e-04 DD step 1851999 load imb.: force 38.2% Step Time Lambda 1852000 37040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38978e+03 6.96120e+03 2.11247e+01 3.33810e+00 -5.78699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79369e+04 -1.20586e+04 -7.74900e+04 2.07663e+04 -5.67237e+04 Temperature Pressure (bar) Constr. rmsd 3.20349e+02 3.68972e+01 1.85696e-04 DD step 1852999 load imb.: force 41.0% Step Time Lambda 1853000 37060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43471e+03 6.95997e+03 1.23081e+01 2.18345e+00 -5.79987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83201e+04 -1.21286e+04 -7.80382e+04 2.08634e+04 -5.71749e+04 Temperature Pressure (bar) Constr. rmsd 3.21846e+02 1.05737e+02 1.99311e-04 DD step 1853999 load imb.: force 42.5% Step Time Lambda 1854000 37080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37572e+03 6.85488e+03 1.07358e+01 2.28876e+00 -5.82449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79007e+04 -1.20589e+04 -7.79608e+04 2.07650e+04 -5.71959e+04 Temperature Pressure (bar) Constr. rmsd 3.20328e+02 -1.06327e+02 2.04184e-04 DD step 1854999 load imb.: force 39.1% Step Time Lambda 1855000 37100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46334e+03 6.83790e+03 4.03093e+01 5.31614e+00 -5.82287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80671e+04 -1.20309e+04 -7.79798e+04 2.05923e+04 -5.73875e+04 Temperature Pressure (bar) Constr. rmsd 3.17664e+02 2.78234e+01 1.90247e-04 DD step 1855999 load imb.: force 36.9% Step Time Lambda 1856000 37120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34395e+03 7.03210e+03 2.30506e+01 1.82634e+00 -5.76549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85965e+04 -1.22074e+04 -7.80579e+04 2.08857e+04 -5.71722e+04 Temperature Pressure (bar) Constr. rmsd 3.22190e+02 6.84137e+00 2.01385e-04 DD step 1856999 load imb.: force 45.0% Step Time Lambda 1857000 37140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40878e+03 6.78622e+03 1.79208e+01 1.28768e+00 -5.80670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77789e+04 -1.19522e+04 -7.75840e+04 2.10790e+04 -5.65050e+04 Temperature Pressure (bar) Constr. rmsd 3.25173e+02 7.23355e+01 2.17676e-04 DD step 1857999 load imb.: force 38.2% Step Time Lambda 1858000 37160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44092e+03 7.02647e+03 1.62030e+01 1.70091e+00 -5.73322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84987e+04 -1.21193e+04 -7.74649e+04 2.05299e+04 -5.69349e+04 Temperature Pressure (bar) Constr. rmsd 3.16702e+02 2.99124e+01 1.74113e-04 DD step 1858999 load imb.: force 37.4% Step Time Lambda 1859000 37180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35069e+03 6.94154e+03 1.42854e+01 8.73430e-01 -5.82636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80946e+04 -1.19333e+04 -7.79841e+04 2.07970e+04 -5.71871e+04 Temperature Pressure (bar) Constr. rmsd 3.20822e+02 -4.85168e+01 1.87395e-04 DD step 1859999 load imb.: force 35.8% Step Time Lambda 1860000 37200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30551e+03 6.83396e+03 2.56307e+01 1.19920e+00 -5.86697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79096e+04 -1.20233e+04 -7.84363e+04 2.03218e+04 -5.81145e+04 Temperature Pressure (bar) Constr. rmsd 3.13492e+02 -1.37966e+02 1.76531e-04 DD step 1860999 load imb.: force 39.6% Step Time Lambda 1861000 37220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34505e+03 6.93789e+03 1.57764e+01 2.78203e+00 -5.80487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78694e+04 -1.20451e+04 -7.76617e+04 2.06155e+04 -5.70461e+04 Temperature Pressure (bar) Constr. rmsd 3.18023e+02 -4.36754e+01 1.95511e-04 DD step 1861999 load imb.: force 43.9% Step Time Lambda 1862000 37240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43952e+03 6.79541e+03 1.54588e+01 1.51088e+00 -5.77551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82137e+04 -1.21376e+04 -7.78545e+04 2.06991e+04 -5.71553e+04 Temperature Pressure (bar) Constr. rmsd 3.19312e+02 3.56480e+01 1.91129e-04 DD step 1862999 load imb.: force 37.8% Step Time Lambda 1863000 37260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44188e+03 6.89706e+03 1.56067e+01 1.83719e+00 -5.77615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81512e+04 -1.21550e+04 -7.77113e+04 2.10977e+04 -5.66136e+04 Temperature Pressure (bar) Constr. rmsd 3.25461e+02 -5.49664e+01 2.02038e-04 DD step 1863999 load imb.: force 35.9% Step Time Lambda 1864000 37280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50339e+03 6.83052e+03 8.20544e+00 2.42158e+00 -5.76651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78710e+04 -1.21062e+04 -7.72978e+04 2.09624e+04 -5.63354e+04 Temperature Pressure (bar) Constr. rmsd 3.23374e+02 -3.47392e+01 1.90069e-04 DD step 1864999 load imb.: force 43.7% Step Time Lambda 1865000 37300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43101e+03 6.95863e+03 2.06159e+01 3.89223e+00 -5.80189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81366e+04 -1.21304e+04 -7.78717e+04 2.05679e+04 -5.73039e+04 Temperature Pressure (bar) Constr. rmsd 3.17287e+02 -2.97994e+01 2.02827e-04 DD step 1865999 load imb.: force 43.9% Step Time Lambda 1866000 37320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16436e+03 6.80897e+03 2.58676e+01 1.30937e+00 -5.77886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79092e+04 -1.18825e+04 -7.75798e+04 2.09274e+04 -5.66523e+04 Temperature Pressure (bar) Constr. rmsd 3.22834e+02 1.75824e+01 1.92590e-04 DD step 1866999 load imb.: force 35.1% Step Time Lambda 1867000 37340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36179e+03 6.93286e+03 2.01954e+01 4.13052e+00 -5.82132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84471e+04 -1.20853e+04 -7.84265e+04 2.06251e+04 -5.78014e+04 Temperature Pressure (bar) Constr. rmsd 3.18170e+02 -5.75893e+01 1.96397e-04 DD step 1867999 load imb.: force 40.7% Step Time Lambda 1868000 37360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19863e+03 6.76767e+03 1.98375e+01 1.92166e+00 -5.78032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80347e+04 -1.20484e+04 -7.78982e+04 2.07658e+04 -5.71325e+04 Temperature Pressure (bar) Constr. rmsd 3.20340e+02 -1.32289e+02 1.95282e-04 DD step 1868999 load imb.: force 38.3% Step Time Lambda 1869000 37380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40769e+03 6.92600e+03 1.06099e+01 3.27661e+00 -5.78089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82423e+04 -1.21019e+04 -7.78056e+04 2.08996e+04 -5.69060e+04 Temperature Pressure (bar) Constr. rmsd 3.22405e+02 -1.12274e+02 1.74761e-04 DD step 1869999 load imb.: force 45.8% Step Time Lambda 1870000 37400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11430e+03 6.93991e+03 1.37934e+01 2.17438e+00 -5.82020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86458e+04 -1.20505e+04 -7.88281e+04 2.05298e+04 -5.82983e+04 Temperature Pressure (bar) Constr. rmsd 3.16701e+02 3.93295e+01 1.91089e-04 DD step 1870999 load imb.: force 37.1% Step Time Lambda 1871000 37420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28258e+03 6.86700e+03 3.38121e+01 3.25475e+00 -5.80206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85667e+04 -1.20120e+04 -7.84127e+04 2.04105e+04 -5.80022e+04 Temperature Pressure (bar) Constr. rmsd 3.14859e+02 8.73872e+01 1.80838e-04 DD step 1871999 load imb.: force 40.5% Step Time Lambda 1872000 37440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53302e+03 7.05873e+03 1.76297e+01 4.22643e+00 -5.82764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82529e+04 -1.21242e+04 -7.80400e+04 2.06299e+04 -5.74101e+04 Temperature Pressure (bar) Constr. rmsd 3.18244e+02 6.24919e+00 2.04244e-04 DD step 1872999 load imb.: force 45.1% Step Time Lambda 1873000 37460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50207e+03 6.86547e+03 1.23136e+01 2.76837e+00 -5.78853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81744e+04 -1.20340e+04 -7.77111e+04 2.09422e+04 -5.67689e+04 Temperature Pressure (bar) Constr. rmsd 3.23062e+02 2.44375e+01 1.99783e-04 DD step 1873999 load imb.: force 36.5% Step Time Lambda 1874000 37480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19299e+03 7.02695e+03 2.45170e+01 3.98645e+00 -5.81860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80550e+04 -1.20613e+04 -7.80539e+04 2.08450e+04 -5.72090e+04 Temperature Pressure (bar) Constr. rmsd 3.21562e+02 2.70468e+01 1.95803e-04 DD step 1874999 load imb.: force 35.2% Step Time Lambda 1875000 37500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45942e+03 6.93608e+03 3.79643e+01 1.07127e+00 -5.77991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82115e+04 -1.19967e+04 -7.75728e+04 2.07623e+04 -5.68105e+04 Temperature Pressure (bar) Constr. rmsd 3.20286e+02 -4.66236e+01 1.84507e-04 DD step 1875999 load imb.: force 38.8% Step Time Lambda 1876000 37520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37411e+03 6.89983e+03 2.01677e+01 2.75346e+00 -5.75822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81759e+04 -1.20567e+04 -7.75180e+04 2.07407e+04 -5.67773e+04 Temperature Pressure (bar) Constr. rmsd 3.19953e+02 -4.42354e+01 2.04346e-04 DD step 1876999 load imb.: force 38.7% Step Time Lambda 1877000 37540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14007e+03 6.92128e+03 1.36884e+01 5.44740e+00 -5.76013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82616e+04 -1.19145e+04 -7.76969e+04 2.09058e+04 -5.67911e+04 Temperature Pressure (bar) Constr. rmsd 3.22501e+02 7.66560e+01 1.83803e-04 DD step 1877999 load imb.: force 39.2% Step Time Lambda 1878000 37560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38883e+03 6.85547e+03 2.63844e+01 4.58492e+00 -5.81921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80549e+04 -1.19117e+04 -7.78835e+04 2.09308e+04 -5.69527e+04 Temperature Pressure (bar) Constr. rmsd 3.22885e+02 6.15753e+01 1.78826e-04 DD step 1878999 load imb.: force 41.2% Step Time Lambda 1879000 37580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34050e+03 6.89462e+03 1.34152e+01 1.49340e+00 -5.79067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79116e+04 -1.19354e+04 -7.75036e+04 2.09433e+04 -5.65604e+04 Temperature Pressure (bar) Constr. rmsd 3.23078e+02 -7.62400e+01 1.99317e-04 DD step 1879999 load imb.: force 46.5% Step Time Lambda 1880000 37600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43664e+03 6.76969e+03 2.62469e+01 1.97712e+00 -5.81833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82581e+04 -1.19153e+04 -7.81221e+04 2.05860e+04 -5.75361e+04 Temperature Pressure (bar) Constr. rmsd 3.17568e+02 1.28674e+01 1.94028e-04 DD step 1880999 load imb.: force 37.2% Step Time Lambda 1881000 37620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33767e+03 6.99140e+03 2.55134e+01 1.16541e+00 -5.77021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80036e+04 -1.20237e+04 -7.73736e+04 2.07898e+04 -5.65838e+04 Temperature Pressure (bar) Constr. rmsd 3.20712e+02 -2.33805e+00 2.07022e-04 DD step 1881999 load imb.: force 41.8% Step Time Lambda 1882000 37640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39353e+03 7.01993e+03 9.44096e+00 1.80900e+00 -5.79808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81349e+04 -1.20130e+04 -7.77040e+04 2.07319e+04 -5.69721e+04 Temperature Pressure (bar) Constr. rmsd 3.19818e+02 -4.06721e+01 1.89145e-04 DD step 1882999 load imb.: force 38.6% Step Time Lambda 1883000 37660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33773e+03 6.75156e+03 2.95466e+01 1.05960e+00 -5.80520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81926e+04 -1.19165e+04 -7.80411e+04 2.05992e+04 -5.74420e+04 Temperature Pressure (bar) Constr. rmsd 3.17770e+02 -3.71234e+01 1.95637e-04 DD step 1883999 load imb.: force 50.5% Step Time Lambda 1884000 37680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45312e+03 7.07571e+03 1.66089e+01 1.26285e+00 -5.78717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85995e+04 -1.21365e+04 -7.80610e+04 2.10777e+04 -5.69833e+04 Temperature Pressure (bar) Constr. rmsd 3.25152e+02 4.31654e+01 1.91966e-04 DD step 1884999 load imb.: force 41.6% Step Time Lambda 1885000 37700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49100e+03 6.90015e+03 8.22239e+00 4.48655e+00 -5.81372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83065e+04 -1.20236e+04 -7.80633e+04 2.06784e+04 -5.73850e+04 Temperature Pressure (bar) Constr. rmsd 3.18992e+02 -1.58209e+00 1.95572e-04 DD step 1885999 load imb.: force 40.7% Step Time Lambda 1886000 37720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.68982e+03 6.91005e+03 7.55548e+00 3.29234e+00 -5.82347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84062e+04 -1.23216e+04 -7.83518e+04 2.05760e+04 -5.77757e+04 Temperature Pressure (bar) Constr. rmsd 3.17413e+02 -4.83144e+01 1.91931e-04 DD step 1886999 load imb.: force 47.3% Step Time Lambda 1887000 37740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30805e+03 6.98244e+03 1.59051e+01 7.37004e+00 -5.71986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83021e+04 -1.20639e+04 -7.72508e+04 2.09906e+04 -5.62602e+04 Temperature Pressure (bar) Constr. rmsd 3.23809e+02 1.66000e+01 1.83596e-04 DD step 1887999 load imb.: force 47.2% Step Time Lambda 1888000 37760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46359e+03 6.98161e+03 1.39629e+01 1.01864e+00 -5.83726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80615e+04 -1.20288e+04 -7.80027e+04 2.08461e+04 -5.71566e+04 Temperature Pressure (bar) Constr. rmsd 3.21579e+02 1.74040e+01 1.99262e-04 DD step 1888999 load imb.: force 43.3% Step Time Lambda 1889000 37780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67324e+03 6.83739e+03 1.38487e+01 2.97396e+00 -5.85910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83302e+04 -1.20135e+04 -7.84072e+04 2.10635e+04 -5.73437e+04 Temperature Pressure (bar) Constr. rmsd 3.24934e+02 -4.03171e+01 1.82051e-04 DD step 1889999 load imb.: force 37.4% Step Time Lambda 1890000 37800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29374e+03 6.89464e+03 2.17715e+01 4.08210e+00 -5.81118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80861e+04 -1.18748e+04 -7.78585e+04 2.05582e+04 -5.73002e+04 Temperature Pressure (bar) Constr. rmsd 3.17139e+02 3.38571e+01 1.94998e-04 DD step 1890999 load imb.: force 37.6% Step Time Lambda 1891000 37820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40956e+03 6.89153e+03 1.46636e+01 5.26866e-01 -5.75635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83151e+04 -1.20600e+04 -7.76222e+04 2.07440e+04 -5.68782e+04 Temperature Pressure (bar) Constr. rmsd 3.20005e+02 7.90179e+01 1.83590e-04 DD step 1891999 load imb.: force 35.8% Step Time Lambda 1892000 37840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49240e+03 7.11868e+03 1.78245e+01 1.40504e+00 -5.85578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85151e+04 -1.21943e+04 -7.86370e+04 2.07659e+04 -5.78711e+04 Temperature Pressure (bar) Constr. rmsd 3.20343e+02 4.46395e+01 2.01604e-04 DD step 1892999 load imb.: force 42.7% Step Time Lambda 1893000 37860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37346e+03 6.92342e+03 3.56650e+01 1.20491e+00 -5.81655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80593e+04 -1.20451e+04 -7.79361e+04 2.12094e+04 -5.67268e+04 Temperature Pressure (bar) Constr. rmsd 3.27183e+02 -1.97126e+00 1.89772e-04 DD step 1893999 load imb.: force 38.5% Step Time Lambda 1894000 37880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35532e+03 6.97323e+03 2.19030e+01 1.44834e+00 -5.82012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82195e+04 -1.21043e+04 -7.81731e+04 2.07466e+04 -5.74265e+04 Temperature Pressure (bar) Constr. rmsd 3.20045e+02 5.53014e+01 1.93568e-04 DD step 1894999 load imb.: force 38.2% Step Time Lambda 1895000 37900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19404e+03 6.75191e+03 1.80092e+01 3.76132e+00 -5.78084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79209e+04 -1.19827e+04 -7.77443e+04 2.03347e+04 -5.74096e+04 Temperature Pressure (bar) Constr. rmsd 3.13690e+02 9.32979e+00 1.87526e-04 DD step 1895999 load imb.: force 36.9% Step Time Lambda 1896000 37920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52874e+03 7.01745e+03 1.88176e+01 1.18662e+00 -5.75466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79595e+04 -1.20535e+04 -7.69934e+04 2.09231e+04 -5.60702e+04 Temperature Pressure (bar) Constr. rmsd 3.22768e+02 7.33152e+01 2.02462e-04 DD step 1896999 load imb.: force 33.4% Step Time Lambda 1897000 37940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38143e+03 6.85759e+03 1.43612e+01 2.66804e+00 -5.77580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84327e+04 -1.20347e+04 -7.79693e+04 2.07006e+04 -5.72687e+04 Temperature Pressure (bar) Constr. rmsd 3.19335e+02 5.37975e+01 2.02171e-04 DD step 1897999 load imb.: force 36.8% Step Time Lambda 1898000 37960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33563e+03 6.88268e+03 1.77490e+01 7.33247e+00 -5.77608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84888e+04 -1.22206e+04 -7.82269e+04 2.08085e+04 -5.74184e+04 Temperature Pressure (bar) Constr. rmsd 3.20999e+02 7.12677e+01 2.07619e-04 DD step 1898999 load imb.: force 37.4% Step Time Lambda 1899000 37980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54851e+03 6.98378e+03 2.65529e+01 2.13584e+00 -5.80133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82036e+04 -1.20924e+04 -7.77483e+04 2.08975e+04 -5.68508e+04 Temperature Pressure (bar) Constr. rmsd 3.22373e+02 9.65722e+01 1.94803e-04 DD step 1899999 load imb.: force 37.9% Step Time Lambda 1900000 38000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66043e+03 6.72125e+03 1.67144e+01 3.46098e+00 -5.77714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79690e+04 -1.20224e+04 -7.73609e+04 2.06558e+04 -5.67051e+04 Temperature Pressure (bar) Constr. rmsd 3.18644e+02 -1.19469e+01 1.87289e-04 DD step 1900999 load imb.: force 38.5% Step Time Lambda 1901000 38020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34042e+03 6.67225e+03 6.82136e+00 1.96439e+00 -5.80807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74311e+04 -1.18151e+04 -7.73054e+04 2.06879e+04 -5.66175e+04 Temperature Pressure (bar) Constr. rmsd 3.19139e+02 -4.48689e+01 1.81301e-04 DD step 1901999 load imb.: force 38.8% Step Time Lambda 1902000 38040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32137e+03 7.01090e+03 2.51908e+01 1.71771e+00 -5.80525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81530e+04 -1.19563e+04 -7.78027e+04 2.09070e+04 -5.68957e+04 Temperature Pressure (bar) Constr. rmsd 3.22518e+02 -6.58606e+00 1.79665e-04 DD step 1902999 load imb.: force 43.4% Step Time Lambda 1903000 38060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25159e+03 6.98517e+03 1.31784e+01 1.64637e+00 -5.79938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82098e+04 -1.20044e+04 -7.79564e+04 2.07188e+04 -5.72376e+04 Temperature Pressure (bar) Constr. rmsd 3.19616e+02 3.09320e+01 1.89496e-04 DD step 1903999 load imb.: force 36.0% Step Time Lambda 1904000 38080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44692e+03 6.87664e+03 2.55602e+01 5.33019e+00 -5.80706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83427e+04 -1.21308e+04 -7.81896e+04 2.06058e+04 -5.75838e+04 Temperature Pressure (bar) Constr. rmsd 3.17872e+02 1.34373e+02 2.04029e-04 DD step 1904999 load imb.: force 43.7% Step Time Lambda 1905000 38100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47264e+03 6.75469e+03 1.86093e+01 2.94537e+00 -5.79555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81693e+04 -1.20604e+04 -7.79363e+04 2.08655e+04 -5.70708e+04 Temperature Pressure (bar) Constr. rmsd 3.21878e+02 1.14259e+02 1.78026e-04 DD step 1905999 load imb.: force 38.4% Step Time Lambda 1906000 38120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37365e+03 6.90289e+03 1.82372e+01 1.73902e+00 -5.78989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83102e+04 -1.20848e+04 -7.79974e+04 2.05656e+04 -5.74319e+04 Temperature Pressure (bar) Constr. rmsd 3.17252e+02 1.76499e+01 2.14593e-04 DD step 1906999 load imb.: force 37.8% Step Time Lambda 1907000 38140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16103e+03 7.01472e+03 2.15400e+01 2.01772e+00 -5.79615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81889e+04 -1.18152e+04 -7.77663e+04 2.05481e+04 -5.72182e+04 Temperature Pressure (bar) Constr. rmsd 3.16983e+02 -1.62600e+02 1.97159e-04 DD step 1907999 load imb.: force 37.4% Step Time Lambda 1908000 38160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39038e+03 6.90285e+03 2.01549e+01 1.16509e+00 -5.79767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81866e+04 -1.21659e+04 -7.80146e+04 2.10083e+04 -5.70063e+04 Temperature Pressure (bar) Constr. rmsd 3.24082e+02 -3.38010e+01 1.93366e-04 DD step 1908999 load imb.: force 41.5% Step Time Lambda 1909000 38180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40224e+03 7.15602e+03 2.19114e+01 3.55213e+00 -5.78186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85746e+04 -1.22642e+04 -7.80737e+04 2.07997e+04 -5.72739e+04 Temperature Pressure (bar) Constr. rmsd 3.20865e+02 -3.56213e+01 1.88243e-04 DD step 1909999 load imb.: force 41.2% Step Time Lambda 1910000 38200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36041e+03 6.91585e+03 2.87079e+01 3.38120e+00 -5.78205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84443e+04 -1.19344e+04 -7.78908e+04 2.06651e+04 -5.72257e+04 Temperature Pressure (bar) Constr. rmsd 3.18788e+02 5.59433e+01 2.18669e-04 DD step 1910999 load imb.: force 35.5% Step Time Lambda 1911000 38220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62858e+03 6.92616e+03 1.71666e+01 2.11518e+00 -5.81033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82250e+04 -1.21108e+04 -7.78651e+04 2.09442e+04 -5.69210e+04 Temperature Pressure (bar) Constr. rmsd 3.23092e+02 -3.12255e+01 1.95461e-04 DD step 1911999 load imb.: force 44.0% Step Time Lambda 1912000 38240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36418e+03 7.00781e+03 6.97775e+00 4.93220e-01 -5.75414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83859e+04 -1.21379e+04 -7.76858e+04 2.07201e+04 -5.69657e+04 Temperature Pressure (bar) Constr. rmsd 3.19636e+02 -2.67456e+01 2.04849e-04 DD step 1912999 load imb.: force 44.3% Step Time Lambda 1913000 38260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27983e+03 6.85847e+03 2.20838e+01 1.99774e+00 -5.79684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83747e+04 -1.20615e+04 -7.82422e+04 2.07930e+04 -5.74492e+04 Temperature Pressure (bar) Constr. rmsd 3.20761e+02 6.61644e-01 1.93198e-04 DD step 1913999 load imb.: force 37.6% Step Time Lambda 1914000 38280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37019e+03 7.02156e+03 2.23316e+01 1.77559e+00 -5.74652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85817e+04 -1.20724e+04 -7.77035e+04 2.03116e+04 -5.73919e+04 Temperature Pressure (bar) Constr. rmsd 3.13334e+02 1.99392e+01 2.04398e-04 DD step 1914999 load imb.: force 38.5% Step Time Lambda 1915000 38300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27825e+03 6.97183e+03 3.46496e+01 2.53236e+00 -5.79892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82077e+04 -1.20153e+04 -7.79249e+04 2.10030e+04 -5.69219e+04 Temperature Pressure (bar) Constr. rmsd 3.24000e+02 -3.25203e+01 2.09689e-04 DD step 1915999 load imb.: force 36.7% Step Time Lambda 1916000 38320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32708e+03 6.82524e+03 2.34467e+01 2.87960e+00 -5.78243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80101e+04 -1.18724e+04 -7.75281e+04 2.10888e+04 -5.64393e+04 Temperature Pressure (bar) Constr. rmsd 3.25323e+02 8.43425e+01 1.91913e-04 DD step 1916999 load imb.: force 36.4% Step Time Lambda 1917000 38340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47602e+03 6.96965e+03 2.68886e+01 3.63445e+00 -5.78614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79341e+04 -1.21193e+04 -7.74387e+04 2.05583e+04 -5.68804e+04 Temperature Pressure (bar) Constr. rmsd 3.17139e+02 -5.31873e+01 1.86562e-04 DD step 1917999 load imb.: force 40.4% Step Time Lambda 1918000 38360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37434e+03 6.92139e+03 3.43326e+01 2.18764e+00 -5.81615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82870e+04 -1.20464e+04 -7.81626e+04 2.06897e+04 -5.74729e+04 Temperature Pressure (bar) Constr. rmsd 3.19167e+02 -2.95190e+01 1.86395e-04 DD step 1918999 load imb.: force 41.0% Step Time Lambda 1919000 38380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.71769e+03 6.92952e+03 2.09979e+01 2.35139e+00 -5.80198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81781e+04 -1.21047e+04 -7.76320e+04 2.05494e+04 -5.70827e+04 Temperature Pressure (bar) Constr. rmsd 3.17002e+02 4.78741e+01 1.98845e-04 DD step 1919999 load imb.: force 39.5% Step Time Lambda 1920000 38400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36646e+03 6.78154e+03 1.59152e+01 7.41420e-01 -5.80907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80351e+04 -1.20535e+04 -7.80147e+04 2.07600e+04 -5.72548e+04 Temperature Pressure (bar) Constr. rmsd 3.20251e+02 -4.73644e+00 1.80093e-04 DD step 1920999 load imb.: force 46.5% Step Time Lambda 1921000 38420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29656e+03 6.82067e+03 1.94708e+01 1.82682e+00 -5.76650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83273e+04 -1.20800e+04 -7.79338e+04 2.11380e+04 -5.67958e+04 Temperature Pressure (bar) Constr. rmsd 3.26082e+02 4.73215e+01 1.80532e-04 DD step 1921999 load imb.: force 38.7% Step Time Lambda 1922000 38440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44318e+03 6.99589e+03 1.15530e+01 3.61655e+00 -5.74724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84168e+04 -1.21918e+04 -7.76267e+04 2.10493e+04 -5.65774e+04 Temperature Pressure (bar) Constr. rmsd 3.24714e+02 9.83235e+01 1.93058e-04 DD step 1922999 load imb.: force 36.9% Step Time Lambda 1923000 38460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61976e+03 6.88151e+03 2.35409e+01 1.06571e+00 -5.83977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79974e+04 -1.21965e+04 -7.80657e+04 2.06915e+04 -5.73741e+04 Temperature Pressure (bar) Constr. rmsd 3.19195e+02 -1.12194e+02 1.94441e-04 DD step 1923999 load imb.: force 35.0% Step Time Lambda 1924000 38480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30823e+03 6.82674e+03 9.02537e+00 9.00628e-01 -5.80186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79973e+04 -1.18439e+04 -7.77149e+04 2.03913e+04 -5.73236e+04 Temperature Pressure (bar) Constr. rmsd 3.14564e+02 -4.83489e+01 1.87697e-04 DD step 1924999 load imb.: force 41.4% Step Time Lambda 1925000 38500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42974e+03 6.85441e+03 4.09543e+01 3.32995e+00 -5.84925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79747e+04 -1.20096e+04 -7.81483e+04 2.10420e+04 -5.71063e+04 Temperature Pressure (bar) Constr. rmsd 3.24601e+02 1.15299e+02 1.99916e-04 DD step 1925999 load imb.: force 37.8% Step Time Lambda 1926000 38520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43185e+03 6.92423e+03 2.10064e+01 1.64766e+00 -5.76180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84362e+04 -1.20150e+04 -7.76904e+04 2.07201e+04 -5.69703e+04 Temperature Pressure (bar) Constr. rmsd 3.19637e+02 -1.67635e+01 1.94574e-04 DD step 1926999 load imb.: force 39.9% Step Time Lambda 1927000 38540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41340e+03 7.04989e+03 1.31717e+01 1.58042e+00 -5.79309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84371e+04 -1.20882e+04 -7.79782e+04 2.10329e+04 -5.69453e+04 Temperature Pressure (bar) Constr. rmsd 3.24461e+02 -1.56137e+01 1.93649e-04 DD step 1927999 load imb.: force 38.9% Step Time Lambda 1928000 38560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59668e+03 7.03913e+03 1.87843e+01 6.07676e+00 -5.73564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86148e+04 -1.21766e+04 -7.74872e+04 2.10539e+04 -5.64332e+04 Temperature Pressure (bar) Constr. rmsd 3.24786e+02 1.15458e+02 2.18922e-04 DD step 1928999 load imb.: force 36.9% Step Time Lambda 1929000 38580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40887e+03 6.91053e+03 2.90629e+01 9.25002e-01 -5.78994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79534e+04 -1.21141e+04 -7.76175e+04 2.06383e+04 -5.69792e+04 Temperature Pressure (bar) Constr. rmsd 3.18374e+02 -7.05207e+01 1.93338e-04 DD step 1929999 load imb.: force 39.4% Step Time Lambda 1930000 38600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26950e+03 6.99505e+03 1.03659e+01 9.16333e-01 -5.79666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79820e+04 -1.19690e+04 -7.76417e+04 2.07699e+04 -5.68718e+04 Temperature Pressure (bar) Constr. rmsd 3.20405e+02 3.02687e+01 1.95442e-04 DD step 1930999 load imb.: force 42.8% Step Time Lambda 1931000 38620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26923e+03 6.86979e+03 2.79679e+01 3.85008e+00 -5.76320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88471e+04 -1.19785e+04 -7.82867e+04 2.05559e+04 -5.77308e+04 Temperature Pressure (bar) Constr. rmsd 3.17103e+02 1.35078e+02 1.89548e-04 DD step 1931999 load imb.: force 39.5% Step Time Lambda 1932000 38640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47824e+03 7.01755e+03 2.70672e+01 2.70912e+00 -5.78738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84571e+04 -1.21247e+04 -7.79300e+04 2.04993e+04 -5.74307e+04 Temperature Pressure (bar) Constr. rmsd 3.16230e+02 -7.84218e+00 1.93016e-04 DD step 1932999 load imb.: force 36.7% Step Time Lambda 1933000 38660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41164e+03 6.69769e+03 2.73076e+01 1.10647e+00 -5.76507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77923e+04 -1.19180e+04 -7.72232e+04 2.06235e+04 -5.65997e+04 Temperature Pressure (bar) Constr. rmsd 3.18146e+02 -4.68258e+01 1.88207e-04 DD step 1933999 load imb.: force 47.0% Step Time Lambda 1934000 38680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49348e+03 6.59943e+03 2.04827e+01 2.63570e+00 -5.76070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79952e+04 -1.19702e+04 -7.74564e+04 2.07822e+04 -5.66742e+04 Temperature Pressure (bar) Constr. rmsd 3.20593e+02 -2.62428e+01 1.84893e-04 DD step 1934999 load imb.: force 34.8% Step Time Lambda 1935000 38700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40381e+03 6.73087e+03 1.44575e+01 1.65603e+00 -5.81098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82741e+04 -1.20358e+04 -7.82689e+04 2.06916e+04 -5.75773e+04 Temperature Pressure (bar) Constr. rmsd 3.19197e+02 -2.85920e+01 1.92017e-04 DD step 1935999 load imb.: force 36.8% Step Time Lambda 1936000 38720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31669e+03 6.95941e+03 1.44036e+01 1.47042e+00 -5.75837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84517e+04 -1.21279e+04 -7.78713e+04 2.08599e+04 -5.70115e+04 Temperature Pressure (bar) Constr. rmsd 3.21792e+02 6.64736e+01 2.00055e-04 DD step 1936999 load imb.: force 38.5% Step Time Lambda 1937000 38740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38362e+03 6.62053e+03 2.04123e+01 3.13021e+00 -5.78945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78117e+04 -1.19093e+04 -7.75879e+04 2.11975e+04 -5.63903e+04 Temperature Pressure (bar) Constr. rmsd 3.27001e+02 1.59532e+01 1.92187e-04 DD step 1937999 load imb.: force 43.9% Step Time Lambda 1938000 38760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32449e+03 6.98646e+03 1.54568e+01 2.52308e+00 -5.78430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77701e+04 -1.21394e+04 -7.74235e+04 2.05165e+04 -5.69070e+04 Temperature Pressure (bar) Constr. rmsd 3.16495e+02 -2.99763e+01 1.91513e-04 DD step 1938999 load imb.: force 42.1% Step Time Lambda 1939000 38780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36523e+03 6.88629e+03 8.79615e+00 5.50798e+00 -5.77308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85251e+04 -1.21131e+04 -7.81032e+04 2.08214e+04 -5.72817e+04 Temperature Pressure (bar) Constr. rmsd 3.21199e+02 9.18879e+01 1.83905e-04 DD step 1939999 load imb.: force 46.1% Step Time Lambda 1940000 38800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58052e+03 6.60593e+03 1.88040e+01 3.84551e+00 -5.79610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78792e+04 -1.19594e+04 -7.75905e+04 2.09159e+04 -5.66747e+04 Temperature Pressure (bar) Constr. rmsd 3.22656e+02 3.36661e+01 2.11194e-04 DD step 1940999 load imb.: force 45.8% Step Time Lambda 1941000 38820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45080e+03 6.86358e+03 1.60527e+01 5.29102e-01 -5.78945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78440e+04 -1.20352e+04 -7.74427e+04 2.07429e+04 -5.66999e+04 Temperature Pressure (bar) Constr. rmsd 3.19987e+02 3.56400e+00 1.99365e-04 DD step 1941999 load imb.: force 51.4% Step Time Lambda 1942000 38840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37555e+03 6.95949e+03 1.47622e+01 2.93737e-01 -5.76441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84370e+04 -1.21214e+04 -7.78525e+04 2.04980e+04 -5.73545e+04 Temperature Pressure (bar) Constr. rmsd 3.16209e+02 3.21606e+01 1.85994e-04 Writing checkpoint, step 1942860 at Fri Dec 19 18:32:52 2014 DD step 1942999 load imb.: force 44.9% Step Time Lambda 1943000 38860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45761e+03 6.87670e+03 2.00238e+01 2.42101e+00 -5.84061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77146e+04 -1.19878e+04 -7.77517e+04 2.10026e+04 -5.67491e+04 Temperature Pressure (bar) Constr. rmsd 3.23994e+02 -8.87993e+01 2.03594e-04 DD step 1943999 load imb.: force 46.8% Step Time Lambda 1944000 38880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47125e+03 6.88347e+03 8.96056e+00 1.85655e+00 -5.78998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84200e+04 -1.20317e+04 -7.79859e+04 2.02697e+04 -5.77163e+04 Temperature Pressure (bar) Constr. rmsd 3.12687e+02 -3.47257e+01 1.82649e-04 DD step 1944999 load imb.: force 38.4% Step Time Lambda 1945000 38900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46011e+03 6.97794e+03 2.24176e+01 2.31195e+00 -5.81471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81178e+04 -1.20841e+04 -7.78861e+04 2.07417e+04 -5.71444e+04 Temperature Pressure (bar) Constr. rmsd 3.19970e+02 1.54829e+01 1.94889e-04 DD step 1945999 load imb.: force 39.1% Step Time Lambda 1946000 38920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23916e+03 6.84888e+03 1.45690e+01 1.79567e+00 -5.77835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81686e+04 -1.20039e+04 -7.78516e+04 2.05946e+04 -5.72571e+04 Temperature Pressure (bar) Constr. rmsd 3.17699e+02 5.24764e+00 1.76359e-04 DD step 1946999 load imb.: force 37.6% Step Time Lambda 1947000 38940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34636e+03 6.93142e+03 2.61188e+01 2.47022e+00 -5.79036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84592e+04 -1.21755e+04 -7.82319e+04 2.07778e+04 -5.74542e+04 Temperature Pressure (bar) Constr. rmsd 3.20525e+02 -6.61028e+01 1.91416e-04 DD step 1947999 load imb.: force 42.5% Step Time Lambda 1948000 38960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33038e+03 6.92518e+03 2.96776e+01 5.57210e+00 -5.78006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82811e+04 -1.21736e+04 -7.79645e+04 2.09136e+04 -5.70509e+04 Temperature Pressure (bar) Constr. rmsd 3.22621e+02 3.05193e+01 2.14903e-04 DD step 1948999 load imb.: force 39.3% Step Time Lambda 1949000 38980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41439e+03 7.12009e+03 3.07626e+01 3.39255e+00 -5.75454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84308e+04 -1.22409e+04 -7.76485e+04 2.09860e+04 -5.66625e+04 Temperature Pressure (bar) Constr. rmsd 3.23737e+02 -2.61453e+01 1.97581e-04 DD step 1949999 load imb.: force 46.7% Step Time Lambda 1950000 39000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34618e+03 6.75496e+03 4.22704e+01 4.48661e+00 -5.81205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78769e+04 -1.18606e+04 -7.77101e+04 2.12125e+04 -5.64976e+04 Temperature Pressure (bar) Constr. rmsd 3.27231e+02 5.78259e+01 2.06154e-04 DD step 1950999 load imb.: force 36.5% Step Time Lambda 1951000 39020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36853e+03 6.94054e+03 2.15442e+01 4.24165e+00 -5.80586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82809e+04 -1.21952e+04 -7.81999e+04 2.13762e+04 -5.68237e+04 Temperature Pressure (bar) Constr. rmsd 3.29758e+02 -1.22601e+01 1.93041e-04 DD step 1951999 load imb.: force 41.5% Step Time Lambda 1952000 39040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30019e+03 6.88740e+03 1.05918e+01 6.75642e+00 -5.77019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80573e+04 -1.19720e+04 -7.75263e+04 2.07444e+04 -5.67819e+04 Temperature Pressure (bar) Constr. rmsd 3.20011e+02 1.81941e+01 2.09906e-04 DD step 1952999 load imb.: force 38.6% Step Time Lambda 1953000 39060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27210e+03 6.97523e+03 1.78905e+01 2.04990e+00 -5.82956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80198e+04 -1.19816e+04 -7.80297e+04 2.06302e+04 -5.73995e+04 Temperature Pressure (bar) Constr. rmsd 3.18250e+02 -8.45094e+01 2.06710e-04 DD step 1953999 load imb.: force 40.0% Step Time Lambda 1954000 39080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37502e+03 6.77456e+03 1.70136e+01 1.62551e+00 -5.79753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76651e+04 -1.20313e+04 -7.75034e+04 2.12156e+04 -5.62879e+04 Temperature Pressure (bar) Constr. rmsd 3.27279e+02 -6.39630e+01 2.09962e-04 DD step 1954999 load imb.: force 41.7% Step Time Lambda 1955000 39100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41065e+03 7.00309e+03 2.76599e+01 5.09923e+00 -5.80109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82397e+04 -1.21188e+04 -7.79228e+04 2.06850e+04 -5.72378e+04 Temperature Pressure (bar) Constr. rmsd 3.19094e+02 2.70197e+01 1.97321e-04 DD step 1955999 load imb.: force 49.3% Step Time Lambda 1956000 39120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29188e+03 6.76765e+03 1.97436e+01 1.47174e+00 -5.73824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78623e+04 -1.18588e+04 -7.70228e+04 2.06512e+04 -5.63716e+04 Temperature Pressure (bar) Constr. rmsd 3.18573e+02 9.90941e+01 1.79674e-04 DD step 1956999 load imb.: force 38.5% Step Time Lambda 1957000 39140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29362e+03 6.83698e+03 5.93128e+00 7.58400e+00 -5.80504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79244e+04 -1.19592e+04 -7.77898e+04 2.03650e+04 -5.74248e+04 Temperature Pressure (bar) Constr. rmsd 3.14158e+02 3.41984e+01 1.76077e-04 DD step 1957999 load imb.: force 37.3% Step Time Lambda 1958000 39160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23946e+03 7.01489e+03 2.21433e+01 4.34262e+00 -5.78187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78132e+04 -1.19516e+04 -7.73027e+04 2.10587e+04 -5.62440e+04 Temperature Pressure (bar) Constr. rmsd 3.24859e+02 -5.31006e+01 1.93733e-04 DD step 1958999 load imb.: force 40.8% Step Time Lambda 1959000 39180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40818e+03 6.96243e+03 2.13620e+01 2.35419e+00 -5.77031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86650e+04 -1.20212e+04 -7.79950e+04 2.05448e+04 -5.74502e+04 Temperature Pressure (bar) Constr. rmsd 3.16932e+02 -1.95837e+01 1.92559e-04 DD step 1959999 load imb.: force 40.6% Step Time Lambda 1960000 39200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35788e+03 7.07713e+03 1.40715e+01 3.83637e+00 -5.79647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82181e+04 -1.21188e+04 -7.78487e+04 2.05305e+04 -5.73181e+04 Temperature Pressure (bar) Constr. rmsd 3.16711e+02 -7.41108e+01 1.97754e-04 DD step 1960999 load imb.: force 44.3% Step Time Lambda 1961000 39220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29145e+03 6.85169e+03 3.64044e+01 1.60200e+00 -5.82310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79199e+04 -1.20965e+04 -7.80662e+04 2.01713e+04 -5.78949e+04 Temperature Pressure (bar) Constr. rmsd 3.11170e+02 -8.48328e+01 1.80882e-04 DD step 1961999 load imb.: force 40.0% Step Time Lambda 1962000 39240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33020e+03 6.88975e+03 1.78230e+01 2.88988e+00 -5.78707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79604e+04 -1.20553e+04 -7.76457e+04 2.06688e+04 -5.69769e+04 Temperature Pressure (bar) Constr. rmsd 3.18845e+02 6.79946e+01 1.89780e-04 DD step 1962999 load imb.: force 46.1% Step Time Lambda 1963000 39260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48582e+03 6.96650e+03 1.93777e+01 4.51686e+00 -5.77764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86091e+04 -1.22363e+04 -7.81456e+04 2.05386e+04 -5.76070e+04 Temperature Pressure (bar) Constr. rmsd 3.16836e+02 1.18078e+01 2.14909e-04 DD step 1963999 load imb.: force 41.4% Step Time Lambda 1964000 39280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61575e+03 7.07572e+03 1.22205e+01 3.77905e+00 -5.80992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86842e+04 -1.23162e+04 -7.83921e+04 2.06563e+04 -5.77359e+04 Temperature Pressure (bar) Constr. rmsd 3.18651e+02 1.36806e+02 2.02031e-04 DD step 1964999 load imb.: force 39.1% Step Time Lambda 1965000 39300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49239e+03 6.91302e+03 2.80161e+01 4.15192e+00 -5.78543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81815e+04 -1.21080e+04 -7.77063e+04 2.07767e+04 -5.69296e+04 Temperature Pressure (bar) Constr. rmsd 3.20509e+02 6.23401e+00 1.95988e-04 DD step 1965999 load imb.: force 39.2% Step Time Lambda 1966000 39320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37841e+03 6.97975e+03 2.55330e+01 2.08653e+00 -5.80523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83695e+04 -1.21304e+04 -7.81665e+04 2.05219e+04 -5.76446e+04 Temperature Pressure (bar) Constr. rmsd 3.16578e+02 -8.73689e+00 1.82972e-04 DD step 1966999 load imb.: force 38.5% Step Time Lambda 1967000 39340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34754e+03 6.99614e+03 2.23003e+01 2.18199e+00 -5.82132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79766e+04 -1.21827e+04 -7.80044e+04 2.07049e+04 -5.72995e+04 Temperature Pressure (bar) Constr. rmsd 3.19401e+02 4.15532e+01 1.80998e-04 DD step 1967999 load imb.: force 43.7% Step Time Lambda 1968000 39360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49457e+03 6.89575e+03 3.21895e+01 3.01154e+00 -5.82523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79822e+04 -1.19429e+04 -7.77519e+04 2.08134e+04 -5.69385e+04 Temperature Pressure (bar) Constr. rmsd 3.21076e+02 1.70923e+01 1.82570e-04 DD step 1968999 load imb.: force 34.6% Step Time Lambda 1969000 39380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32298e+03 6.80600e+03 2.80555e+01 3.61553e+00 -5.81040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79391e+04 -1.19263e+04 -7.78087e+04 2.07428e+04 -5.70660e+04 Temperature Pressure (bar) Constr. rmsd 3.19986e+02 6.21683e+01 1.99233e-04 DD step 1969999 load imb.: force 40.5% Step Time Lambda 1970000 39400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35139e+03 6.84710e+03 2.47405e+01 3.99759e+00 -5.80299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78892e+04 -1.19298e+04 -7.76217e+04 2.10164e+04 -5.66053e+04 Temperature Pressure (bar) Constr. rmsd 3.24207e+02 -5.20265e+00 2.08222e-04 DD step 1970999 load imb.: force 46.5% Step Time Lambda 1971000 39420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22926e+03 6.93459e+03 2.01277e+01 4.23711e+00 -5.78736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82424e+04 -1.20944e+04 -7.80223e+04 2.05172e+04 -5.75051e+04 Temperature Pressure (bar) Constr. rmsd 3.16506e+02 -1.99058e+01 1.84292e-04 DD step 1971999 load imb.: force 36.5% Step Time Lambda 1972000 39440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53942e+03 7.00868e+03 2.30918e+01 2.57978e+00 -5.79481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80399e+04 -1.21255e+04 -7.75397e+04 2.09608e+04 -5.65789e+04 Temperature Pressure (bar) Constr. rmsd 3.23350e+02 4.83089e+01 1.89479e-04 DD step 1972999 load imb.: force 44.8% Step Time Lambda 1973000 39460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25991e+03 6.95936e+03 1.23024e+01 6.44077e+00 -5.78343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80253e+04 -1.19862e+04 -7.76077e+04 2.05894e+04 -5.70183e+04 Temperature Pressure (bar) Constr. rmsd 3.17620e+02 -5.27541e+01 1.98616e-04 DD step 1973999 load imb.: force 45.4% Step Time Lambda 1974000 39480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23070e+03 6.75064e+03 1.62146e+01 3.47397e+00 -5.78692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78798e+04 -1.18330e+04 -7.75810e+04 2.09188e+04 -5.66622e+04 Temperature Pressure (bar) Constr. rmsd 3.22701e+02 1.81704e+01 1.94104e-04 DD step 1974999 load imb.: force 40.7% Step Time Lambda 1975000 39500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52319e+03 6.83166e+03 2.37994e+01 8.14595e-01 -5.87757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81610e+04 -1.19391e+04 -7.84964e+04 2.05843e+04 -5.79121e+04 Temperature Pressure (bar) Constr. rmsd 3.17540e+02 -5.37920e+01 1.85007e-04 DD step 1975999 load imb.: force 34.3% Step Time Lambda 1976000 39520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36155e+03 6.94469e+03 1.55856e+01 1.67741e+00 -5.78056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84722e+04 -1.20925e+04 -7.80468e+04 2.03745e+04 -5.76723e+04 Temperature Pressure (bar) Constr. rmsd 3.14305e+02 -3.05031e+01 1.87088e-04 DD step 1976999 load imb.: force 42.1% Step Time Lambda 1977000 39540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51318e+03 6.89084e+03 2.23644e+01 2.57101e-01 -5.76117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82605e+04 -1.20357e+04 -7.74812e+04 2.06630e+04 -5.68182e+04 Temperature Pressure (bar) Constr. rmsd 3.18755e+02 -2.05269e+01 2.08858e-04 DD step 1977999 load imb.: force 43.8% Step Time Lambda 1978000 39560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39353e+03 7.01817e+03 1.87531e+01 2.46180e+00 -5.80303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82942e+04 -1.21206e+04 -7.80122e+04 2.10211e+04 -5.69911e+04 Temperature Pressure (bar) Constr. rmsd 3.24279e+02 -5.79052e+01 1.85864e-04 DD step 1978999 load imb.: force 39.4% Step Time Lambda 1979000 39580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55123e+03 6.93643e+03 1.73313e+01 6.08145e-01 -5.81879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78998e+04 -1.21137e+04 -7.76959e+04 2.10999e+04 -5.65959e+04 Temperature Pressure (bar) Constr. rmsd 3.25495e+02 -9.83023e+01 1.93696e-04 DD step 1979999 load imb.: force 38.1% Step Time Lambda 1980000 39600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29928e+03 6.99626e+03 2.45690e+01 1.00803e+00 -5.75650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81871e+04 -1.19663e+04 -7.73973e+04 2.09847e+04 -5.64126e+04 Temperature Pressure (bar) Constr. rmsd 3.23718e+02 -3.72073e+01 1.98691e-04 DD step 1980999 load imb.: force 36.1% Step Time Lambda 1981000 39620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47779e+03 7.00675e+03 2.34547e+01 2.31598e+00 -5.76393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86406e+04 -1.21783e+04 -7.79479e+04 2.05661e+04 -5.73819e+04 Temperature Pressure (bar) Constr. rmsd 3.17260e+02 -3.78712e+01 1.91218e-04 DD step 1981999 load imb.: force 42.2% Step Time Lambda 1982000 39640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43222e+03 7.02793e+03 1.22013e+01 3.50190e+00 -5.80441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82841e+04 -1.20834e+04 -7.79357e+04 2.07245e+04 -5.72112e+04 Temperature Pressure (bar) Constr. rmsd 3.19704e+02 4.73935e+01 2.07925e-04 DD step 1982999 load imb.: force 38.0% Step Time Lambda 1983000 39660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26562e+03 7.02135e+03 1.64750e+01 6.53243e+00 -5.75467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84459e+04 -1.21235e+04 -7.78061e+04 2.08810e+04 -5.69251e+04 Temperature Pressure (bar) Constr. rmsd 3.22118e+02 1.00955e+01 1.96215e-04 DD step 1983999 load imb.: force 40.6% Step Time Lambda 1984000 39680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34627e+03 6.99605e+03 1.72423e+01 6.01499e+00 -5.80844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82970e+04 -1.20744e+04 -7.80901e+04 2.06699e+04 -5.74203e+04 Temperature Pressure (bar) Constr. rmsd 3.18861e+02 -7.32659e+01 1.88542e-04 DD step 1984999 load imb.: force 40.2% Step Time Lambda 1985000 39700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28867e+03 6.97978e+03 2.64496e+01 1.52072e+00 -5.84129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82598e+04 -1.21059e+04 -7.84822e+04 2.04663e+04 -5.80159e+04 Temperature Pressure (bar) Constr. rmsd 3.15721e+02 7.59577e+01 1.73629e-04 DD step 1985999 load imb.: force 39.2% Step Time Lambda 1986000 39720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54777e+03 7.00514e+03 2.27121e+01 5.10387e+00 -5.84459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80575e+04 -1.20223e+04 -7.79450e+04 2.06965e+04 -5.72485e+04 Temperature Pressure (bar) Constr. rmsd 3.19271e+02 4.98590e+01 1.93795e-04 DD step 1986999 load imb.: force 39.0% Step Time Lambda 1987000 39740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40042e+03 6.90369e+03 1.33825e+01 5.36933e+00 -5.76067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80981e+04 -1.19971e+04 -7.73789e+04 2.05421e+04 -5.68368e+04 Temperature Pressure (bar) Constr. rmsd 3.16890e+02 -1.09506e+02 1.91984e-04 DD step 1987999 load imb.: force 38.5% Step Time Lambda 1988000 39760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46520e+03 7.01665e+03 2.41921e+01 7.04319e-01 -5.75475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83909e+04 -1.21117e+04 -7.75434e+04 2.10456e+04 -5.64978e+04 Temperature Pressure (bar) Constr. rmsd 3.24658e+02 7.37815e+01 1.96659e-04 DD step 1988999 load imb.: force 37.2% Step Time Lambda 1989000 39780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20148e+03 7.05949e+03 9.33810e+00 3.63517e+00 -5.80322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81213e+04 -1.19369e+04 -7.78165e+04 2.07581e+04 -5.70584e+04 Temperature Pressure (bar) Constr. rmsd 3.20222e+02 -1.59370e+01 2.03428e-04 DD step 1989999 load imb.: force 42.8% Step Time Lambda 1990000 39800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48422e+03 6.76477e+03 2.23279e+01 2.14824e+00 -5.81598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82615e+04 -1.19780e+04 -7.81258e+04 2.04551e+04 -5.76707e+04 Temperature Pressure (bar) Constr. rmsd 3.15548e+02 3.56699e+01 1.81165e-04 DD step 1990999 load imb.: force 37.2% Step Time Lambda 1991000 39820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51870e+03 6.96508e+03 3.18952e+01 3.09113e+00 -5.78889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82066e+04 -1.21190e+04 -7.76957e+04 2.06302e+04 -5.70654e+04 Temperature Pressure (bar) Constr. rmsd 3.18250e+02 -4.32165e+01 2.02551e-04 DD step 1991999 load imb.: force 40.7% Step Time Lambda 1992000 39840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20388e+03 6.96392e+03 2.21524e+01 3.75287e+00 -5.73821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83016e+04 -1.19200e+04 -7.74101e+04 2.12751e+04 -5.61350e+04 Temperature Pressure (bar) Constr. rmsd 3.28197e+02 9.75262e+00 2.05558e-04 DD step 1992999 load imb.: force 39.1% Step Time Lambda 1993000 39860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37425e+03 6.94731e+03 2.18648e+01 2.49650e+00 -5.81530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80957e+04 -1.21208e+04 -7.80236e+04 2.07266e+04 -5.72971e+04 Temperature Pressure (bar) Constr. rmsd 3.19735e+02 -1.58033e+02 1.99029e-04 DD step 1993999 load imb.: force 43.7% Step Time Lambda 1994000 39880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29293e+03 7.05770e+03 2.56200e+01 2.72147e+00 -5.74736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87654e+04 -1.20652e+04 -7.79252e+04 2.12186e+04 -5.67067e+04 Temperature Pressure (bar) Constr. rmsd 3.27326e+02 7.19807e+01 1.98202e-04 DD step 1994999 load imb.: force 41.1% Step Time Lambda 1995000 39900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29474e+03 6.72524e+03 1.42464e+01 1.14010e+00 -5.81414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83411e+04 -1.19707e+04 -7.84179e+04 2.07034e+04 -5.77145e+04 Temperature Pressure (bar) Constr. rmsd 3.19378e+02 3.55482e+01 2.01774e-04 DD step 1995999 load imb.: force 35.2% Step Time Lambda 1996000 39920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29766e+03 6.81465e+03 1.40164e+01 5.17368e-01 -5.84445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79774e+04 -1.18832e+04 -7.81782e+04 2.10687e+04 -5.71095e+04 Temperature Pressure (bar) Constr. rmsd 3.25014e+02 4.63772e+00 2.08939e-04 DD step 1996999 load imb.: force 43.3% Step Time Lambda 1997000 39940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46613e+03 6.95321e+03 1.08202e+01 7.22469e-01 -5.79462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82971e+04 -1.19813e+04 -7.77937e+04 2.04949e+04 -5.72988e+04 Temperature Pressure (bar) Constr. rmsd 3.16162e+02 -7.46862e+00 1.96624e-04 DD step 1997999 load imb.: force 37.8% Step Time Lambda 1998000 39960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44373e+03 6.95828e+03 1.36346e+01 4.28608e+00 -5.77155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82179e+04 -1.20853e+04 -7.75989e+04 2.07195e+04 -5.68794e+04 Temperature Pressure (bar) Constr. rmsd 3.19626e+02 3.08318e+01 2.08323e-04 DD step 1998999 load imb.: force 40.3% Step Time Lambda 1999000 39980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62970e+03 6.88186e+03 1.90717e+01 1.59130e+00 -5.81061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78468e+04 -1.20489e+04 -7.74696e+04 2.02986e+04 -5.71709e+04 Temperature Pressure (bar) Constr. rmsd 3.13134e+02 -1.48738e+01 2.05749e-04 DD step 1999999 load imb.: force 42.3% Step Time Lambda 2000000 40000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61307e+03 6.97842e+03 2.19164e+01 2.26341e+00 -5.76711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81798e+04 -1.21422e+04 -7.73774e+04 2.13711e+04 -5.60063e+04 Temperature Pressure (bar) Constr. rmsd 3.29678e+02 2.17256e+01 2.15741e-04 DD step 2000999 load imb.: force 37.3% Step Time Lambda 2001000 40020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48398e+03 6.97027e+03 1.45038e+01 3.92704e+00 -5.80947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87256e+04 -1.20081e+04 -7.83557e+04 2.10070e+04 -5.73487e+04 Temperature Pressure (bar) Constr. rmsd 3.24061e+02 5.41642e+01 1.85752e-04 DD step 2001999 load imb.: force 37.4% Step Time Lambda 2002000 40040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52046e+03 6.93306e+03 1.87530e+01 2.99890e+00 -5.80214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80869e+04 -1.20516e+04 -7.76846e+04 2.08229e+04 -5.68617e+04 Temperature Pressure (bar) Constr. rmsd 3.21222e+02 7.83951e+01 1.78756e-04 DD step 2002999 load imb.: force 41.9% Step Time Lambda 2003000 40060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57403e+03 6.93960e+03 1.89629e+01 4.95615e+00 -5.73496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81544e+04 -1.20661e+04 -7.70326e+04 2.11515e+04 -5.58810e+04 Temperature Pressure (bar) Constr. rmsd 3.26291e+02 -5.93959e+01 2.09249e-04 DD step 2003999 load imb.: force 47.3% Step Time Lambda 2004000 40080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41484e+03 7.04328e+03 1.37199e+01 6.82181e-01 -5.81531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87758e+04 -1.22480e+04 -7.87044e+04 2.05641e+04 -5.81402e+04 Temperature Pressure (bar) Constr. rmsd 3.17230e+02 -1.64428e+00 1.89181e-04 DD step 2004999 load imb.: force 50.3% Step Time Lambda 2005000 40100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44902e+03 6.96348e+03 9.29962e+00 3.12332e+00 -5.79403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82062e+04 -1.20774e+04 -7.77990e+04 2.08729e+04 -5.69261e+04 Temperature Pressure (bar) Constr. rmsd 3.21993e+02 -8.93281e+01 1.93830e-04 DD step 2005999 load imb.: force 35.5% Step Time Lambda 2006000 40120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57299e+03 7.03124e+03 1.58879e+01 3.22530e+00 -5.79206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85546e+04 -1.21561e+04 -7.80079e+04 2.08480e+04 -5.71599e+04 Temperature Pressure (bar) Constr. rmsd 3.21608e+02 -2.61834e+01 2.06304e-04 DD step 2006999 load imb.: force 37.8% Step Time Lambda 2007000 40140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43263e+03 7.00558e+03 1.68746e+01 3.12306e+00 -5.81416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83053e+04 -1.21762e+04 -7.81650e+04 2.06741e+04 -5.74908e+04 Temperature Pressure (bar) Constr. rmsd 3.18927e+02 -1.80024e+01 1.88168e-04 DD step 2007999 load imb.: force 37.7% Step Time Lambda 2008000 40160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37486e+03 6.89857e+03 8.69523e+00 4.23065e+00 -5.76089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84708e+04 -1.19959e+04 -7.77892e+04 2.06449e+04 -5.71443e+04 Temperature Pressure (bar) Constr. rmsd 3.18476e+02 -3.63957e+00 1.88793e-04 DD step 2008999 load imb.: force 40.0% Step Time Lambda 2009000 40180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37819e+03 6.90923e+03 1.88697e+01 2.27968e+00 -5.76412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84867e+04 -1.21655e+04 -7.79848e+04 2.08442e+04 -5.71407e+04 Temperature Pressure (bar) Constr. rmsd 3.21550e+02 1.79682e+01 1.91329e-04 DD step 2009999 load imb.: force 46.4% Step Time Lambda 2010000 40200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33233e+03 7.01713e+03 2.27861e+01 2.43611e+00 -5.78237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83126e+04 -1.21025e+04 -7.78641e+04 2.07642e+04 -5.70998e+04 Temperature Pressure (bar) Constr. rmsd 3.20317e+02 4.07465e+01 1.95151e-04 DD step 2010999 load imb.: force 38.7% Step Time Lambda 2011000 40220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44612e+03 6.94327e+03 3.73243e+01 2.50122e+00 -5.82383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79023e+04 -1.19647e+04 -7.76762e+04 2.09622e+04 -5.67139e+04 Temperature Pressure (bar) Constr. rmsd 3.23371e+02 -3.39614e+01 1.96889e-04 DD step 2011999 load imb.: force 41.0% Step Time Lambda 2012000 40240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21980e+03 6.94581e+03 1.40825e+01 1.31546e+00 -5.81286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80255e+04 -1.19612e+04 -7.79344e+04 2.06759e+04 -5.72585e+04 Temperature Pressure (bar) Constr. rmsd 3.18954e+02 -7.25247e+01 1.97264e-04 DD step 2012999 load imb.: force 42.3% Step Time Lambda 2013000 40260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25031e+03 7.11217e+03 1.35813e+01 2.93741e+00 -5.72222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86218e+04 -1.20324e+04 -7.74974e+04 2.05977e+04 -5.68998e+04 Temperature Pressure (bar) Constr. rmsd 3.17747e+02 3.88913e+01 1.79905e-04 DD step 2013999 load imb.: force 47.3% Step Time Lambda 2014000 40280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57801e+03 6.96374e+03 2.23656e+01 4.82732e+00 -5.81200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86675e+04 -1.21093e+04 -7.83280e+04 2.07790e+04 -5.75489e+04 Temperature Pressure (bar) Constr. rmsd 3.20545e+02 5.18796e+01 2.04552e-04 DD step 2014999 load imb.: force 37.1% Step Time Lambda 2015000 40300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35455e+03 7.03121e+03 2.22161e+01 2.76790e+00 -5.82087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79668e+04 -1.20714e+04 -7.78362e+04 2.07323e+04 -5.71039e+04 Temperature Pressure (bar) Constr. rmsd 3.19824e+02 -6.37556e+01 2.00381e-04 DD step 2015999 load imb.: force 36.8% Step Time Lambda 2016000 40320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63719e+03 6.88977e+03 1.89040e+01 2.64620e+00 -5.84349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81421e+04 -1.21190e+04 -7.81475e+04 2.05587e+04 -5.75888e+04 Temperature Pressure (bar) Constr. rmsd 3.17146e+02 -4.50461e+01 2.01966e-04 DD step 2016999 load imb.: force 43.3% Step Time Lambda 2017000 40340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48724e+03 6.99910e+03 2.57440e+01 6.08782e-01 -5.79798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79272e+04 -1.19588e+04 -7.73531e+04 2.10116e+04 -5.63414e+04 Temperature Pressure (bar) Constr. rmsd 3.24133e+02 2.03864e+01 1.89367e-04 DD step 2017999 load imb.: force 36.4% Step Time Lambda 2018000 40360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32561e+03 7.04100e+03 1.82769e+01 2.03230e+00 -5.74370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83671e+04 -1.20737e+04 -7.74909e+04 2.11724e+04 -5.63185e+04 Temperature Pressure (bar) Constr. rmsd 3.26613e+02 -1.64320e+01 2.05383e-04 DD step 2018999 load imb.: force 34.0% Step Time Lambda 2019000 40380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28459e+03 6.98924e+03 1.93188e+01 1.58314e+00 -5.81077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79864e+04 -1.20444e+04 -7.78437e+04 2.08285e+04 -5.70152e+04 Temperature Pressure (bar) Constr. rmsd 3.21309e+02 -3.36827e+01 1.81241e-04 DD step 2019999 load imb.: force 35.1% Step Time Lambda 2020000 40400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34516e+03 6.88920e+03 1.78532e+01 2.32682e+00 -5.78015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84403e+04 -1.20337e+04 -7.80209e+04 2.11574e+04 -5.68636e+04 Temperature Pressure (bar) Constr. rmsd 3.26381e+02 5.46886e+01 1.97457e-04 DD step 2020999 load imb.: force 50.4% Step Time Lambda 2021000 40420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46604e+03 7.03560e+03 2.49422e+01 8.64251e-01 -5.79378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83305e+04 -1.21767e+04 -7.79176e+04 2.08878e+04 -5.70298e+04 Temperature Pressure (bar) Constr. rmsd 3.22223e+02 -1.21256e+02 1.96123e-04 DD step 2021999 load imb.: force 39.1% Step Time Lambda 2022000 40440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61974e+03 6.84474e+03 8.06823e+00 4.98772e+00 -5.80870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82020e+04 -1.21873e+04 -7.79988e+04 2.09275e+04 -5.70713e+04 Temperature Pressure (bar) Constr. rmsd 3.22835e+02 -5.00321e+01 1.99997e-04 DD step 2022999 load imb.: force 40.2% Step Time Lambda 2023000 40460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44057e+03 6.94112e+03 1.37588e+01 1.90472e+00 -5.81428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82999e+04 -1.20879e+04 -7.81333e+04 2.06506e+04 -5.74826e+04 Temperature Pressure (bar) Constr. rmsd 3.18564e+02 6.04317e+01 1.99895e-04 DD step 2023999 load imb.: force 44.0% Step Time Lambda 2024000 40480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34722e+03 6.82803e+03 1.97838e+01 6.39093e+00 -5.82048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75553e+04 -1.19208e+04 -7.74794e+04 2.08239e+04 -5.66555e+04 Temperature Pressure (bar) Constr. rmsd 3.21238e+02 -3.98415e+01 1.89191e-04 DD step 2024999 load imb.: force 47.5% Step Time Lambda 2025000 40500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23986e+03 6.77638e+03 1.93398e+01 4.92368e+00 -5.80506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77289e+04 -1.17535e+04 -7.74925e+04 2.12630e+04 -5.62295e+04 Temperature Pressure (bar) Constr. rmsd 3.28011e+02 -6.87450e+01 1.91607e-04 DD step 2025999 load imb.: force 44.3% Step Time Lambda 2026000 40520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51703e+03 6.88923e+03 2.79653e+01 2.39663e+00 -5.76164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82923e+04 -1.20995e+04 -7.75715e+04 2.08040e+04 -5.67675e+04 Temperature Pressure (bar) Constr. rmsd 3.20931e+02 9.00669e+01 2.06402e-04 DD step 2026999 load imb.: force 40.2% Step Time Lambda 2027000 40540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22691e+03 6.96056e+03 2.54124e+01 5.01570e+00 -5.78758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84189e+04 -1.21055e+04 -7.81823e+04 2.02510e+04 -5.79313e+04 Temperature Pressure (bar) Constr. rmsd 3.12399e+02 -3.70674e+00 1.76781e-04 DD step 2027999 load imb.: force 43.1% Step Time Lambda 2028000 40560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43130e+03 6.91989e+03 2.84366e+01 3.21672e+00 -5.79479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87117e+04 -1.20909e+04 -7.83677e+04 2.08034e+04 -5.75643e+04 Temperature Pressure (bar) Constr. rmsd 3.20921e+02 2.20871e+01 2.09123e-04 DD step 2028999 load imb.: force 39.8% Step Time Lambda 2029000 40580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16062e+03 6.81079e+03 2.68243e+01 8.21705e-01 -5.83341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78608e+04 -1.18482e+04 -7.80440e+04 2.08877e+04 -5.71564e+04 Temperature Pressure (bar) Constr. rmsd 3.22221e+02 1.11016e+01 1.90086e-04 DD step 2029999 load imb.: force 44.7% Step Time Lambda 2030000 40600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43666e+03 6.74150e+03 1.73740e+01 4.00285e+00 -5.78608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78203e+04 -1.19628e+04 -7.74444e+04 2.09671e+04 -5.64773e+04 Temperature Pressure (bar) Constr. rmsd 3.23447e+02 -8.22128e+01 1.83521e-04 DD step 2030999 load imb.: force 42.0% Step Time Lambda 2031000 40620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12024e+03 6.95450e+03 1.47869e+01 1.00852e+01 -5.76831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81958e+04 -1.18384e+04 -7.76177e+04 2.12827e+04 -5.63349e+04 Temperature Pressure (bar) Constr. rmsd 3.28315e+02 -7.99062e+01 2.07689e-04 DD step 2031999 load imb.: force 43.8% Step Time Lambda 2032000 40640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43629e+03 6.80781e+03 1.21641e+01 8.26814e+00 -5.78288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80640e+04 -1.21002e+04 -7.77285e+04 2.13894e+04 -5.63391e+04 Temperature Pressure (bar) Constr. rmsd 3.29961e+02 -6.15229e+01 2.04752e-04 DD step 2032999 load imb.: force 53.1% Step Time Lambda 2033000 40660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36849e+03 7.04278e+03 1.41351e+01 4.89780e+00 -5.82219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84230e+04 -1.21515e+04 -7.83661e+04 2.04413e+04 -5.79248e+04 Temperature Pressure (bar) Constr. rmsd 3.15334e+02 -3.60529e+01 1.89580e-04 DD step 2033999 load imb.: force 51.1% Step Time Lambda 2034000 40680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50858e+03 7.03281e+03 1.09319e+01 6.43287e+00 -5.76720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80114e+04 -1.20783e+04 -7.72029e+04 2.07085e+04 -5.64943e+04 Temperature Pressure (bar) Constr. rmsd 3.19457e+02 1.60018e+01 1.95739e-04 DD step 2034999 load imb.: force 41.5% Step Time Lambda 2035000 40700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24521e+03 6.88331e+03 3.05080e+01 7.12027e-01 -5.74765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82049e+04 -1.19969e+04 -7.75186e+04 2.05223e+04 -5.69962e+04 Temperature Pressure (bar) Constr. rmsd 3.16585e+02 -3.81629e+01 1.79633e-04 DD step 2035999 load imb.: force 47.2% Step Time Lambda 2036000 40720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46290e+03 6.77946e+03 2.00694e+01 8.12135e-01 -5.75759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81347e+04 -1.21052e+04 -7.75525e+04 2.11367e+04 -5.64158e+04 Temperature Pressure (bar) Constr. rmsd 3.26063e+02 4.15016e+01 2.23131e-04 DD step 2036999 load imb.: force 41.8% Step Time Lambda 2037000 40740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31361e+03 6.83443e+03 1.76295e+01 3.26697e+00 -5.79558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80820e+04 -1.20215e+04 -7.78903e+04 2.12975e+04 -5.65928e+04 Temperature Pressure (bar) Constr. rmsd 3.28543e+02 2.00664e+01 1.98147e-04 DD step 2037999 load imb.: force 40.7% Step Time Lambda 2038000 40760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24569e+03 7.00207e+03 3.54311e+01 1.01394e+00 -5.83711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82531e+04 -1.20477e+04 -7.83878e+04 2.05946e+04 -5.77932e+04 Temperature Pressure (bar) Constr. rmsd 3.17699e+02 -2.78774e+01 1.88273e-04 DD step 2038999 load imb.: force 38.4% Step Time Lambda 2039000 40780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62272e+03 6.89311e+03 6.27091e+00 4.53600e+00 -5.76574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87097e+04 -1.21262e+04 -7.79666e+04 2.08339e+04 -5.71327e+04 Temperature Pressure (bar) Constr. rmsd 3.21391e+02 1.25035e+02 2.03727e-04 DD step 2039999 load imb.: force 41.7% Step Time Lambda 2040000 40800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53852e+03 6.99291e+03 1.88113e+01 1.28983e+00 -5.86085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81149e+04 -1.20424e+04 -7.82143e+04 2.04779e+04 -5.77364e+04 Temperature Pressure (bar) Constr. rmsd 3.15899e+02 4.11814e+00 1.95933e-04 DD step 2040999 load imb.: force 38.6% Step Time Lambda 2041000 40820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34395e+03 7.00614e+03 1.75860e+01 8.34974e-01 -5.81389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84376e+04 -1.20384e+04 -7.82463e+04 2.07869e+04 -5.74594e+04 Temperature Pressure (bar) Constr. rmsd 3.20667e+02 -3.07865e+01 2.16817e-04 DD step 2041999 load imb.: force 42.4% Step Time Lambda 2042000 40840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34360e+03 6.90536e+03 2.74409e+01 2.19945e+00 -5.78841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80366e+04 -1.18541e+04 -7.74962e+04 2.08489e+04 -5.66473e+04 Temperature Pressure (bar) Constr. rmsd 3.21623e+02 -3.10395e+01 1.93198e-04 DD step 2042999 load imb.: force 45.9% Step Time Lambda 2043000 40860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37726e+03 7.08074e+03 1.86508e+01 2.00488e+00 -5.78668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79385e+04 -1.20878e+04 -7.74145e+04 2.06755e+04 -5.67390e+04 Temperature Pressure (bar) Constr. rmsd 3.18948e+02 2.95613e+01 1.82468e-04 DD step 2043999 load imb.: force 38.1% Step Time Lambda 2044000 40880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22167e+03 6.89366e+03 1.35997e+01 5.92167e+00 -5.76289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80606e+04 -1.20163e+04 -7.75709e+04 2.09115e+04 -5.66594e+04 Temperature Pressure (bar) Constr. rmsd 3.22589e+02 -2.33120e+01 1.91418e-04 DD step 2044999 load imb.: force 36.7% Step Time Lambda 2045000 40900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42191e+03 6.92407e+03 3.44585e+01 2.52183e-01 -5.75145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82639e+04 -1.20840e+04 -7.74816e+04 2.07422e+04 -5.67394e+04 Temperature Pressure (bar) Constr. rmsd 3.19977e+02 6.66752e+01 1.99172e-04 DD step 2045999 load imb.: force 37.9% Step Time Lambda 2046000 40920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47393e+03 6.93459e+03 2.36272e+01 2.79612e+00 -5.77381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81646e+04 -1.21125e+04 -7.75802e+04 2.06658e+04 -5.69144e+04 Temperature Pressure (bar) Constr. rmsd 3.18798e+02 5.03048e+01 1.99564e-04 DD step 2046999 load imb.: force 43.0% Step Time Lambda 2047000 40940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41768e+03 7.00030e+03 1.05140e+01 2.11306e+00 -5.78470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84964e+04 -1.21735e+04 -7.80862e+04 2.07015e+04 -5.73847e+04 Temperature Pressure (bar) Constr. rmsd 3.19349e+02 2.24549e+01 1.96904e-04 DD step 2047999 load imb.: force 36.0% Step Time Lambda 2048000 40960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40132e+03 7.02535e+03 2.84918e+01 1.47422e+00 -5.80593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82962e+04 -1.22220e+04 -7.81209e+04 2.08092e+04 -5.73117e+04 Temperature Pressure (bar) Constr. rmsd 3.21010e+02 2.06272e+00 1.93591e-04 DD step 2048999 load imb.: force 39.6% Step Time Lambda 2049000 40980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32856e+03 6.78614e+03 2.02488e+01 2.87510e+00 -5.79608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84182e+04 -1.20161e+04 -7.82573e+04 2.05746e+04 -5.76826e+04 Temperature Pressure (bar) Constr. rmsd 3.17391e+02 9.80420e+01 1.94331e-04 DD step 2049999 load imb.: force 42.4% Step Time Lambda 2050000 41000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47589e+03 6.94239e+03 8.80465e+00 1.54376e+00 -5.77768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87577e+04 -1.21232e+04 -7.82290e+04 2.05457e+04 -5.76833e+04 Temperature Pressure (bar) Constr. rmsd 3.16946e+02 1.25736e+02 1.93561e-04 DD step 2050999 load imb.: force 39.9% Step Time Lambda 2051000 41020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29724e+03 7.05856e+03 2.42768e+01 2.53372e+00 -5.79925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83210e+04 -1.21477e+04 -7.80785e+04 2.06333e+04 -5.74453e+04 Temperature Pressure (bar) Constr. rmsd 3.18297e+02 -1.32583e+02 1.86305e-04 DD step 2051999 load imb.: force 36.5% Step Time Lambda 2052000 41040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43297e+03 6.98605e+03 1.74460e+01 3.89596e+00 -5.76351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84176e+04 -1.20990e+04 -7.77113e+04 2.08668e+04 -5.68445e+04 Temperature Pressure (bar) Constr. rmsd 3.21899e+02 7.18143e+01 2.19740e-04 DD step 2052999 load imb.: force 37.7% Step Time Lambda 2053000 41060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65280e+03 6.88069e+03 2.97418e+01 3.72542e+00 -5.78552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80664e+04 -1.20870e+04 -7.74417e+04 2.09757e+04 -5.64660e+04 Temperature Pressure (bar) Constr. rmsd 3.23578e+02 -8.14679e+01 2.04255e-04 DD step 2053999 load imb.: force 45.0% Step Time Lambda 2054000 41080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42567e+03 6.83981e+03 1.15011e+01 3.11251e+00 -5.77526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82736e+04 -1.21870e+04 -7.79331e+04 2.07331e+04 -5.72000e+04 Temperature Pressure (bar) Constr. rmsd 3.19836e+02 3.10536e+01 1.99937e-04 DD step 2054999 load imb.: force 35.0% Step Time Lambda 2055000 41100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72126e+03 6.86649e+03 1.57423e+01 1.28519e+00 -5.82189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81204e+04 -1.20857e+04 -7.78202e+04 2.09216e+04 -5.68986e+04 Temperature Pressure (bar) Constr. rmsd 3.22745e+02 -2.83569e+01 1.82513e-04 DD step 2055999 load imb.: force 35.7% Step Time Lambda 2056000 41120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29125e+03 7.06572e+03 1.40761e+01 3.97206e+00 -5.79430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86390e+04 -1.21480e+04 -7.83549e+04 2.04296e+04 -5.79254e+04 Temperature Pressure (bar) Constr. rmsd 3.15154e+02 4.13438e-01 1.87676e-04 DD step 2056999 load imb.: force 42.8% Step Time Lambda 2057000 41140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54067e+03 6.85949e+03 1.70683e+01 4.87632e+00 -5.79409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79840e+04 -1.21184e+04 -7.76212e+04 2.06055e+04 -5.70156e+04 Temperature Pressure (bar) Constr. rmsd 3.17868e+02 -7.41676e+01 1.79499e-04 DD step 2057999 load imb.: force 38.6% Step Time Lambda 2058000 41160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34395e+03 7.08920e+03 1.79576e+01 3.94428e+00 -5.78882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78942e+04 -1.20873e+04 -7.74147e+04 2.11064e+04 -5.63083e+04 Temperature Pressure (bar) Constr. rmsd 3.25595e+02 1.60159e+01 1.85784e-04 DD step 2058999 load imb.: force 48.6% Step Time Lambda 2059000 41180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52753e+03 6.95665e+03 1.79714e+01 1.90420e+00 -5.76833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89611e+04 -1.21557e+04 -7.82960e+04 2.11344e+04 -5.71616e+04 Temperature Pressure (bar) Constr. rmsd 3.26027e+02 5.90228e+01 2.04739e-04 DD step 2059999 load imb.: force 36.2% Step Time Lambda 2060000 41200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60810e+03 6.77274e+03 1.40014e+01 7.75801e-01 -5.76721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79189e+04 -1.20572e+04 -7.72527e+04 2.06139e+04 -5.66388e+04 Temperature Pressure (bar) Constr. rmsd 3.17998e+02 -3.51954e+01 1.78581e-04 DD step 2060999 load imb.: force 44.6% Step Time Lambda 2061000 41220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37832e+03 6.82490e+03 1.21740e+01 4.53057e+00 -5.80065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79223e+04 -1.18970e+04 -7.76059e+04 2.06546e+04 -5.69512e+04 Temperature Pressure (bar) Constr. rmsd 3.18626e+02 2.66551e+00 1.87945e-04 DD step 2061999 load imb.: force 36.8% Step Time Lambda 2062000 41240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28123e+03 6.97963e+03 1.58072e+01 1.50251e+00 -5.81230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85251e+04 -1.19670e+04 -7.83369e+04 2.09272e+04 -5.74097e+04 Temperature Pressure (bar) Constr. rmsd 3.22831e+02 -4.17373e+01 2.08175e-04 DD step 2062999 load imb.: force 39.7% Step Time Lambda 2063000 41260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47736e+03 6.96655e+03 1.91892e+01 1.17714e+00 -5.82062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82955e+04 -1.20753e+04 -7.81128e+04 2.05793e+04 -5.75334e+04 Temperature Pressure (bar) Constr. rmsd 3.17465e+02 7.14851e+01 1.85122e-04 DD step 2063999 load imb.: force 40.9% Step Time Lambda 2064000 41280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44780e+03 7.01148e+03 1.88419e+01 5.33574e+00 -5.81387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83906e+04 -1.21288e+04 -7.81746e+04 2.08751e+04 -5.72995e+04 Temperature Pressure (bar) Constr. rmsd 3.22028e+02 4.41809e+00 1.93981e-04 DD step 2064999 load imb.: force 35.9% Step Time Lambda 2065000 41300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47390e+03 6.87373e+03 1.61130e+01 2.36788e+00 -5.76360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79954e+04 -1.19777e+04 -7.72430e+04 2.07011e+04 -5.65419e+04 Temperature Pressure (bar) Constr. rmsd 3.19343e+02 5.24280e+01 1.89016e-04 DD step 2065999 load imb.: force 39.9% Step Time Lambda 2066000 41320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58029e+03 6.96357e+03 1.10310e+01 2.07238e+00 -5.80581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81971e+04 -1.21504e+04 -7.78486e+04 2.04802e+04 -5.73684e+04 Temperature Pressure (bar) Constr. rmsd 3.15935e+02 -1.18671e+02 2.05831e-04 DD step 2066999 load imb.: force 41.8% Step Time Lambda 2067000 41340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45589e+03 7.09100e+03 1.29706e+01 1.39741e+00 -5.84017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83019e+04 -1.20936e+04 -7.82359e+04 2.06388e+04 -5.75970e+04 Temperature Pressure (bar) Constr. rmsd 3.18382e+02 -1.82801e+01 1.87592e-04 DD step 2067999 load imb.: force 41.3% Step Time Lambda 2068000 41360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35963e+03 6.89743e+03 2.35159e+01 6.12564e+00 -5.82700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80538e+04 -1.20125e+04 -7.80495e+04 2.02864e+04 -5.77631e+04 Temperature Pressure (bar) Constr. rmsd 3.12945e+02 -1.01390e+02 1.93156e-04 DD step 2068999 load imb.: force 41.0% Step Time Lambda 2069000 41380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42911e+03 7.22367e+03 2.01245e+01 4.70204e+00 -5.73999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84256e+04 -1.21310e+04 -7.72789e+04 2.07124e+04 -5.65664e+04 Temperature Pressure (bar) Constr. rmsd 3.19518e+02 -3.46434e+01 1.90343e-04 DD step 2069999 load imb.: force 39.5% Step Time Lambda 2070000 41400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23036e+03 6.95751e+03 1.81974e+01 1.85542e+00 -5.78460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80227e+04 -1.19427e+04 -7.76035e+04 2.05602e+04 -5.70433e+04 Temperature Pressure (bar) Constr. rmsd 3.17169e+02 -5.08010e+01 2.03478e-04 DD step 2070999 load imb.: force 39.1% Step Time Lambda 2071000 41420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36382e+03 7.07896e+03 1.27043e+01 3.43155e+00 -5.78791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80817e+04 -1.21059e+04 -7.76079e+04 2.05212e+04 -5.70867e+04 Temperature Pressure (bar) Constr. rmsd 3.16567e+02 4.22489e+01 1.99730e-04 DD step 2071999 load imb.: force 42.5% Step Time Lambda 2072000 41440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53285e+03 6.99057e+03 1.87130e+01 4.38509e+00 -5.79618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84286e+04 -1.21481e+04 -7.79921e+04 2.08512e+04 -5.71409e+04 Temperature Pressure (bar) Constr. rmsd 3.21658e+02 -1.66848e+01 2.03512e-04 DD step 2072999 load imb.: force 37.7% Step Time Lambda 2073000 41460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35781e+03 6.84604e+03 1.33725e+01 9.09460e-01 -5.80822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81986e+04 -1.20328e+04 -7.80954e+04 2.07688e+04 -5.73266e+04 Temperature Pressure (bar) Constr. rmsd 3.20387e+02 -1.64371e+00 1.88199e-04 DD step 2073999 load imb.: force 41.7% Step Time Lambda 2074000 41480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44035e+03 6.89958e+03 2.38481e+01 6.92356e+00 -5.80066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83896e+04 -1.21055e+04 -7.81310e+04 2.05126e+04 -5.76185e+04 Temperature Pressure (bar) Constr. rmsd 3.16434e+02 1.21208e+02 2.00925e-04 DD step 2074999 load imb.: force 39.0% Step Time Lambda 2075000 41500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14732e+03 6.79084e+03 1.80321e+01 5.82389e+00 -5.77463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81391e+04 -1.20440e+04 -7.79674e+04 2.07152e+04 -5.72522e+04 Temperature Pressure (bar) Constr. rmsd 3.19560e+02 -5.83501e+01 1.83208e-04 DD step 2075999 load imb.: force 40.5% Step Time Lambda 2076000 41520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33188e+03 6.92947e+03 2.95752e+01 2.91509e+00 -5.80862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86410e+04 -1.20921e+04 -7.85254e+04 2.13036e+04 -5.72218e+04 Temperature Pressure (bar) Constr. rmsd 3.28637e+02 -5.05013e+01 1.94520e-04 DD step 2076999 load imb.: force 37.9% Step Time Lambda 2077000 41540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48051e+03 6.95950e+03 1.42483e+01 3.51280e+00 -5.73921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81352e+04 -1.21447e+04 -7.72142e+04 2.04342e+04 -5.67801e+04 Temperature Pressure (bar) Constr. rmsd 3.15225e+02 1.24231e+02 1.89233e-04 DD step 2077999 load imb.: force 39.7% Step Time Lambda 2078000 41560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56307e+03 6.97769e+03 1.90401e+01 3.04322e+00 -5.82262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83496e+04 -1.20844e+04 -7.80974e+04 2.10217e+04 -5.70756e+04 Temperature Pressure (bar) Constr. rmsd 3.24289e+02 5.56556e+01 2.08130e-04 DD step 2078999 load imb.: force 35.5% Step Time Lambda 2079000 41580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33464e+03 6.91696e+03 1.48166e+01 2.11828e+00 -5.78420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80853e+04 -1.20449e+04 -7.77037e+04 2.06082e+04 -5.70955e+04 Temperature Pressure (bar) Constr. rmsd 3.17910e+02 3.13807e+01 2.08850e-04 DD step 2079999 load imb.: force 39.2% Step Time Lambda 2080000 41600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47171e+03 6.86978e+03 1.97211e+01 4.83985e-01 -5.82137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82316e+04 -1.20645e+04 -7.81481e+04 2.10715e+04 -5.70766e+04 Temperature Pressure (bar) Constr. rmsd 3.25056e+02 6.89340e+01 2.09245e-04 DD step 2080999 load imb.: force 40.2% Step Time Lambda 2081000 41620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54317e+03 7.00222e+03 2.62185e+01 1.76126e+00 -5.78409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82221e+04 -1.21466e+04 -7.76362e+04 2.04942e+04 -5.71420e+04 Temperature Pressure (bar) Constr. rmsd 3.16152e+02 -9.79564e+00 1.90696e-04 DD step 2081999 load imb.: force 40.8% Step Time Lambda 2082000 41640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36605e+03 7.00086e+03 1.91787e+01 1.37733e+00 -5.78473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82016e+04 -1.20778e+04 -7.77392e+04 2.10743e+04 -5.66649e+04 Temperature Pressure (bar) Constr. rmsd 3.25100e+02 2.40725e+01 1.98282e-04 DD step 2082999 load imb.: force 40.4% Step Time Lambda 2083000 41660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53686e+03 6.97295e+03 1.14090e+01 3.97943e+00 -5.79584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89755e+04 -1.21910e+04 -7.85997e+04 2.05849e+04 -5.80147e+04 Temperature Pressure (bar) Constr. rmsd 3.17551e+02 7.79033e+01 1.95810e-04 DD step 2083999 load imb.: force 36.9% Step Time Lambda 2084000 41680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51255e+03 7.10517e+03 9.56358e+00 9.04558e+00 -5.81894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83596e+04 -1.22406e+04 -7.81532e+04 2.07849e+04 -5.73683e+04 Temperature Pressure (bar) Constr. rmsd 3.20636e+02 9.18548e+01 1.87190e-04 DD step 2084999 load imb.: force 42.5% Step Time Lambda 2085000 41700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28852e+03 6.90664e+03 1.74774e+01 2.93706e+00 -5.81568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83232e+04 -1.19583e+04 -7.82228e+04 2.08286e+04 -5.73941e+04 Temperature Pressure (bar) Constr. rmsd 3.21310e+02 -4.55956e+01 2.01387e-04 DD step 2085999 load imb.: force 40.3% Step Time Lambda 2086000 41720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49763e+03 6.84993e+03 1.29801e+01 4.60132e+00 -5.81497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78821e+04 -1.19693e+04 -7.76359e+04 2.11770e+04 -5.64589e+04 Temperature Pressure (bar) Constr. rmsd 3.26685e+02 7.16021e+01 1.91599e-04 DD step 2086999 load imb.: force 40.1% Step Time Lambda 2087000 41740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50120e+03 7.11760e+03 2.13686e+01 2.53467e-01 -5.79941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81576e+04 -1.21020e+04 -7.76133e+04 2.08054e+04 -5.68079e+04 Temperature Pressure (bar) Constr. rmsd 3.20952e+02 -4.58581e+01 1.89723e-04 DD step 2087999 load imb.: force 45.3% Step Time Lambda 2088000 41760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44124e+03 7.08780e+03 1.31430e+01 1.14177e+00 -5.80759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85784e+04 -1.21282e+04 -7.82392e+04 2.08824e+04 -5.73567e+04 Temperature Pressure (bar) Constr. rmsd 3.22140e+02 -9.62639e+01 1.98039e-04 DD step 2088999 load imb.: force 35.4% Step Time Lambda 2089000 41780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41869e+03 7.02399e+03 1.54603e+01 2.38286e+00 -5.75754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85819e+04 -1.20725e+04 -7.77693e+04 2.09808e+04 -5.67885e+04 Temperature Pressure (bar) Constr. rmsd 3.23657e+02 4.42084e+01 1.99858e-04 DD step 2089999 load imb.: force 38.8% Step Time Lambda 2090000 41800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52465e+03 7.08884e+03 1.38495e+01 3.68625e-01 -5.77919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83106e+04 -1.21907e+04 -7.76655e+04 2.06435e+04 -5.70221e+04 Temperature Pressure (bar) Constr. rmsd 3.18454e+02 -9.25682e+01 1.91842e-04 DD step 2090999 load imb.: force 40.6% Step Time Lambda 2091000 41820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31341e+03 6.97451e+03 2.33915e+01 8.13026e+00 -5.75855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80561e+04 -1.19093e+04 -7.72315e+04 2.05385e+04 -5.66930e+04 Temperature Pressure (bar) Constr. rmsd 3.16834e+02 6.08165e+01 1.85595e-04 DD step 2091999 load imb.: force 40.8% Step Time Lambda 2092000 41840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31188e+03 6.99495e+03 1.76267e+01 1.34778e+00 -5.77616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85804e+04 -1.21550e+04 -7.81712e+04 2.06189e+04 -5.75524e+04 Temperature Pressure (bar) Constr. rmsd 3.18074e+02 -8.96613e+01 2.01632e-04 DD step 2092999 load imb.: force 38.6% Step Time Lambda 2093000 41860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36525e+03 7.11374e+03 2.38898e+01 1.08289e+00 -5.80163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85040e+04 -1.21200e+04 -7.81363e+04 2.05564e+04 -5.75799e+04 Temperature Pressure (bar) Constr. rmsd 3.17111e+02 6.98546e+01 2.09301e-04 DD step 2093999 load imb.: force 42.5% Step Time Lambda 2094000 41880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28640e+03 6.77779e+03 1.18183e+01 4.24219e+00 -5.78354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83100e+04 -1.20733e+04 -7.81384e+04 2.05283e+04 -5.76102e+04 Temperature Pressure (bar) Constr. rmsd 3.16676e+02 9.89904e+01 2.07677e-04 DD step 2094999 load imb.: force 39.2% Step Time Lambda 2095000 41900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46663e+03 6.86815e+03 7.77526e+00 3.78870e+00 -5.81953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81589e+04 -1.20563e+04 -7.80642e+04 2.07945e+04 -5.72697e+04 Temperature Pressure (bar) Constr. rmsd 3.20783e+02 2.93215e+01 1.87503e-04 DD step 2095999 load imb.: force 37.5% Step Time Lambda 2096000 41920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45365e+03 6.81716e+03 2.68721e+01 2.80490e+00 -5.82568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82174e+04 -1.18600e+04 -7.80337e+04 2.06917e+04 -5.73420e+04 Temperature Pressure (bar) Constr. rmsd 3.19198e+02 1.65034e+01 1.77252e-04 DD step 2096999 load imb.: force 39.1% Step Time Lambda 2097000 41940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57481e+03 6.88790e+03 2.09126e+01 3.37991e+00 -5.77337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80020e+04 -1.20783e+04 -7.73271e+04 2.06428e+04 -5.66843e+04 Temperature Pressure (bar) Constr. rmsd 3.18444e+02 1.06798e+01 1.81721e-04 DD step 2097999 load imb.: force 35.7% Step Time Lambda 2098000 41960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34982e+03 6.93127e+03 1.19286e+01 3.20980e+00 -5.79497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81705e+04 -1.20333e+04 -7.78572e+04 2.09031e+04 -5.69541e+04 Temperature Pressure (bar) Constr. rmsd 3.22459e+02 2.51353e+01 2.05947e-04 DD step 2098999 load imb.: force 38.4% Step Time Lambda 2099000 41980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60565e+03 7.18094e+03 1.79695e+01 5.46616e+00 -5.84070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83081e+04 -1.22674e+04 -7.81724e+04 2.09050e+04 -5.72674e+04 Temperature Pressure (bar) Constr. rmsd 3.22488e+02 -7.42731e+01 2.13877e-04 DD step 2099999 load imb.: force 46.5% Step Time Lambda 2100000 42000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38206e+03 6.75848e+03 1.29257e+01 7.21169e-01 -5.81626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78319e+04 -1.20000e+04 -7.78404e+04 2.10092e+04 -5.68312e+04 Temperature Pressure (bar) Constr. rmsd 3.24095e+02 -5.41486e+01 1.97770e-04 DD step 2100999 load imb.: force 40.1% Step Time Lambda 2101000 42020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42821e+03 6.87321e+03 2.54599e+01 2.50360e+00 -5.81284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79375e+04 -1.18674e+04 -7.76039e+04 2.08700e+04 -5.67339e+04 Temperature Pressure (bar) Constr. rmsd 3.21948e+02 7.60624e+01 1.92729e-04 DD step 2101999 load imb.: force 37.1% Step Time Lambda 2102000 42040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51350e+03 6.77986e+03 2.15922e+01 9.41875e-01 -5.76466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82059e+04 -1.21439e+04 -7.76805e+04 2.08058e+04 -5.68747e+04 Temperature Pressure (bar) Constr. rmsd 3.20959e+02 9.63416e+01 1.71073e-04 DD step 2102999 load imb.: force 46.5% Step Time Lambda 2103000 42060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39588e+03 7.10494e+03 1.89864e+01 4.12260e+00 -5.78209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86480e+04 -1.21607e+04 -7.81057e+04 2.10138e+04 -5.70919e+04 Temperature Pressure (bar) Constr. rmsd 3.24167e+02 6.86304e+00 1.97783e-04 DD step 2103999 load imb.: force 37.9% Step Time Lambda 2104000 42080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59570e+03 6.93918e+03 1.52105e+01 1.63458e+00 -5.79020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80461e+04 -1.20706e+04 -7.74671e+04 2.05856e+04 -5.68815e+04 Temperature Pressure (bar) Constr. rmsd 3.17561e+02 -9.60640e+01 1.88847e-04 DD step 2104999 load imb.: force 42.8% Step Time Lambda 2105000 42100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52382e+03 7.07188e+03 2.42355e+01 2.47613e+00 -5.79700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82057e+04 -1.20436e+04 -7.75968e+04 2.08975e+04 -5.66993e+04 Temperature Pressure (bar) Constr. rmsd 3.22372e+02 -3.14259e+01 2.08379e-04 DD step 2105999 load imb.: force 37.7% Step Time Lambda 2106000 42120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38887e+03 6.98134e+03 2.58524e+01 2.56783e+00 -5.78961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79303e+04 -1.21201e+04 -7.75479e+04 2.10108e+04 -5.65370e+04 Temperature Pressure (bar) Constr. rmsd 3.24121e+02 -9.74763e+01 1.96209e-04 DD step 2106999 load imb.: force 40.8% Step Time Lambda 2107000 42140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41665e+03 7.09835e+03 1.75892e+01 3.41468e+00 -5.83156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83388e+04 -1.20094e+04 -7.81278e+04 2.09318e+04 -5.71960e+04 Temperature Pressure (bar) Constr. rmsd 3.22902e+02 -3.60612e+00 1.84537e-04 DD step 2107999 load imb.: force 34.6% Step Time Lambda 2108000 42160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49664e+03 6.91967e+03 1.40766e+01 3.11933e+00 -5.86054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80882e+04 -1.20260e+04 -7.82860e+04 2.08642e+04 -5.74218e+04 Temperature Pressure (bar) Constr. rmsd 3.21860e+02 2.17959e+01 2.01764e-04 DD step 2108999 load imb.: force 39.5% Step Time Lambda 2109000 42180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32177e+03 6.84542e+03 2.57425e+01 1.05049e+00 -5.84315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82030e+04 -1.19285e+04 -7.83690e+04 2.07827e+04 -5.75863e+04 Temperature Pressure (bar) Constr. rmsd 3.20601e+02 6.48726e+01 1.99890e-04 DD step 2109999 load imb.: force 38.1% Step Time Lambda 2110000 42200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58372e+03 7.08532e+03 2.48410e+01 1.95297e+00 -5.78146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84004e+04 -1.23094e+04 -7.78285e+04 2.14098e+04 -5.64187e+04 Temperature Pressure (bar) Constr. rmsd 3.30276e+02 -4.88868e+01 2.07513e-04 DD step 2110999 load imb.: force 40.8% Step Time Lambda 2111000 42220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29402e+03 6.95843e+03 2.62342e+01 2.57454e+00 -5.79948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81017e+04 -1.19534e+04 -7.77686e+04 2.04503e+04 -5.73183e+04 Temperature Pressure (bar) Constr. rmsd 3.15474e+02 -1.31908e+02 1.83075e-04 DD step 2111999 load imb.: force 40.7% Step Time Lambda 2112000 42240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52809e+03 7.16601e+03 2.06092e+01 3.93057e+00 -5.84175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87196e+04 -1.23152e+04 -7.87337e+04 2.09162e+04 -5.78175e+04 Temperature Pressure (bar) Constr. rmsd 3.22661e+02 1.09518e+02 2.15623e-04 DD step 2112999 load imb.: force 39.5% Step Time Lambda 2113000 42260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19151e+03 6.96910e+03 1.63798e+01 2.68772e+00 -5.74629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83047e+04 -1.20738e+04 -7.76617e+04 2.06806e+04 -5.69811e+04 Temperature Pressure (bar) Constr. rmsd 3.19027e+02 2.85210e+00 1.89014e-04 DD step 2113999 load imb.: force 41.0% Step Time Lambda 2114000 42280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47399e+03 6.82641e+03 1.31168e+01 1.27993e+00 -5.79544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80950e+04 -1.20534e+04 -7.77880e+04 2.09215e+04 -5.68665e+04 Temperature Pressure (bar) Constr. rmsd 3.22743e+02 7.63207e+01 1.92610e-04 DD step 2114999 load imb.: force 43.3% Step Time Lambda 2115000 42300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39652e+03 6.98736e+03 1.86350e+01 2.79286e+00 -5.77790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79221e+04 -1.19137e+04 -7.72094e+04 2.08252e+04 -5.63842e+04 Temperature Pressure (bar) Constr. rmsd 3.21258e+02 -4.38605e+01 1.95694e-04 DD step 2115999 load imb.: force 39.1% Step Time Lambda 2116000 42320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47367e+03 6.91449e+03 1.00940e+01 2.43471e+00 -5.75195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82266e+04 -1.20587e+04 -7.74041e+04 2.11319e+04 -5.62721e+04 Temperature Pressure (bar) Constr. rmsd 3.25989e+02 1.79289e+01 2.14843e-04 DD step 2116999 load imb.: force 39.1% Step Time Lambda 2117000 42340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56380e+03 7.00823e+03 1.45105e+01 7.17392e+00 -5.80559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84201e+04 -1.22841e+04 -7.81664e+04 2.07215e+04 -5.74448e+04 Temperature Pressure (bar) Constr. rmsd 3.19658e+02 1.85877e+01 1.86799e-04 DD step 2117999 load imb.: force 40.5% Step Time Lambda 2118000 42360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34791e+03 6.81732e+03 1.97108e+01 4.89054e-01 -5.81106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84339e+04 -1.20735e+04 -7.84325e+04 2.03774e+04 -5.80551e+04 Temperature Pressure (bar) Constr. rmsd 3.14349e+02 -2.00927e+01 1.99847e-04 DD step 2118999 load imb.: force 40.2% Step Time Lambda 2119000 42380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55107e+03 6.96160e+03 1.28305e+01 6.71582e+00 -5.82648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84587e+04 -1.21775e+04 -7.83688e+04 2.03798e+04 -5.79890e+04 Temperature Pressure (bar) Constr. rmsd 3.14386e+02 1.11218e+01 1.95239e-04 DD step 2119999 load imb.: force 41.7% Step Time Lambda 2120000 42400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19074e+03 6.87656e+03 1.81973e+01 2.26064e+00 -5.87224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80944e+04 -1.20185e+04 -7.87475e+04 2.08400e+04 -5.79075e+04 Temperature Pressure (bar) Constr. rmsd 3.21485e+02 -6.14762e+01 1.96402e-04 DD step 2120999 load imb.: force 36.0% Step Time Lambda 2121000 42420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35943e+03 7.04689e+03 3.81690e+01 9.22366e-01 -5.83370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80894e+04 -1.21777e+04 -7.81587e+04 2.05626e+04 -5.75961e+04 Temperature Pressure (bar) Constr. rmsd 3.17207e+02 -3.03734e+01 1.99196e-04 DD step 2121999 load imb.: force 38.3% Step Time Lambda 2122000 42440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41864e+03 6.95023e+03 1.66916e+01 1.27488e+00 -5.79152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83129e+04 -1.20176e+04 -7.78589e+04 2.02115e+04 -5.76474e+04 Temperature Pressure (bar) Constr. rmsd 3.11790e+02 -6.80402e+01 1.86786e-04 DD step 2122999 load imb.: force 38.2% Step Time Lambda 2123000 42460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29728e+03 6.99646e+03 1.47935e+01 2.08396e+00 -5.80789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87550e+04 -1.21216e+04 -7.86449e+04 2.06553e+04 -5.79896e+04 Temperature Pressure (bar) Constr. rmsd 3.18636e+02 2.82580e+01 1.99201e-04 DD step 2123999 load imb.: force 39.1% Step Time Lambda 2124000 42480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45564e+03 6.78059e+03 1.81692e+01 1.04261e+00 -5.81588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82875e+04 -1.19916e+04 -7.81824e+04 2.06710e+04 -5.75114e+04 Temperature Pressure (bar) Constr. rmsd 3.18878e+02 2.64272e+01 1.84764e-04 DD step 2124999 load imb.: force 40.1% Step Time Lambda 2125000 42500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46053e+03 7.01378e+03 8.21913e+00 4.81700e+00 -5.72833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88291e+04 -1.21086e+04 -7.77336e+04 2.09361e+04 -5.67975e+04 Temperature Pressure (bar) Constr. rmsd 3.22968e+02 1.24134e+01 1.92881e-04 DD step 2125999 load imb.: force 44.8% Step Time Lambda 2126000 42520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39961e+03 6.82884e+03 1.20064e+01 1.98900e+00 -5.79901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78214e+04 -1.20127e+04 -7.75817e+04 2.10225e+04 -5.65592e+04 Temperature Pressure (bar) Constr. rmsd 3.24301e+02 -2.88010e+01 2.11859e-04 DD step 2126999 load imb.: force 41.1% Step Time Lambda 2127000 42540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25153e+03 6.88374e+03 6.35248e+00 1.12863e+00 -5.83554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80394e+04 -1.20689e+04 -7.83209e+04 2.03882e+04 -5.79327e+04 Temperature Pressure (bar) Constr. rmsd 3.14516e+02 -1.57158e+02 1.86392e-04 DD step 2127999 load imb.: force 36.4% Step Time Lambda 2128000 42560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53530e+03 6.84214e+03 2.40081e+01 1.29420e+00 -5.83001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80378e+04 -1.21043e+04 -7.80394e+04 2.06502e+04 -5.73892e+04 Temperature Pressure (bar) Constr. rmsd 3.18557e+02 1.68996e+01 1.89879e-04 DD step 2128999 load imb.: force 40.4% Step Time Lambda 2129000 42580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47088e+03 6.81783e+03 2.10773e+01 3.49196e+00 -5.78337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79464e+04 -1.20079e+04 -7.74747e+04 2.08421e+04 -5.66326e+04 Temperature Pressure (bar) Constr. rmsd 3.21519e+02 3.88586e+01 2.03149e-04 DD step 2129999 load imb.: force 41.7% Step Time Lambda 2130000 42600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31288e+03 6.59772e+03 2.12202e+01 3.78064e+00 -5.78868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80624e+04 -1.19391e+04 -7.79528e+04 2.16200e+04 -5.63328e+04 Temperature Pressure (bar) Constr. rmsd 3.33518e+02 8.11988e+01 2.00868e-04 DD step 2130999 load imb.: force 40.4% Step Time Lambda 2131000 42620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35962e+03 6.83202e+03 1.81354e+01 2.47930e+00 -5.79952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80430e+04 -1.20367e+04 -7.78627e+04 2.04230e+04 -5.74397e+04 Temperature Pressure (bar) Constr. rmsd 3.15053e+02 -5.13908e+01 1.79321e-04 DD step 2131999 load imb.: force 41.2% Step Time Lambda 2132000 42640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42791e+03 7.07457e+03 8.40331e+00 5.15265e+00 -5.73798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80948e+04 -1.20236e+04 -7.69822e+04 2.08638e+04 -5.61183e+04 Temperature Pressure (bar) Constr. rmsd 3.21853e+02 1.63934e+01 1.89242e-04 DD step 2132999 load imb.: force 40.3% Step Time Lambda 2133000 42660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11087e+03 6.93745e+03 1.45418e+01 3.23492e+00 -5.71216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82501e+04 -1.19435e+04 -7.72492e+04 2.09277e+04 -5.63215e+04 Temperature Pressure (bar) Constr. rmsd 3.22838e+02 6.80322e+01 1.91626e-04 DD step 2133999 load imb.: force 47.8% Step Time Lambda 2134000 42680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38400e+03 7.05804e+03 7.75101e+00 2.61962e+00 -5.77767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82426e+04 -1.19364e+04 -7.75032e+04 2.05776e+04 -5.69256e+04 Temperature Pressure (bar) Constr. rmsd 3.17438e+02 8.42658e+01 1.81331e-04 DD step 2134999 load imb.: force 41.6% Step Time Lambda 2135000 42700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54549e+03 6.96601e+03 2.28568e+01 5.18040e+00 -5.80742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84544e+04 -1.21948e+04 -7.81838e+04 2.06207e+04 -5.75631e+04 Temperature Pressure (bar) Constr. rmsd 3.18103e+02 -1.14724e+01 1.76622e-04 DD step 2135999 load imb.: force 34.7% Step Time Lambda 2136000 42720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41486e+03 7.13853e+03 1.08949e+01 5.77138e+00 -5.83261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81889e+04 -1.21352e+04 -7.80801e+04 2.05535e+04 -5.75265e+04 Temperature Pressure (bar) Constr. rmsd 3.17066e+02 2.44058e+01 1.93791e-04 DD step 2136999 load imb.: force 37.3% Step Time Lambda 2137000 42740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33467e+03 6.84724e+03 9.66744e+00 5.41521e+00 -5.79685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82595e+04 -1.20444e+04 -7.80754e+04 2.10101e+04 -5.70653e+04 Temperature Pressure (bar) Constr. rmsd 3.24110e+02 5.70790e+01 2.15811e-04 DD step 2137999 load imb.: force 35.1% Step Time Lambda 2138000 42760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26896e+03 7.02730e+03 1.36797e+01 1.82182e+00 -5.78388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81503e+04 -1.21483e+04 -7.78257e+04 2.07869e+04 -5.70387e+04 Temperature Pressure (bar) Constr. rmsd 3.20667e+02 -1.51426e+00 1.84379e-04 DD step 2138999 load imb.: force 41.3% Step Time Lambda 2139000 42780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64730e+03 6.91781e+03 4.02577e+01 5.91895e+00 -5.83430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76409e+04 -1.21865e+04 -7.75591e+04 2.09844e+04 -5.65748e+04 Temperature Pressure (bar) Constr. rmsd 3.23712e+02 -1.33698e+01 1.96098e-04 DD step 2139999 load imb.: force 38.8% Step Time Lambda 2140000 42800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43816e+03 6.90193e+03 1.42608e+01 2.10987e+00 -5.77130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84375e+04 -1.20617e+04 -7.78558e+04 2.01802e+04 -5.76756e+04 Temperature Pressure (bar) Constr. rmsd 3.11307e+02 -3.81339e+01 1.87608e-04 DD step 2140999 load imb.: force 39.4% Step Time Lambda 2141000 42820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44939e+03 6.75002e+03 9.94090e+00 1.74019e+00 -5.78904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73352e+04 -1.20327e+04 -7.70472e+04 2.09710e+04 -5.60762e+04 Temperature Pressure (bar) Constr. rmsd 3.23506e+02 -9.74651e+01 1.90914e-04 DD step 2141999 load imb.: force 40.2% Step Time Lambda 2142000 42840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27051e+03 6.68500e+03 1.05579e+01 3.59996e+00 -5.80723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77348e+04 -1.19488e+04 -7.77863e+04 2.06630e+04 -5.71232e+04 Temperature Pressure (bar) Constr. rmsd 3.18755e+02 -3.01369e-01 1.89794e-04 DD step 2142999 load imb.: force 38.0% Step Time Lambda 2143000 42860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33241e+03 6.87279e+03 3.36424e+01 2.58328e+00 -5.74738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85338e+04 -1.20293e+04 -7.77955e+04 2.04879e+04 -5.73076e+04 Temperature Pressure (bar) Constr. rmsd 3.16054e+02 3.31614e+00 1.94130e-04 DD step 2143999 load imb.: force 35.8% Step Time Lambda 2144000 42880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45611e+03 6.75255e+03 1.37593e+01 1.97026e+00 -5.87762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78537e+04 -1.20383e+04 -7.84439e+04 2.08381e+04 -5.76057e+04 Temperature Pressure (bar) Constr. rmsd 3.21457e+02 3.32319e+01 1.94175e-04 DD step 2144999 load imb.: force 38.5% Step Time Lambda 2145000 42900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38043e+03 6.85063e+03 1.03189e+01 1.46888e+00 -5.80937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78879e+04 -1.20074e+04 -7.77461e+04 2.06316e+04 -5.71144e+04 Temperature Pressure (bar) Constr. rmsd 3.18271e+02 -1.00354e+02 1.94879e-04 DD step 2145999 load imb.: force 42.3% Step Time Lambda 2146000 42920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49607e+03 7.08154e+03 2.01175e+01 5.12951e+00 -5.78888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86759e+04 -1.21924e+04 -7.81543e+04 2.09332e+04 -5.72211e+04 Temperature Pressure (bar) Constr. rmsd 3.22923e+02 9.68599e+01 1.96807e-04 DD step 2146999 load imb.: force 38.9% Step Time Lambda 2147000 42940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49554e+03 6.86687e+03 1.41448e+01 3.96265e+00 -5.75885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83846e+04 -1.20261e+04 -7.76187e+04 2.07019e+04 -5.69168e+04 Temperature Pressure (bar) Constr. rmsd 3.19355e+02 5.16306e+01 1.88398e-04 DD step 2147999 load imb.: force 43.3% Step Time Lambda 2148000 42960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27852e+03 6.93281e+03 1.47294e+01 2.00710e+00 -5.76932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83139e+04 -1.20955e+04 -7.78746e+04 2.10157e+04 -5.68589e+04 Temperature Pressure (bar) Constr. rmsd 3.24196e+02 3.99741e+01 2.15044e-04 DD step 2148999 load imb.: force 46.7% Step Time Lambda 2149000 42980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42339e+03 6.83921e+03 2.13246e+01 2.38938e+00 -5.80912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81270e+04 -1.20493e+04 -7.79812e+04 2.06202e+04 -5.73610e+04 Temperature Pressure (bar) Constr. rmsd 3.18095e+02 -1.12215e+02 1.73892e-04 DD step 2149999 load imb.: force 37.3% Step Time Lambda 2150000 43000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04807e+03 6.94069e+03 2.68807e+01 1.94243e+00 -5.79756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84063e+04 -1.20197e+04 -7.83841e+04 2.08704e+04 -5.75137e+04 Temperature Pressure (bar) Constr. rmsd 3.21955e+02 9.59250e+01 1.83618e-04 DD step 2150999 load imb.: force 35.5% Step Time Lambda 2151000 43020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49762e+03 6.85549e+03 1.52806e+01 2.77347e+00 -5.81900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78516e+04 -1.19775e+04 -7.76479e+04 2.07391e+04 -5.69088e+04 Temperature Pressure (bar) Constr. rmsd 3.19928e+02 -4.85826e+00 2.03417e-04 DD step 2151999 load imb.: force 38.8% Step Time Lambda 2152000 43040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30978e+03 7.00183e+03 1.82219e+01 1.91452e+00 -5.74870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81934e+04 -1.20737e+04 -7.74223e+04 2.08965e+04 -5.65258e+04 Temperature Pressure (bar) Constr. rmsd 3.22357e+02 3.62194e+01 1.92029e-04 DD step 2152999 load imb.: force 34.9% Step Time Lambda 2153000 43060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49884e+03 7.06677e+03 1.94472e+01 2.73308e+00 -5.81967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81275e+04 -1.19927e+04 -7.77292e+04 2.08174e+04 -5.69118e+04 Temperature Pressure (bar) Constr. rmsd 3.21138e+02 -8.06018e+00 2.05617e-04 DD step 2153999 load imb.: force 39.1% Step Time Lambda 2154000 43080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56016e+03 6.95904e+03 1.60346e+01 1.20523e+00 -5.76130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85706e+04 -1.21698e+04 -7.78169e+04 2.09561e+04 -5.68608e+04 Temperature Pressure (bar) Constr. rmsd 3.23276e+02 8.73473e+01 2.20572e-04 DD step 2154999 load imb.: force 35.1% Step Time Lambda 2155000 43100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46939e+03 7.05929e+03 2.17794e+01 2.72277e+00 -5.78995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82749e+04 -1.20096e+04 -7.76308e+04 2.05513e+04 -5.70796e+04 Temperature Pressure (bar) Constr. rmsd 3.17031e+02 8.17464e+00 1.99394e-04 DD step 2155999 load imb.: force 44.5% Step Time Lambda 2156000 43120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42481e+03 6.98401e+03 2.44914e+01 1.32674e+00 -5.80793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83148e+04 -1.20140e+04 -7.79735e+04 2.09153e+04 -5.70581e+04 Temperature Pressure (bar) Constr. rmsd 3.22648e+02 -4.96717e+01 1.91858e-04 DD step 2156999 load imb.: force 36.5% Step Time Lambda 2157000 43140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31760e+03 7.06993e+03 2.42431e+01 5.48923e+00 -5.81510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81942e+04 -1.20259e+04 -7.79538e+04 2.10774e+04 -5.68764e+04 Temperature Pressure (bar) Constr. rmsd 3.25147e+02 -7.89680e+01 2.06325e-04 DD step 2157999 load imb.: force 43.0% Step Time Lambda 2158000 43160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35657e+03 6.73003e+03 3.44045e+01 1.52453e+00 -5.76494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80158e+04 -1.20035e+04 -7.75461e+04 2.07579e+04 -5.67882e+04 Temperature Pressure (bar) Constr. rmsd 3.20219e+02 2.64118e+01 1.86482e-04 DD step 2158999 load imb.: force 43.9% Step Time Lambda 2159000 43180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32164e+03 6.96885e+03 1.75087e+01 3.14150e+00 -5.78009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82182e+04 -1.21360e+04 -7.78439e+04 2.02409e+04 -5.76031e+04 Temperature Pressure (bar) Constr. rmsd 3.12243e+02 -2.66627e+01 2.03442e-04 DD step 2159999 load imb.: force 44.1% Step Time Lambda 2160000 43200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43802e+03 7.07680e+03 2.59046e+01 3.31600e+00 -5.82053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82723e+04 -1.20824e+04 -7.80159e+04 2.10606e+04 -5.69553e+04 Temperature Pressure (bar) Constr. rmsd 3.24889e+02 -8.13044e+01 2.05491e-04 DD step 2160999 load imb.: force 41.8% Step Time Lambda 2161000 43220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38795e+03 6.99550e+03 1.45494e+01 7.75749e+00 -5.78980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84200e+04 -1.20475e+04 -7.79597e+04 2.04902e+04 -5.74695e+04 Temperature Pressure (bar) Constr. rmsd 3.16090e+02 8.25328e+01 2.04729e-04 DD step 2161999 load imb.: force 37.3% Step Time Lambda 2162000 43240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19015e+03 6.90014e+03 1.49165e+01 8.97056e+00 -5.81022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82855e+04 -1.19050e+04 -7.81785e+04 2.06519e+04 -5.75266e+04 Temperature Pressure (bar) Constr. rmsd 3.18584e+02 5.78416e+01 1.88892e-04 DD step 2162999 load imb.: force 33.1% Step Time Lambda 2163000 43260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30979e+03 6.85755e+03 1.66490e+01 1.10413e+00 -5.81594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78297e+04 -1.19569e+04 -7.77609e+04 2.09046e+04 -5.68564e+04 Temperature Pressure (bar) Constr. rmsd 3.22482e+02 -2.18182e+01 2.13222e-04 DD step 2163999 load imb.: force 36.0% Step Time Lambda 2164000 43280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54421e+03 6.94678e+03 1.54560e+01 1.27678e+00 -5.78076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84521e+04 -1.21501e+04 -7.79020e+04 2.07581e+04 -5.71440e+04 Temperature Pressure (bar) Constr. rmsd 3.20221e+02 2.94630e+01 1.97030e-04 DD step 2164999 load imb.: force 40.0% Step Time Lambda 2165000 43300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18995e+03 6.95272e+03 1.72372e+01 6.52180e-01 -5.77075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79638e+04 -1.19375e+04 -7.74482e+04 2.04766e+04 -5.69716e+04 Temperature Pressure (bar) Constr. rmsd 3.15879e+02 2.80082e+01 1.85649e-04 DD step 2165999 load imb.: force 36.8% Step Time Lambda 2166000 43320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22397e+03 6.94623e+03 6.92615e+00 2.28026e+00 -5.75173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84562e+04 -1.20209e+04 -7.78150e+04 2.05389e+04 -5.72761e+04 Temperature Pressure (bar) Constr. rmsd 3.16841e+02 -4.02580e-01 1.96413e-04 DD step 2166999 load imb.: force 35.7% Step Time Lambda 2167000 43340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28835e+03 6.98588e+03 8.83956e+00 3.85115e+00 -5.81650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84674e+04 -1.21275e+04 -7.84729e+04 2.04540e+04 -5.80189e+04 Temperature Pressure (bar) Constr. rmsd 3.15531e+02 2.64370e+01 1.83953e-04 DD step 2167999 load imb.: force 49.1% Step Time Lambda 2168000 43360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25592e+03 6.83112e+03 6.90276e+00 1.72315e+00 -5.72901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82626e+04 -1.19812e+04 -7.74383e+04 2.12057e+04 -5.62326e+04 Temperature Pressure (bar) Constr. rmsd 3.27127e+02 -2.09500e+00 2.18108e-04 DD step 2168999 load imb.: force 35.6% Step Time Lambda 2169000 43380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33195e+03 6.92535e+03 1.44717e+01 1.45821e+00 -5.77481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79125e+04 -1.21645e+04 -7.75519e+04 2.08451e+04 -5.67068e+04 Temperature Pressure (bar) Constr. rmsd 3.21564e+02 -2.71007e+01 1.92453e-04 DD step 2169999 load imb.: force 36.1% Step Time Lambda 2170000 43400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21428e+03 6.94673e+03 2.52428e+01 1.63055e+00 -5.73749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81762e+04 -1.19838e+04 -7.73470e+04 2.11549e+04 -5.61921e+04 Temperature Pressure (bar) Constr. rmsd 3.26344e+02 8.05322e+01 1.94161e-04 DD step 2170999 load imb.: force 40.0% Step Time Lambda 2171000 43420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37373e+03 6.93564e+03 1.43502e+01 7.46737e-01 -5.79599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85766e+04 -1.21027e+04 -7.83146e+04 2.08361e+04 -5.74785e+04 Temperature Pressure (bar) Constr. rmsd 3.21425e+02 6.51653e+01 2.05683e-04 DD step 2171999 load imb.: force 38.7% Step Time Lambda 2172000 43440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43830e+03 6.94886e+03 2.44591e+01 1.94418e-01 -5.81911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81769e+04 -1.21220e+04 -7.80782e+04 2.06944e+04 -5.73838e+04 Temperature Pressure (bar) Constr. rmsd 3.19239e+02 5.92259e+01 1.95692e-04 DD step 2172999 load imb.: force 42.0% Step Time Lambda 2173000 43460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44048e+03 6.82827e+03 7.34035e+00 1.68800e+00 -5.79311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80944e+04 -1.20977e+04 -7.78455e+04 2.08263e+04 -5.70192e+04 Temperature Pressure (bar) Constr. rmsd 3.21274e+02 -4.58114e+01 1.86568e-04 DD step 2173999 load imb.: force 36.7% Step Time Lambda 2174000 43480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43833e+03 6.89988e+03 1.83045e+01 7.80432e-01 -5.82506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81112e+04 -1.22134e+04 -7.82179e+04 2.07762e+04 -5.74417e+04 Temperature Pressure (bar) Constr. rmsd 3.20501e+02 -5.32718e+01 1.85141e-04 DD step 2174999 load imb.: force 34.6% Step Time Lambda 2175000 43500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57194e+03 7.07386e+03 1.82061e+01 5.06648e+00 -5.82698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83161e+04 -1.21481e+04 -7.80649e+04 2.09612e+04 -5.71037e+04 Temperature Pressure (bar) Constr. rmsd 3.23356e+02 4.29732e+01 2.00741e-04 DD step 2175999 load imb.: force 38.0% Step Time Lambda 2176000 43520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.69134e+03 6.82645e+03 1.45224e+01 9.39652e-01 -5.80672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86547e+04 -1.21206e+04 -7.83093e+04 2.08883e+04 -5.74211e+04 Temperature Pressure (bar) Constr. rmsd 3.22230e+02 4.90114e+01 1.92387e-04 DD step 2176999 load imb.: force 40.3% Step Time Lambda 2177000 43540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41236e+03 7.10379e+03 1.15353e+01 3.81135e+00 -5.78057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85330e+04 -1.21409e+04 -7.79480e+04 2.09411e+04 -5.70069e+04 Temperature Pressure (bar) Constr. rmsd 3.23045e+02 -3.28356e+01 2.06960e-04 DD step 2177999 load imb.: force 38.0% Step Time Lambda 2178000 43560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45654e+03 7.02660e+03 1.24072e+01 1.75857e+00 -5.82441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81788e+04 -1.21969e+04 -7.81225e+04 2.07321e+04 -5.73904e+04 Temperature Pressure (bar) Constr. rmsd 3.19822e+02 -4.74161e+01 2.08208e-04 DD step 2178999 load imb.: force 40.6% Step Time Lambda 2179000 43580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31620e+03 6.78062e+03 2.80393e+01 2.11612e+00 -5.79372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81716e+04 -1.20250e+04 -7.80068e+04 2.07024e+04 -5.73044e+04 Temperature Pressure (bar) Constr. rmsd 3.19362e+02 4.75563e+01 2.01392e-04 DD step 2179999 load imb.: force 36.3% Step Time Lambda 2180000 43600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30860e+03 7.08498e+03 1.60781e+01 1.70861e+00 -5.83633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85524e+04 -1.20969e+04 -7.86012e+04 2.07070e+04 -5.78942e+04 Temperature Pressure (bar) Constr. rmsd 3.19434e+02 1.20928e+02 2.05153e-04 DD step 2180999 load imb.: force 39.1% Step Time Lambda 2181000 43620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10049e+03 6.92574e+03 1.61194e+01 1.40533e+00 -5.76373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81420e+04 -1.19080e+04 -7.76436e+04 2.11776e+04 -5.64661e+04 Temperature Pressure (bar) Constr. rmsd 3.26693e+02 8.80346e-01 2.08389e-04 DD step 2181999 load imb.: force 39.9% Step Time Lambda 2182000 43640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49578e+03 6.83575e+03 1.17688e+01 2.75820e+00 -5.78218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81157e+04 -1.20449e+04 -7.76363e+04 2.10708e+04 -5.65655e+04 Temperature Pressure (bar) Constr. rmsd 3.25046e+02 1.19058e+02 1.90215e-04 DD step 2182999 load imb.: force 40.4% Step Time Lambda 2183000 43660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41850e+03 6.95643e+03 1.21830e+01 3.39848e-01 -5.80902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75588e+04 -1.19213e+04 -7.71829e+04 2.06470e+04 -5.65359e+04 Temperature Pressure (bar) Constr. rmsd 3.18508e+02 -9.32681e+01 1.91556e-04 DD step 2183999 load imb.: force 39.4% Step Time Lambda 2184000 43680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25767e+03 6.91634e+03 1.68862e+01 4.53637e-01 -5.80002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83065e+04 -1.19840e+04 -7.80994e+04 2.09320e+04 -5.71674e+04 Temperature Pressure (bar) Constr. rmsd 3.22905e+02 -1.96424e+01 1.74885e-04 DD step 2184999 load imb.: force 46.8% Step Time Lambda 2185000 43700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41901e+03 6.97778e+03 2.69929e+01 4.10881e+00 -5.77205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81971e+04 -1.22769e+04 -7.77665e+04 2.07589e+04 -5.70076e+04 Temperature Pressure (bar) Constr. rmsd 3.20235e+02 5.38811e+00 1.99503e-04 DD step 2185999 load imb.: force 36.5% Step Time Lambda 2186000 43720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46641e+03 6.81629e+03 1.73759e+01 1.20181e+00 -5.84147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76778e+04 -1.20590e+04 -7.78502e+04 2.03128e+04 -5.75374e+04 Temperature Pressure (bar) Constr. rmsd 3.13353e+02 -3.61116e+01 1.76266e-04 DD step 2186999 load imb.: force 40.8% Step Time Lambda 2187000 43740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15605e+03 6.97681e+03 1.97293e+01 2.28864e+00 -5.80179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79941e+04 -1.19304e+04 -7.77875e+04 2.09143e+04 -5.68732e+04 Temperature Pressure (bar) Constr. rmsd 3.22632e+02 -1.34591e+02 1.94988e-04 DD step 2187999 load imb.: force 38.5% Step Time Lambda 2188000 43760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47698e+03 6.92936e+03 1.84038e+01 1.80391e+00 -5.77460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80286e+04 -1.20752e+04 -7.74233e+04 2.07637e+04 -5.66596e+04 Temperature Pressure (bar) Constr. rmsd 3.20308e+02 4.36022e+01 1.96694e-04 DD step 2188999 load imb.: force 42.5% Step Time Lambda 2189000 43780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45619e+03 6.82708e+03 3.12284e+01 4.69882e-01 -5.75217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80420e+04 -1.20108e+04 -7.72595e+04 2.04019e+04 -5.68576e+04 Temperature Pressure (bar) Constr. rmsd 3.14727e+02 4.85123e+01 1.87969e-04 DD step 2189999 load imb.: force 41.7% Step Time Lambda 2190000 43800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31731e+03 6.78285e+03 4.27324e+01 2.21077e+00 -5.77306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83469e+04 -1.20320e+04 -7.79643e+04 2.08210e+04 -5.71433e+04 Temperature Pressure (bar) Constr. rmsd 3.21193e+02 4.45910e+01 1.98038e-04 DD step 2190999 load imb.: force 36.8% Step Time Lambda 2191000 43820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.71670e+03 6.94592e+03 1.93842e+01 4.66587e+00 -5.82940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84742e+04 -1.20479e+04 -7.81295e+04 2.07247e+04 -5.74047e+04 Temperature Pressure (bar) Constr. rmsd 3.19707e+02 4.36507e+01 1.95286e-04 DD step 2191999 load imb.: force 41.7% Step Time Lambda 2192000 43840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49454e+03 7.02327e+03 2.49269e+01 1.50130e+00 -5.82859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80727e+04 -1.20569e+04 -7.78713e+04 2.04369e+04 -5.74344e+04 Temperature Pressure (bar) Constr. rmsd 3.15267e+02 -9.58144e+01 1.92967e-04 DD step 2192999 load imb.: force 38.0% Step Time Lambda 2193000 43860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44475e+03 6.95316e+03 3.17217e+01 7.79735e-01 -5.81041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81422e+04 -1.20706e+04 -7.78865e+04 2.08032e+04 -5.70833e+04 Temperature Pressure (bar) Constr. rmsd 3.20918e+02 -2.19048e+00 1.96967e-04 DD step 2193999 load imb.: force 42.2% Step Time Lambda 2194000 43880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30117e+03 6.85639e+03 1.87522e+01 1.58844e+00 -5.78052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82126e+04 -1.20235e+04 -7.78633e+04 2.10018e+04 -5.68615e+04 Temperature Pressure (bar) Constr. rmsd 3.23981e+02 4.92800e+01 2.09246e-04 DD step 2194999 load imb.: force 36.8% Step Time Lambda 2195000 43900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54946e+03 7.01343e+03 1.99531e+01 1.79694e+00 -5.83691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85567e+04 -1.21556e+04 -7.84968e+04 2.04763e+04 -5.80204e+04 Temperature Pressure (bar) Constr. rmsd 3.15876e+02 7.26679e+01 2.00246e-04 DD step 2195999 load imb.: force 33.7% Step Time Lambda 2196000 43920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34942e+03 6.96575e+03 2.72216e+01 6.20815e-01 -5.76121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80322e+04 -1.21620e+04 -7.74632e+04 2.10427e+04 -5.64205e+04 Temperature Pressure (bar) Constr. rmsd 3.24613e+02 2.98714e-01 1.96887e-04 DD step 2196999 load imb.: force 34.8% Step Time Lambda 2197000 43940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38574e+03 6.77970e+03 8.77368e+00 3.06194e-01 -5.85028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80810e+04 -1.19695e+04 -7.83788e+04 2.05561e+04 -5.78227e+04 Temperature Pressure (bar) Constr. rmsd 3.17106e+02 -3.71618e+01 1.82943e-04 DD step 2197999 load imb.: force 35.7% Step Time Lambda 2198000 43960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43164e+03 6.99055e+03 8.17067e+00 2.30972e-01 -5.82840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83891e+04 -1.19590e+04 -7.82015e+04 2.06448e+04 -5.75567e+04 Temperature Pressure (bar) Constr. rmsd 3.18474e+02 -2.78730e+00 2.05125e-04 DD step 2198999 load imb.: force 46.8% Step Time Lambda 2199000 43980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42004e+03 6.99609e+03 1.58048e+01 2.12953e+00 -5.77311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79655e+04 -1.20936e+04 -7.73561e+04 2.10263e+04 -5.63298e+04 Temperature Pressure (bar) Constr. rmsd 3.24359e+02 -8.81360e+01 2.04331e-04 DD step 2199999 load imb.: force 39.8% Step Time Lambda 2200000 44000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41900e+03 7.04980e+03 1.43610e+01 1.19378e+00 -5.78714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81329e+04 -1.20883e+04 -7.76082e+04 2.10942e+04 -5.65140e+04 Temperature Pressure (bar) Constr. rmsd 3.25408e+02 5.14272e+01 2.03967e-04 DD step 2200999 load imb.: force 42.0% Step Time Lambda 2201000 44020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51547e+03 6.92844e+03 1.24232e+01 2.50341e+00 -5.75344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84292e+04 -1.20696e+04 -7.75745e+04 2.06707e+04 -5.69038e+04 Temperature Pressure (bar) Constr. rmsd 3.18874e+02 1.70367e+02 1.83878e-04 DD step 2201999 load imb.: force 42.4% Step Time Lambda 2202000 44040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56089e+03 6.75084e+03 1.66921e+01 1.31944e+00 -5.82810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83044e+04 -1.20098e+04 -7.82655e+04 2.07299e+04 -5.75356e+04 Temperature Pressure (bar) Constr. rmsd 3.19787e+02 4.98904e+01 1.97065e-04 DD step 2202999 load imb.: force 42.8% Step Time Lambda 2203000 44060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49487e+03 7.03230e+03 2.06021e+01 1.46303e+00 -5.79015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86886e+04 -1.22398e+04 -7.82807e+04 2.06047e+04 -5.76759e+04 Temperature Pressure (bar) Constr. rmsd 3.17856e+02 -6.77774e+01 2.05794e-04 DD step 2203999 load imb.: force 35.9% Step Time Lambda 2204000 44080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48816e+03 7.00610e+03 1.98976e+01 1.47985e+00 -5.80888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84251e+04 -1.21293e+04 -7.81275e+04 2.08761e+04 -5.72514e+04 Temperature Pressure (bar) Constr. rmsd 3.22043e+02 8.02386e+01 1.95323e-04 DD step 2204999 load imb.: force 43.3% Step Time Lambda 2205000 44100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51586e+03 6.82927e+03 1.42128e+01 3.68519e+00 -5.80632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78883e+04 -1.20840e+04 -7.76724e+04 2.07737e+04 -5.68987e+04 Temperature Pressure (bar) Constr. rmsd 3.20462e+02 -7.69612e+01 2.05847e-04 DD step 2205999 load imb.: force 37.9% Step Time Lambda 2206000 44120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45887e+03 6.80012e+03 2.92223e+01 2.16683e+00 -5.83211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86716e+04 -1.20329e+04 -7.87352e+04 2.08137e+04 -5.79214e+04 Temperature Pressure (bar) Constr. rmsd 3.21080e+02 8.56074e+01 1.90589e-04 DD step 2206999 load imb.: force 34.9% Step Time Lambda 2207000 44140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44614e+03 6.73225e+03 2.77773e+01 2.64663e+00 -5.81618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81357e+04 -1.20827e+04 -7.81714e+04 2.09400e+04 -5.72314e+04 Temperature Pressure (bar) Constr. rmsd 3.23028e+02 -1.96047e+01 1.93150e-04 DD step 2207999 load imb.: force 38.9% Step Time Lambda 2208000 44160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32938e+03 6.97956e+03 3.46347e+01 2.63214e+00 -5.78090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76198e+04 -1.19883e+04 -7.70709e+04 2.10584e+04 -5.60124e+04 Temperature Pressure (bar) Constr. rmsd 3.24855e+02 -4.08332e+01 2.07300e-04 DD step 2208999 load imb.: force 43.2% Step Time Lambda 2209000 44180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36996e+03 6.98659e+03 2.02460e+01 1.44962e+00 -5.82241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84213e+04 -1.20224e+04 -7.82896e+04 2.06311e+04 -5.76585e+04 Temperature Pressure (bar) Constr. rmsd 3.18263e+02 2.71779e-01 1.80864e-04 DD step 2209999 load imb.: force 38.1% Step Time Lambda 2210000 44200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34922e+03 7.06888e+03 1.48248e+01 4.77463e+00 -5.78950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83027e+04 -1.20936e+04 -7.78537e+04 2.10634e+04 -5.67903e+04 Temperature Pressure (bar) Constr. rmsd 3.24931e+02 4.40600e+01 2.15097e-04 DD step 2210999 load imb.: force 37.7% Step Time Lambda 2211000 44220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40732e+03 6.82552e+03 1.53950e+01 8.87148e-01 -5.78558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81071e+04 -1.20372e+04 -7.77510e+04 2.05437e+04 -5.72073e+04 Temperature Pressure (bar) Constr. rmsd 3.16915e+02 -9.00413e+01 1.97839e-04 DD step 2211999 load imb.: force 37.0% Step Time Lambda 2212000 44240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39542e+03 6.79231e+03 1.57767e+01 4.69909e+00 -5.74084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83156e+04 -1.20631e+04 -7.75789e+04 2.09815e+04 -5.65974e+04 Temperature Pressure (bar) Constr. rmsd 3.23668e+02 4.31236e+01 1.98445e-04 DD step 2212999 load imb.: force 41.7% Step Time Lambda 2213000 44260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32476e+03 6.92494e+03 4.11556e+01 2.54464e+00 -5.77206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79602e+04 -1.19222e+04 -7.73096e+04 2.07424e+04 -5.65671e+04 Temperature Pressure (bar) Constr. rmsd 3.19980e+02 5.06682e+01 1.82342e-04 DD step 2213999 load imb.: force 36.4% Step Time Lambda 2214000 44280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26482e+03 6.91561e+03 2.42786e+01 7.65066e+00 -5.78751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81843e+04 -1.20154e+04 -7.78625e+04 2.06956e+04 -5.71669e+04 Temperature Pressure (bar) Constr. rmsd 3.19258e+02 7.81695e+00 2.09705e-04 DD step 2214999 load imb.: force 51.6% Step Time Lambda 2215000 44300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39739e+03 6.95614e+03 3.83902e+01 3.71817e+00 -5.80389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86259e+04 -1.20988e+04 -7.83679e+04 2.07106e+04 -5.76573e+04 Temperature Pressure (bar) Constr. rmsd 3.19490e+02 3.20370e+01 2.20839e-04 DD step 2215999 load imb.: force 40.1% Step Time Lambda 2216000 44320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43033e+03 6.79136e+03 1.46380e+01 2.60074e+00 -5.86414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76576e+04 -1.19562e+04 -7.80163e+04 2.05813e+04 -5.74349e+04 Temperature Pressure (bar) Constr. rmsd 3.17495e+02 -1.66153e+01 1.71368e-04 DD step 2216999 load imb.: force 37.4% Step Time Lambda 2217000 44340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37508e+03 7.07972e+03 2.92321e+01 2.63867e+00 -5.81577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83354e+04 -1.20663e+04 -7.80726e+04 2.07332e+04 -5.73395e+04 Temperature Pressure (bar) Constr. rmsd 3.19837e+02 -6.31435e+01 2.00945e-04 DD step 2217999 load imb.: force 37.2% Step Time Lambda 2218000 44360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56072e+03 6.89915e+03 1.09070e+01 2.63750e+00 -5.82968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80890e+04 -1.21126e+04 -7.80250e+04 2.10864e+04 -5.69386e+04 Temperature Pressure (bar) Constr. rmsd 3.25286e+02 9.51317e+01 2.02572e-04 DD step 2218999 load imb.: force 37.4% Step Time Lambda 2219000 44380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36886e+03 7.01789e+03 2.28700e+01 1.50209e+00 -5.85402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82182e+04 -1.20640e+04 -7.84113e+04 2.08544e+04 -5.75569e+04 Temperature Pressure (bar) Constr. rmsd 3.21708e+02 -1.68730e+00 1.93329e-04 DD step 2219999 load imb.: force 38.7% Step Time Lambda 2220000 44400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46197e+03 6.99601e+03 1.53356e+01 1.14027e+00 -5.78348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85224e+04 -1.21910e+04 -7.80737e+04 2.10480e+04 -5.70256e+04 Temperature Pressure (bar) Constr. rmsd 3.24695e+02 2.43077e+01 1.89905e-04 DD step 2220999 load imb.: force 41.4% Step Time Lambda 2221000 44420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47106e+03 6.85797e+03 1.15774e+01 1.49723e+00 -5.77403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80888e+04 -1.19720e+04 -7.74590e+04 2.06246e+04 -5.68344e+04 Temperature Pressure (bar) Constr. rmsd 3.18163e+02 -6.52669e+00 1.92547e-04 DD step 2221999 load imb.: force 39.1% Step Time Lambda 2222000 44440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41734e+03 6.91382e+03 1.50167e+01 4.37821e+00 -5.79531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81581e+04 -1.20668e+04 -7.78274e+04 2.11924e+04 -5.66349e+04 Temperature Pressure (bar) Constr. rmsd 3.26922e+02 4.24917e+01 1.95242e-04 DD step 2222999 load imb.: force 39.3% Step Time Lambda 2223000 44460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42492e+03 6.93992e+03 2.33275e+01 6.10256e-01 -5.81998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80730e+04 -1.19837e+04 -7.78677e+04 2.06523e+04 -5.72154e+04 Temperature Pressure (bar) Constr. rmsd 3.18589e+02 -9.28995e+01 1.98517e-04 DD step 2223999 load imb.: force 47.7% Step Time Lambda 2224000 44480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58698e+03 6.92539e+03 1.45653e+01 6.89956e-01 -5.79019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81969e+04 -1.21366e+04 -7.77078e+04 2.03538e+04 -5.73539e+04 Temperature Pressure (bar) Constr. rmsd 3.13986e+02 -6.89972e+01 1.98128e-04 DD step 2224999 load imb.: force 52.9% Step Time Lambda 2225000 44500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43212e+03 6.96356e+03 1.01277e+01 1.89217e+00 -5.81638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87210e+04 -1.19902e+04 -7.84673e+04 2.04827e+04 -5.79846e+04 Temperature Pressure (bar) Constr. rmsd 3.15974e+02 2.47097e+01 1.71745e-04 DD step 2225999 load imb.: force 48.2% Step Time Lambda 2226000 44520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41307e+03 6.97765e+03 2.33977e+01 2.13578e+00 -5.76628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86052e+04 -1.20984e+04 -7.79501e+04 2.04954e+04 -5.74548e+04 Temperature Pressure (bar) Constr. rmsd 3.16169e+02 4.56763e+01 2.23183e-04 DD step 2226999 load imb.: force 36.9% Step Time Lambda 2227000 44540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29418e+03 6.87535e+03 1.86680e+01 7.04411e-01 -5.80986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82674e+04 -1.20420e+04 -7.82191e+04 2.13468e+04 -5.68723e+04 Temperature Pressure (bar) Constr. rmsd 3.29304e+02 8.56088e+01 1.95912e-04 DD step 2227999 load imb.: force 45.3% Step Time Lambda 2228000 44560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29576e+03 6.95133e+03 1.06146e+01 3.50219e+00 -5.80248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82376e+04 -1.19178e+04 -7.79190e+04 2.07651e+04 -5.71538e+04 Temperature Pressure (bar) Constr. rmsd 3.20331e+02 -2.29045e+01 1.92380e-04 DD step 2228999 load imb.: force 42.7% Step Time Lambda 2229000 44580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24252e+03 6.98332e+03 2.58014e+01 1.32644e+00 -5.79288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79976e+04 -1.19298e+04 -7.76033e+04 2.05478e+04 -5.70555e+04 Temperature Pressure (bar) Constr. rmsd 3.16978e+02 -2.14527e+00 1.88472e-04 DD step 2229999 load imb.: force 32.4% Step Time Lambda 2230000 44600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49256e+03 6.83170e+03 9.96454e+00 3.25271e+00 -5.76292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77921e+04 -1.20821e+04 -7.71659e+04 2.06009e+04 -5.65649e+04 Temperature Pressure (bar) Constr. rmsd 3.17798e+02 -7.56473e+01 1.92627e-04 DD step 2230999 load imb.: force 36.7% Step Time Lambda 2231000 44620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50738e+03 6.90258e+03 2.01431e+01 4.29021e+00 -5.79642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82853e+04 -1.21633e+04 -7.79784e+04 2.06770e+04 -5.73013e+04 Temperature Pressure (bar) Constr. rmsd 3.18971e+02 7.36575e+01 1.96607e-04 DD step 2231999 load imb.: force 42.2% Step Time Lambda 2232000 44640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38141e+03 6.93498e+03 1.34239e+01 1.22720e+00 -5.82491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81823e+04 -1.20285e+04 -7.81288e+04 2.03243e+04 -5.78046e+04 Temperature Pressure (bar) Constr. rmsd 3.13529e+02 -3.49040e+01 1.86590e-04 DD step 2232999 load imb.: force 46.5% Step Time Lambda 2233000 44660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42556e+03 7.05593e+03 1.80609e+01 3.87272e+00 -5.75090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83719e+04 -1.21420e+04 -7.75195e+04 2.04859e+04 -5.70336e+04 Temperature Pressure (bar) Constr. rmsd 3.16022e+02 7.53055e+01 1.90761e-04 DD step 2233999 load imb.: force 51.4% Step Time Lambda 2234000 44680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33007e+03 6.92655e+03 1.96504e+01 3.83211e+00 -5.74270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84114e+04 -1.20856e+04 -7.76439e+04 2.05168e+04 -5.71271e+04 Temperature Pressure (bar) Constr. rmsd 3.16500e+02 -6.41043e+00 1.89010e-04 DD step 2234999 load imb.: force 41.6% Step Time Lambda 2235000 44700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26360e+03 7.13012e+03 2.36325e+01 1.35063e+00 -5.76416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83043e+04 -1.19846e+04 -7.75118e+04 2.09274e+04 -5.65844e+04 Temperature Pressure (bar) Constr. rmsd 3.22834e+02 -4.00067e+01 1.94322e-04 DD step 2235999 load imb.: force 42.1% Step Time Lambda 2236000 44720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38213e+03 6.81997e+03 2.49390e+01 9.15347e-01 -5.75514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83021e+04 -1.20131e+04 -7.76386e+04 2.05099e+04 -5.71287e+04 Temperature Pressure (bar) Constr. rmsd 3.16393e+02 -8.80471e+01 1.83367e-04 DD step 2236999 load imb.: force 46.6% Step Time Lambda 2237000 44740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30965e+03 6.89923e+03 2.61715e+01 1.29685e+00 -5.82934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83842e+04 -1.20831e+04 -7.85244e+04 2.08407e+04 -5.76837e+04 Temperature Pressure (bar) Constr. rmsd 3.21496e+02 -7.04856e+01 2.05763e-04 DD step 2237999 load imb.: force 38.1% Step Time Lambda 2238000 44760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33981e+03 6.99718e+03 1.52351e+01 2.18954e-01 -5.84466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84152e+04 -1.19967e+04 -7.85061e+04 2.08509e+04 -5.76552e+04 Temperature Pressure (bar) Constr. rmsd 3.21654e+02 -4.96703e-01 1.85531e-04 DD step 2238999 load imb.: force 46.9% Step Time Lambda 2239000 44780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43203e+03 6.80596e+03 1.43370e+01 6.22387e+00 -5.78831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78248e+04 -1.19705e+04 -7.74198e+04 2.07199e+04 -5.66999e+04 Temperature Pressure (bar) Constr. rmsd 3.19632e+02 -1.46311e+02 1.90239e-04 DD step 2239999 load imb.: force 42.3% Step Time Lambda 2240000 44800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38090e+03 6.81824e+03 1.39437e+01 1.89592e+00 -5.76807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82518e+04 -1.20322e+04 -7.77497e+04 2.05229e+04 -5.72268e+04 Temperature Pressure (bar) Constr. rmsd 3.16594e+02 5.37811e+01 2.09819e-04 DD step 2240999 load imb.: force 39.5% Step Time Lambda 2241000 44820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51845e+03 7.01884e+03 2.10440e+01 3.82781e+00 -5.76700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84144e+04 -1.21384e+04 -7.76607e+04 2.08571e+04 -5.68036e+04 Temperature Pressure (bar) Constr. rmsd 3.21750e+02 -6.07230e+01 1.88122e-04 DD step 2241999 load imb.: force 41.5% Step Time Lambda 2242000 44840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55400e+03 7.14526e+03 1.66699e+01 1.76137e-01 -5.77937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84109e+04 -1.21170e+04 -7.76055e+04 2.07354e+04 -5.68700e+04 Temperature Pressure (bar) Constr. rmsd 3.19872e+02 -1.81422e+01 1.86748e-04 DD step 2242999 load imb.: force 53.1% Step Time Lambda 2243000 44860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36975e+03 6.99514e+03 1.74785e+01 1.23463e+00 -5.81330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84956e+04 -1.22028e+04 -7.84478e+04 2.07249e+04 -5.77229e+04 Temperature Pressure (bar) Constr. rmsd 3.19711e+02 3.84410e+00 2.18171e-04 DD step 2243999 load imb.: force 45.0% Step Time Lambda 2244000 44880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34822e+03 7.08957e+03 1.13119e+01 2.62660e+00 -5.80438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82875e+04 -1.22206e+04 -7.81001e+04 2.12355e+04 -5.68646e+04 Temperature Pressure (bar) Constr. rmsd 3.27587e+02 9.93274e+01 1.91038e-04 DD step 2244999 load imb.: force 44.7% Step Time Lambda 2245000 44900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53524e+03 6.96709e+03 8.16625e+00 1.56150e+00 -5.77788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82284e+04 -1.20118e+04 -7.75070e+04 2.07176e+04 -5.67894e+04 Temperature Pressure (bar) Constr. rmsd 3.19597e+02 2.27257e+01 1.93314e-04 DD step 2245999 load imb.: force 40.7% Step Time Lambda 2246000 44920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45262e+03 6.89527e+03 2.38512e+01 1.23243e+00 -5.81226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81165e+04 -1.19196e+04 -7.77857e+04 2.07376e+04 -5.70482e+04 Temperature Pressure (bar) Constr. rmsd 3.19905e+02 -1.24061e+02 2.12559e-04 DD step 2246999 load imb.: force 39.3% Step Time Lambda 2247000 44940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46828e+03 7.00666e+03 2.06506e+01 2.18540e+00 -5.79218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84320e+04 -1.20092e+04 -7.78652e+04 2.07288e+04 -5.71363e+04 Temperature Pressure (bar) Constr. rmsd 3.19771e+02 7.05110e+01 1.88618e-04 DD step 2247999 load imb.: force 37.2% Step Time Lambda 2248000 44960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66795e+03 7.05211e+03 1.36413e+01 4.28932e+00 -5.77092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85559e+04 -1.22178e+04 -7.77449e+04 2.05996e+04 -5.71453e+04 Temperature Pressure (bar) Constr. rmsd 3.17777e+02 9.39930e+00 1.89821e-04 DD step 2248999 load imb.: force 40.0% Step Time Lambda 2249000 44980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66081e+03 7.02626e+03 1.05042e+01 2.70368e+00 -5.83197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86661e+04 -1.20453e+04 -7.83308e+04 2.13575e+04 -5.69733e+04 Temperature Pressure (bar) Constr. rmsd 3.29468e+02 4.40492e+01 2.11203e-04 DD step 2249999 load imb.: force 39.9% Step Time Lambda 2250000 45000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36039e+03 6.86591e+03 4.63692e+01 1.60408e+00 -5.73249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82323e+04 -1.19449e+04 -7.72278e+04 2.05755e+04 -5.66523e+04 Temperature Pressure (bar) Constr. rmsd 3.17405e+02 4.27842e+01 1.71955e-04 DD step 2250999 load imb.: force 41.1% Step Time Lambda 2251000 45020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27810e+03 6.98165e+03 2.86014e+01 1.24266e+00 -5.78256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82423e+04 -1.20261e+04 -7.78044e+04 2.04419e+04 -5.73625e+04 Temperature Pressure (bar) Constr. rmsd 3.15344e+02 -7.40022e+01 2.04241e-04 DD step 2251999 load imb.: force 36.7% Step Time Lambda 2252000 45040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38824e+03 6.96290e+03 9.92671e+00 1.30108e+00 -5.81258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80895e+04 -1.20438e+04 -7.78968e+04 2.07118e+04 -5.71850e+04 Temperature Pressure (bar) Constr. rmsd 3.19508e+02 -2.17538e+01 1.95053e-04 DD step 2252999 load imb.: force 39.3% Step Time Lambda 2253000 45060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25041e+03 6.93839e+03 1.46436e+01 4.12038e+00 -5.77967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84523e+04 -1.19632e+04 -7.80047e+04 2.09210e+04 -5.70836e+04 Temperature Pressure (bar) Constr. rmsd 3.22736e+02 -5.41287e+00 1.98719e-04 DD step 2253999 load imb.: force 39.2% Step Time Lambda 2254000 45080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24988e+03 6.88240e+03 2.54013e+01 1.59911e+00 -5.79643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84947e+04 -1.20309e+04 -7.83306e+04 2.11018e+04 -5.72288e+04 Temperature Pressure (bar) Constr. rmsd 3.25525e+02 1.77135e+01 1.90128e-04 DD step 2254999 load imb.: force 39.1% Step Time Lambda 2255000 45100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51494e+03 6.89637e+03 3.80046e+01 3.91712e+00 -5.77964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82155e+04 -1.19306e+04 -7.74892e+04 2.06234e+04 -5.68658e+04 Temperature Pressure (bar) Constr. rmsd 3.18145e+02 6.85511e+01 2.16319e-04 DD step 2255999 load imb.: force 36.0% Step Time Lambda 2256000 45120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66533e+03 6.91679e+03 2.04149e+01 9.02185e-01 -5.84076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81006e+04 -1.20754e+04 -7.79802e+04 2.02713e+04 -5.77089e+04 Temperature Pressure (bar) Constr. rmsd 3.12712e+02 -3.06954e+01 1.84968e-04 DD step 2256999 load imb.: force 39.5% Step Time Lambda 2257000 45140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45755e+03 7.04892e+03 1.42592e+01 4.07028e+00 -5.77780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82019e+04 -1.20704e+04 -7.75255e+04 2.07135e+04 -5.68119e+04 Temperature Pressure (bar) Constr. rmsd 3.19535e+02 -5.19197e+01 1.99112e-04 DD step 2257999 load imb.: force 39.7% Step Time Lambda 2258000 45160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51453e+03 6.94864e+03 1.36490e+01 5.92977e-01 -5.82142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82000e+04 -1.21304e+04 -7.80673e+04 2.06380e+04 -5.74292e+04 Temperature Pressure (bar) Constr. rmsd 3.18370e+02 5.55583e+01 1.88824e-04 DD step 2258999 load imb.: force 34.8% Step Time Lambda 2259000 45180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40942e+03 6.99666e+03 1.36207e+01 1.90290e+00 -5.75892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85776e+04 -1.21374e+04 -7.78825e+04 2.06371e+04 -5.72455e+04 Temperature Pressure (bar) Constr. rmsd 3.18355e+02 3.63064e+01 1.88958e-04 DD step 2259999 load imb.: force 48.7% Step Time Lambda 2260000 45200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34155e+03 6.82146e+03 2.50945e+01 3.31646e+00 -5.81012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76973e+04 -1.20015e+04 -7.76086e+04 2.09266e+04 -5.66820e+04 Temperature Pressure (bar) Constr. rmsd 3.22822e+02 -2.15750e+01 2.15940e-04 DD step 2260999 load imb.: force 39.0% Step Time Lambda 2261000 45220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51508e+03 6.88209e+03 2.16862e+01 1.80882e+00 -5.79620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86680e+04 -1.20800e+04 -7.82893e+04 2.04515e+04 -5.78378e+04 Temperature Pressure (bar) Constr. rmsd 3.15493e+02 8.05135e+01 1.78734e-04 DD step 2261999 load imb.: force 43.8% Step Time Lambda 2262000 45240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20931e+03 6.99837e+03 2.87571e+01 2.90095e+00 -5.80616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83604e+04 -1.20817e+04 -7.82643e+04 2.08656e+04 -5.73987e+04 Temperature Pressure (bar) Constr. rmsd 3.21880e+02 -1.66644e+02 1.97265e-04 DD step 2262999 load imb.: force 40.9% Step Time Lambda 2263000 45260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51782e+03 6.89218e+03 1.14703e+01 1.25477e+00 -5.78132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80005e+04 -1.21441e+04 -7.75351e+04 2.05059e+04 -5.70292e+04 Temperature Pressure (bar) Constr. rmsd 3.16331e+02 1.28370e+01 2.09164e-04 DD step 2263999 load imb.: force 36.7% Step Time Lambda 2264000 45280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72923e+03 6.97274e+03 2.37460e+01 1.22793e+00 -5.83134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79271e+04 -1.21810e+04 -7.76946e+04 2.07378e+04 -5.69568e+04 Temperature Pressure (bar) Constr. rmsd 3.19909e+02 -4.09446e+01 1.96002e-04 DD step 2264999 load imb.: force 40.5% Step Time Lambda 2265000 45300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44289e+03 6.83050e+03 1.54014e+01 1.27034e+00 -5.84110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79359e+04 -1.20092e+04 -7.80660e+04 2.04635e+04 -5.76025e+04 Temperature Pressure (bar) Constr. rmsd 3.15677e+02 -8.99238e+01 1.91304e-04 DD step 2265999 load imb.: force 39.0% Step Time Lambda 2266000 45320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54116e+03 6.70875e+03 1.41180e+01 2.11793e+00 -5.79787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82420e+04 -1.19412e+04 -7.78958e+04 2.11372e+04 -5.67587e+04 Temperature Pressure (bar) Constr. rmsd 3.26069e+02 8.68344e+01 2.16223e-04 DD step 2266999 load imb.: force 40.6% Step Time Lambda 2267000 45340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36110e+03 7.03506e+03 2.13433e+01 2.35736e+00 -5.81422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80648e+04 -1.20134e+04 -7.78006e+04 2.02942e+04 -5.75064e+04 Temperature Pressure (bar) Constr. rmsd 3.13065e+02 -8.59779e+01 1.83365e-04 Writing checkpoint, step 2267085 at Fri Dec 19 18:47:52 2014 DD step 2267999 load imb.: force 35.8% Step Time Lambda 2268000 45360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66816e+03 6.94124e+03 2.38672e+01 3.04346e+00 -5.78727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81978e+04 -1.20717e+04 -7.75059e+04 2.08406e+04 -5.66654e+04 Temperature Pressure (bar) Constr. rmsd 3.21494e+02 5.47623e+01 1.90486e-04 DD step 2268999 load imb.: force 46.0% Step Time Lambda 2269000 45380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35890e+03 7.00776e+03 1.41276e+01 1.13970e+00 -5.77120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83185e+04 -1.20274e+04 -7.76759e+04 2.08796e+04 -5.67963e+04 Temperature Pressure (bar) Constr. rmsd 3.22096e+02 -7.59252e+01 1.82905e-04 DD step 2269999 load imb.: force 42.5% Step Time Lambda 2270000 45400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50449e+03 6.96954e+03 3.72966e+01 1.49200e+00 -5.82133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80998e+04 -1.21946e+04 -7.79949e+04 2.04640e+04 -5.75309e+04 Temperature Pressure (bar) Constr. rmsd 3.15685e+02 -1.75324e+02 1.88632e-04 DD step 2270999 load imb.: force 43.8% Step Time Lambda 2271000 45420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28993e+03 6.86467e+03 2.35969e+01 1.43697e+00 -5.81158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79978e+04 -1.19790e+04 -7.79129e+04 2.13182e+04 -5.65947e+04 Temperature Pressure (bar) Constr. rmsd 3.28863e+02 -2.97702e+01 1.87892e-04 DD step 2271999 load imb.: force 36.6% Step Time Lambda 2272000 45440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51306e+03 6.90971e+03 1.01651e+01 5.55230e+00 -5.79333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80203e+04 -1.20158e+04 -7.75309e+04 2.07841e+04 -5.67467e+04 Temperature Pressure (bar) Constr. rmsd 3.20624e+02 4.50305e+01 1.85476e-04 DD step 2272999 load imb.: force 34.7% Step Time Lambda 2273000 45460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53316e+03 6.93443e+03 1.03884e+01 5.28107e+00 -5.81767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79486e+04 -1.21015e+04 -7.77435e+04 2.04897e+04 -5.72538e+04 Temperature Pressure (bar) Constr. rmsd 3.16081e+02 -1.22444e+02 2.02031e-04 DD step 2273999 load imb.: force 33.9% Step Time Lambda 2274000 45480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40787e+03 6.97465e+03 1.96335e+01 3.22290e+00 -5.79033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82515e+04 -1.20058e+04 -7.77552e+04 2.12760e+04 -5.64792e+04 Temperature Pressure (bar) Constr. rmsd 3.28212e+02 -5.96121e+00 1.88623e-04 DD step 2274999 load imb.: force 39.0% Step Time Lambda 2275000 45500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46496e+03 6.89516e+03 1.66909e+01 6.59852e+00 -5.79504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82020e+04 -1.20021e+04 -7.77712e+04 2.12176e+04 -5.65536e+04 Temperature Pressure (bar) Constr. rmsd 3.27310e+02 8.02478e+01 2.04551e-04 DD step 2275999 load imb.: force 40.3% Step Time Lambda 2276000 45520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45899e+03 6.86045e+03 1.20408e+01 2.95243e+00 -5.80495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84028e+04 -1.22043e+04 -7.83222e+04 2.10268e+04 -5.72954e+04 Temperature Pressure (bar) Constr. rmsd 3.24367e+02 2.69880e+01 1.83569e-04 DD step 2276999 load imb.: force 40.2% Step Time Lambda 2277000 45540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41317e+03 7.00195e+03 3.73937e+01 1.61414e+00 -5.79783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85116e+04 -1.21579e+04 -7.81936e+04 2.06062e+04 -5.75874e+04 Temperature Pressure (bar) Constr. rmsd 3.17879e+02 7.99117e+01 1.94195e-04 DD step 2277999 load imb.: force 39.2% Step Time Lambda 2278000 45560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24200e+03 7.02012e+03 1.36395e+01 2.05926e+00 -5.80579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80848e+04 -1.19462e+04 -7.78110e+04 2.09838e+04 -5.68272e+04 Temperature Pressure (bar) Constr. rmsd 3.23704e+02 3.58113e+01 1.78036e-04 DD step 2278999 load imb.: force 43.7% Step Time Lambda 2279000 45580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55329e+03 6.88300e+03 1.83252e+01 1.92309e+00 -5.75848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87590e+04 -1.21560e+04 -7.80433e+04 2.09659e+04 -5.70774e+04 Temperature Pressure (bar) Constr. rmsd 3.23428e+02 2.56917e+01 1.87972e-04 DD step 2279999 load imb.: force 48.9% Step Time Lambda 2280000 45600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20509e+03 6.86000e+03 1.59795e+01 1.74094e+00 -5.78716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78636e+04 -1.19853e+04 -7.76377e+04 2.07468e+04 -5.68909e+04 Temperature Pressure (bar) Constr. rmsd 3.20048e+02 -5.47093e+01 1.95041e-04 DD step 2280999 load imb.: force 42.6% Step Time Lambda 2281000 45620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45148e+03 6.90476e+03 1.88763e+01 3.76064e+00 -5.77213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85336e+04 -1.21933e+04 -7.80693e+04 2.05467e+04 -5.75226e+04 Temperature Pressure (bar) Constr. rmsd 3.16961e+02 -1.96830e+00 1.93742e-04 DD step 2281999 load imb.: force 38.0% Step Time Lambda 2282000 45640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49806e+03 6.88898e+03 1.73571e+01 2.40728e+00 -5.81451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79835e+04 -1.20806e+04 -7.78025e+04 2.07818e+04 -5.70207e+04 Temperature Pressure (bar) Constr. rmsd 3.20587e+02 7.15946e+01 1.94641e-04 DD step 2282999 load imb.: force 42.0% Step Time Lambda 2283000 45660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58397e+03 6.88257e+03 1.16202e+01 2.10343e+00 -5.78742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86853e+04 -1.19928e+04 -7.80721e+04 2.07559e+04 -5.73162e+04 Temperature Pressure (bar) Constr. rmsd 3.20188e+02 1.08677e+02 1.96254e-04 DD step 2283999 load imb.: force 42.7% Step Time Lambda 2284000 45680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45148e+03 6.88146e+03 1.86895e+01 4.54829e+00 -5.75944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81539e+04 -1.21251e+04 -7.75172e+04 2.05803e+04 -5.69369e+04 Temperature Pressure (bar) Constr. rmsd 3.17480e+02 2.27801e+01 1.81532e-04 DD step 2284999 load imb.: force 41.2% Step Time Lambda 2285000 45700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41192e+03 7.03183e+03 1.57184e+01 3.51289e+00 -5.84612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83039e+04 -1.20438e+04 -7.83458e+04 2.09547e+04 -5.73911e+04 Temperature Pressure (bar) Constr. rmsd 3.23255e+02 1.19871e+02 2.06142e-04 DD step 2285999 load imb.: force 37.0% Step Time Lambda 2286000 45720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54307e+03 6.94570e+03 2.87758e+01 2.23686e-01 -5.78152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81845e+04 -1.21545e+04 -7.76365e+04 2.04938e+04 -5.71426e+04 Temperature Pressure (bar) Constr. rmsd 3.16145e+02 -4.45060e+01 1.88241e-04 DD step 2286999 load imb.: force 36.5% Step Time Lambda 2287000 45740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30047e+03 6.94766e+03 2.84950e+01 4.02185e+00 -5.74625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81634e+04 -1.19144e+04 -7.72597e+04 2.06685e+04 -5.65912e+04 Temperature Pressure (bar) Constr. rmsd 3.18840e+02 -5.14316e+01 1.83038e-04 DD step 2287999 load imb.: force 37.0% Step Time Lambda 2288000 45760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41905e+03 6.80439e+03 9.10102e+00 4.89555e-01 -5.86193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81511e+04 -1.19433e+04 -7.84807e+04 2.10566e+04 -5.74240e+04 Temperature Pressure (bar) Constr. rmsd 3.24827e+02 -3.41274e+01 1.98177e-04 DD step 2288999 load imb.: force 41.7% Step Time Lambda 2289000 45780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45387e+03 6.83293e+03 2.08412e+01 3.01420e+00 -5.75514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82801e+04 -1.19325e+04 -7.74533e+04 2.06150e+04 -5.68383e+04 Temperature Pressure (bar) Constr. rmsd 3.18015e+02 2.09168e+01 2.01879e-04 DD step 2289999 load imb.: force 36.5% Step Time Lambda 2290000 45800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25736e+03 6.95669e+03 8.39974e+00 4.33238e+00 -5.79619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85670e+04 -1.19478e+04 -7.82498e+04 2.10252e+04 -5.72247e+04 Temperature Pressure (bar) Constr. rmsd 3.24342e+02 7.52656e+01 2.00338e-04 DD step 2290999 load imb.: force 37.0% Step Time Lambda 2291000 45820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49927e+03 6.96388e+03 1.25469e+01 2.89243e-01 -5.77682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82237e+04 -1.20605e+04 -7.75765e+04 2.07012e+04 -5.68753e+04 Temperature Pressure (bar) Constr. rmsd 3.19344e+02 3.07260e+01 1.85245e-04 DD step 2291999 load imb.: force 40.9% Step Time Lambda 2292000 45840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54776e+03 6.89420e+03 1.28110e+01 2.67349e+00 -5.79923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84082e+04 -1.20603e+04 -7.80034e+04 2.12955e+04 -5.67079e+04 Temperature Pressure (bar) Constr. rmsd 3.28512e+02 3.31139e+00 2.19842e-04 DD step 2292999 load imb.: force 37.7% Step Time Lambda 2293000 45860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27965e+03 6.88398e+03 9.76047e+00 3.00162e+00 -5.77741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78223e+04 -1.20101e+04 -7.74302e+04 2.06770e+04 -5.67531e+04 Temperature Pressure (bar) Constr. rmsd 3.18971e+02 -1.00753e+02 1.99665e-04 DD step 2293999 load imb.: force 43.7% Step Time Lambda 2294000 45880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41493e+03 6.75902e+03 2.68936e+01 9.32112e-01 -5.78933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78714e+04 -1.20320e+04 -7.75949e+04 2.10556e+04 -5.65393e+04 Temperature Pressure (bar) Constr. rmsd 3.24811e+02 2.65485e+00 1.88970e-04 DD step 2294999 load imb.: force 42.6% Step Time Lambda 2295000 45900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51483e+03 6.94261e+03 2.25268e+01 2.57120e+00 -5.80023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84436e+04 -1.22222e+04 -7.81856e+04 2.06519e+04 -5.75337e+04 Temperature Pressure (bar) Constr. rmsd 3.18584e+02 2.24805e+01 1.95507e-04 DD step 2295999 load imb.: force 37.4% Step Time Lambda 2296000 45920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46075e+03 6.97948e+03 1.20750e+01 1.30077e+00 -5.79700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82123e+04 -1.19178e+04 -7.76464e+04 2.11171e+04 -5.65293e+04 Temperature Pressure (bar) Constr. rmsd 3.25760e+02 2.83098e+01 1.90999e-04 DD step 2296999 load imb.: force 38.9% Step Time Lambda 2297000 45940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34107e+03 6.89620e+03 2.31843e+01 2.17813e+00 -5.81746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81971e+04 -1.19788e+04 -7.80878e+04 2.08679e+04 -5.72199e+04 Temperature Pressure (bar) Constr. rmsd 3.21916e+02 9.39068e+01 1.89669e-04 DD step 2297999 load imb.: force 47.7% Step Time Lambda 2298000 45960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38855e+03 6.90989e+03 1.67005e+01 1.82998e+00 -5.85207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78643e+04 -1.19013e+04 -7.79693e+04 2.04283e+04 -5.75410e+04 Temperature Pressure (bar) Constr. rmsd 3.15135e+02 -2.63047e+01 1.85654e-04 DD step 2298999 load imb.: force 36.9% Step Time Lambda 2299000 45980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49863e+03 6.87143e+03 1.34903e+01 3.57709e+00 -5.80917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85330e+04 -1.20745e+04 -7.83121e+04 2.07599e+04 -5.75522e+04 Temperature Pressure (bar) Constr. rmsd 3.20249e+02 7.03616e+01 1.93275e-04 DD step 2299999 load imb.: force 38.2% Step Time Lambda 2300000 46000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20276e+03 6.90234e+03 1.16272e+01 2.81477e+00 -5.77615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83131e+04 -1.20221e+04 -7.79771e+04 2.10528e+04 -5.69244e+04 Temperature Pressure (bar) Constr. rmsd 3.24767e+02 2.14955e+01 2.16576e-04 DD step 2300999 load imb.: force 44.5% Step Time Lambda 2301000 46020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53602e+03 6.89890e+03 2.35045e+01 3.91910e+00 -5.81595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83945e+04 -1.21580e+04 -7.82497e+04 2.04627e+04 -5.77870e+04 Temperature Pressure (bar) Constr. rmsd 3.15665e+02 5.19209e+01 2.04670e-04 DD step 2301999 load imb.: force 41.9% Step Time Lambda 2302000 46040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53568e+03 7.05527e+03 2.64385e+01 5.58523e+00 -5.80488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82244e+04 -1.22189e+04 -7.78691e+04 2.07206e+04 -5.71485e+04 Temperature Pressure (bar) Constr. rmsd 3.19643e+02 2.91725e+01 1.78113e-04 DD step 2302999 load imb.: force 41.0% Step Time Lambda 2303000 46060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57439e+03 6.86657e+03 3.47580e+01 3.67153e+00 -5.80798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79970e+04 -1.20888e+04 -7.76862e+04 2.06544e+04 -5.70318e+04 Temperature Pressure (bar) Constr. rmsd 3.18622e+02 3.52836e+01 1.89011e-04 DD step 2303999 load imb.: force 40.8% Step Time Lambda 2304000 46080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33771e+03 6.98072e+03 1.03194e+01 3.09826e+00 -5.80166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79682e+04 -1.19396e+04 -7.75926e+04 2.09151e+04 -5.66775e+04 Temperature Pressure (bar) Constr. rmsd 3.22644e+02 -7.42858e+01 1.87259e-04 DD step 2304999 load imb.: force 40.2% Step Time Lambda 2305000 46100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62068e+03 6.83968e+03 2.04360e+01 5.63647e+00 -5.83546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82219e+04 -1.20635e+04 -7.81535e+04 2.06460e+04 -5.75075e+04 Temperature Pressure (bar) Constr. rmsd 3.18492e+02 5.79050e+01 2.06169e-04 DD step 2305999 load imb.: force 38.7% Step Time Lambda 2306000 46120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37032e+03 7.06159e+03 2.76981e+01 1.49804e+00 -5.77149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88879e+04 -1.21678e+04 -7.83095e+04 2.09581e+04 -5.73514e+04 Temperature Pressure (bar) Constr. rmsd 3.23307e+02 7.31526e+01 2.14616e-04 DD step 2306999 load imb.: force 39.6% Step Time Lambda 2307000 46140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25796e+03 7.02074e+03 2.55666e+01 1.45194e+00 -5.81922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80654e+04 -1.20815e+04 -7.80334e+04 2.07834e+04 -5.72501e+04 Temperature Pressure (bar) Constr. rmsd 3.20612e+02 -6.71146e+01 1.91432e-04 DD step 2307999 load imb.: force 47.1% Step Time Lambda 2308000 46160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45157e+03 6.88152e+03 2.71969e+01 2.21644e-01 -5.77073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86420e+04 -1.22221e+04 -7.82109e+04 2.07397e+04 -5.74712e+04 Temperature Pressure (bar) Constr. rmsd 3.19937e+02 -6.29234e+01 2.07233e-04 DD step 2308999 load imb.: force 42.6% Step Time Lambda 2309000 46180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47896e+03 7.07309e+03 1.15019e+01 3.10428e+00 -5.72316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85652e+04 -1.21333e+04 -7.73635e+04 2.09421e+04 -5.64214e+04 Temperature Pressure (bar) Constr. rmsd 3.23060e+02 3.39651e+01 2.01055e-04 DD step 2309999 load imb.: force 48.1% Step Time Lambda 2310000 46200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25216e+03 6.98570e+03 2.19998e+01 2.94429e-01 -5.81468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81252e+04 -1.20345e+04 -7.80463e+04 2.12111e+04 -5.68353e+04 Temperature Pressure (bar) Constr. rmsd 3.27210e+02 -1.44597e+02 1.89912e-04 DD step 2310999 load imb.: force 43.9% Step Time Lambda 2311000 46220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50949e+03 6.89652e+03 2.11849e+01 1.19849e+00 -5.80146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79010e+04 -1.21161e+04 -7.76034e+04 2.07884e+04 -5.68151e+04 Temperature Pressure (bar) Constr. rmsd 3.20689e+02 -1.06358e+01 1.73881e-04 DD step 2311999 load imb.: force 44.4% Step Time Lambda 2312000 46240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42187e+03 7.09094e+03 3.16596e+01 5.61942e+00 -5.78061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81144e+04 -1.19873e+04 -7.73577e+04 2.06752e+04 -5.66825e+04 Temperature Pressure (bar) Constr. rmsd 3.18943e+02 -7.40170e+01 2.00538e-04 DD step 2312999 load imb.: force 44.8% Step Time Lambda 2313000 46260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30009e+03 6.95139e+03 1.75364e+01 6.98646e+00 -5.78931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83054e+04 -1.20858e+04 -7.80083e+04 2.08102e+04 -5.71981e+04 Temperature Pressure (bar) Constr. rmsd 3.21025e+02 -1.73938e+01 1.99755e-04 DD step 2313999 load imb.: force 41.9% Step Time Lambda 2314000 46280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29433e+03 6.79627e+03 2.22984e+01 1.13497e+00 -5.83152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78096e+04 -1.20084e+04 -7.80193e+04 2.06133e+04 -5.74060e+04 Temperature Pressure (bar) Constr. rmsd 3.17988e+02 -6.92338e+00 1.80117e-04 DD step 2314999 load imb.: force 35.7% Step Time Lambda 2315000 46300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28504e+03 6.83409e+03 2.26213e+01 3.23091e+00 -5.79822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83553e+04 -1.19610e+04 -7.81536e+04 2.07764e+04 -5.73771e+04 Temperature Pressure (bar) Constr. rmsd 3.20505e+02 1.52569e+02 1.92873e-04 DD step 2315999 load imb.: force 36.3% Step Time Lambda 2316000 46320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36720e+03 6.78949e+03 1.65048e+01 6.83765e-01 -5.78399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84649e+04 -1.20208e+04 -7.81518e+04 2.05695e+04 -5.75823e+04 Temperature Pressure (bar) Constr. rmsd 3.17312e+02 9.73188e+01 1.70814e-04 DD step 2316999 load imb.: force 36.4% Step Time Lambda 2317000 46340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50012e+03 6.76632e+03 2.63829e+01 2.38347e-01 -5.80236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79072e+04 -1.18305e+04 -7.74683e+04 2.08481e+04 -5.66202e+04 Temperature Pressure (bar) Constr. rmsd 3.21611e+02 3.61335e+01 2.03792e-04 DD step 2317999 load imb.: force 37.4% Step Time Lambda 2318000 46360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50920e+03 7.02742e+03 2.02022e+01 2.50459e+00 -5.81434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82573e+04 -1.21942e+04 -7.80355e+04 2.07300e+04 -5.73055e+04 Temperature Pressure (bar) Constr. rmsd 3.19789e+02 1.81135e+01 1.94165e-04 DD step 2318999 load imb.: force 47.9% Step Time Lambda 2319000 46380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30220e+03 6.88188e+03 1.11786e+01 1.75574e+00 -5.81409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85907e+04 -1.21267e+04 -7.86613e+04 2.05610e+04 -5.81003e+04 Temperature Pressure (bar) Constr. rmsd 3.17182e+02 8.88912e+01 1.98714e-04 DD step 2319999 load imb.: force 38.1% Step Time Lambda 2320000 46400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51129e+03 6.99809e+03 1.73735e+01 2.26775e+00 -5.82389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83098e+04 -1.20849e+04 -7.81046e+04 2.10787e+04 -5.70258e+04 Temperature Pressure (bar) Constr. rmsd 3.25168e+02 -9.99347e+01 1.99831e-04 DD step 2320999 load imb.: force 36.6% Step Time Lambda 2321000 46420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42503e+03 6.86946e+03 1.25728e+01 3.21638e+00 -5.83520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80701e+04 -1.19363e+04 -7.80481e+04 2.04425e+04 -5.76056e+04 Temperature Pressure (bar) Constr. rmsd 3.15354e+02 -4.63060e+01 1.81490e-04 DD step 2321999 load imb.: force 36.0% Step Time Lambda 2322000 46440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40674e+03 6.74822e+03 2.07904e+01 1.42833e+00 -5.80061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79489e+04 -1.20614e+04 -7.78392e+04 2.08837e+04 -5.69554e+04 Temperature Pressure (bar) Constr. rmsd 3.22160e+02 -1.23480e+02 1.90765e-04 DD step 2322999 load imb.: force 41.4% Step Time Lambda 2323000 46460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44939e+03 6.94470e+03 1.57116e+01 5.75941e+00 -5.81005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82453e+04 -1.21343e+04 -7.80645e+04 2.12878e+04 -5.67767e+04 Temperature Pressure (bar) Constr. rmsd 3.28393e+02 7.31694e+01 2.10085e-04 DD step 2323999 load imb.: force 37.3% Step Time Lambda 2324000 46480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41687e+03 6.89225e+03 1.42230e+01 4.35327e+00 -5.75103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79905e+04 -1.21486e+04 -7.73217e+04 2.10037e+04 -5.63180e+04 Temperature Pressure (bar) Constr. rmsd 3.24010e+02 -1.13886e+02 1.73899e-04 DD step 2324999 load imb.: force 37.7% Step Time Lambda 2325000 46500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37390e+03 6.63037e+03 1.39613e+01 3.24343e+00 -5.81111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79529e+04 -1.20104e+04 -7.80530e+04 2.08136e+04 -5.72394e+04 Temperature Pressure (bar) Constr. rmsd 3.21078e+02 -5.78120e+01 1.95257e-04 DD step 2325999 load imb.: force 35.2% Step Time Lambda 2326000 46520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59890e+03 6.78642e+03 1.49535e+01 3.92698e+00 -5.80228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83835e+04 -1.20912e+04 -7.80933e+04 2.04418e+04 -5.76515e+04 Temperature Pressure (bar) Constr. rmsd 3.15342e+02 -1.73601e+01 1.85637e-04 DD step 2326999 load imb.: force 38.0% Step Time Lambda 2327000 46540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29959e+03 6.87328e+03 1.43244e+01 8.72237e-01 -5.74185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77670e+04 -1.19218e+04 -7.69192e+04 2.11815e+04 -5.57377e+04 Temperature Pressure (bar) Constr. rmsd 3.26754e+02 3.42284e+01 2.07859e-04 DD step 2327999 load imb.: force 37.0% Step Time Lambda 2328000 46560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34340e+03 6.92480e+03 2.15227e+01 2.87882e-01 -5.79595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79995e+04 -1.19693e+04 -7.76382e+04 2.10267e+04 -5.66115e+04 Temperature Pressure (bar) Constr. rmsd 3.24366e+02 1.69737e+01 2.00931e-04 DD step 2328999 load imb.: force 51.3% Step Time Lambda 2329000 46580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35373e+03 6.95233e+03 3.37137e+01 3.23477e+00 -5.78927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84314e+04 -1.21455e+04 -7.81265e+04 2.08549e+04 -5.72717e+04 Temperature Pressure (bar) Constr. rmsd 3.21715e+02 9.24183e+01 1.83170e-04 DD step 2329999 load imb.: force 36.6% Step Time Lambda 2330000 46600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23394e+03 6.95389e+03 1.59602e+01 1.15823e+00 -5.79319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82341e+04 -1.19107e+04 -7.78718e+04 2.08016e+04 -5.70701e+04 Temperature Pressure (bar) Constr. rmsd 3.20893e+02 1.60027e+02 2.10542e-04 DD step 2330999 load imb.: force 43.0% Step Time Lambda 2331000 46620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51698e+03 6.89593e+03 2.84402e+01 2.55849e+00 -5.83509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84068e+04 -1.21615e+04 -7.84753e+04 2.01427e+04 -5.83326e+04 Temperature Pressure (bar) Constr. rmsd 3.10729e+02 5.74013e+01 1.93846e-04 DD step 2331999 load imb.: force 35.4% Step Time Lambda 2332000 46640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28941e+03 6.77263e+03 2.40491e+01 1.43135e+00 -5.81283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78608e+04 -1.19551e+04 -7.78567e+04 2.08978e+04 -5.69589e+04 Temperature Pressure (bar) Constr. rmsd 3.22376e+02 -1.48889e+02 2.00358e-04 DD step 2332999 load imb.: force 38.4% Step Time Lambda 2333000 46660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52505e+03 6.88838e+03 2.08198e+01 4.36252e+00 -5.73723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81210e+04 -1.22239e+04 -7.72785e+04 2.06184e+04 -5.66601e+04 Temperature Pressure (bar) Constr. rmsd 3.18067e+02 -1.64803e+01 1.79282e-04 DD step 2333999 load imb.: force 37.1% Step Time Lambda 2334000 46680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26307e+03 6.83229e+03 1.18313e+01 2.16281e+00 -5.78370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79674e+04 -1.19304e+04 -7.76255e+04 2.12793e+04 -5.63461e+04 Temperature Pressure (bar) Constr. rmsd 3.28263e+02 8.64692e+01 2.01068e-04 DD step 2334999 load imb.: force 37.2% Step Time Lambda 2335000 46700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42666e+03 6.90515e+03 3.15658e+01 6.49248e-01 -5.79732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85328e+04 -1.21459e+04 -7.82879e+04 2.05207e+04 -5.77672e+04 Temperature Pressure (bar) Constr. rmsd 3.16560e+02 -2.45703e+01 1.87436e-04 DD step 2335999 load imb.: force 34.5% Step Time Lambda 2336000 46720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42901e+03 7.13292e+03 3.35156e+01 6.63326e-01 -5.79947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86705e+04 -1.22690e+04 -7.83381e+04 2.03480e+04 -5.79901e+04 Temperature Pressure (bar) Constr. rmsd 3.13895e+02 4.73667e+01 1.80277e-04 DD step 2336999 load imb.: force 36.3% Step Time Lambda 2337000 46740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40997e+03 6.81459e+03 2.03248e+01 2.54709e+00 -5.83176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84115e+04 -1.19929e+04 -7.84746e+04 2.06211e+04 -5.78535e+04 Temperature Pressure (bar) Constr. rmsd 3.18108e+02 1.04030e+02 1.92367e-04 DD step 2337999 load imb.: force 44.6% Step Time Lambda 2338000 46760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24557e+03 7.07941e+03 2.34878e+01 5.09049e+00 -5.79000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84755e+04 -1.19813e+04 -7.80033e+04 2.07430e+04 -5.72602e+04 Temperature Pressure (bar) Constr. rmsd 3.19990e+02 -2.90428e+01 1.92292e-04 DD step 2338999 load imb.: force 41.4% Step Time Lambda 2339000 46780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30773e+03 6.87448e+03 1.43031e+01 2.71794e+00 -5.78071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79843e+04 -1.21136e+04 -7.77058e+04 2.05197e+04 -5.71860e+04 Temperature Pressure (bar) Constr. rmsd 3.16545e+02 -5.89734e+01 1.77966e-04 DD step 2339999 load imb.: force 39.6% Step Time Lambda 2340000 46800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36270e+03 7.00541e+03 2.00080e+01 3.73879e+00 -5.80869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85290e+04 -1.21221e+04 -7.83461e+04 2.11212e+04 -5.72249e+04 Temperature Pressure (bar) Constr. rmsd 3.25823e+02 -4.03721e+01 1.96184e-04 DD step 2340999 load imb.: force 39.3% Step Time Lambda 2341000 46820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41004e+03 6.82366e+03 2.32464e+01 1.84641e+00 -5.80134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82402e+04 -1.20640e+04 -7.80587e+04 2.11221e+04 -5.69366e+04 Temperature Pressure (bar) Constr. rmsd 3.25838e+02 1.19115e+01 2.08769e-04 DD step 2341999 load imb.: force 40.5% Step Time Lambda 2342000 46840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27277e+03 6.87875e+03 3.34384e+01 4.63638e+00 -5.77255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81972e+04 -1.20734e+04 -7.78066e+04 2.08995e+04 -5.69070e+04 Temperature Pressure (bar) Constr. rmsd 3.22404e+02 2.58830e+01 1.92062e-04 DD step 2342999 load imb.: force 36.9% Step Time Lambda 2343000 46860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39153e+03 6.87913e+03 8.02917e+00 2.91478e+00 -5.83184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75247e+04 -1.20068e+04 -7.75683e+04 1.98892e+04 -5.76791e+04 Temperature Pressure (bar) Constr. rmsd 3.06818e+02 -1.15210e+02 1.93851e-04 DD step 2343999 load imb.: force 40.1% Step Time Lambda 2344000 46880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34768e+03 6.84867e+03 1.55315e+01 3.46397e+00 -5.84286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80079e+04 -1.20176e+04 -7.82388e+04 2.10654e+04 -5.71734e+04 Temperature Pressure (bar) Constr. rmsd 3.24962e+02 -3.48678e+01 1.97834e-04 DD step 2344999 load imb.: force 35.5% Step Time Lambda 2345000 46900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48240e+03 6.93552e+03 1.98884e+01 3.81128e+00 -5.81890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78695e+04 -1.19122e+04 -7.75290e+04 2.08137e+04 -5.67153e+04 Temperature Pressure (bar) Constr. rmsd 3.21080e+02 -3.26826e+01 1.79947e-04 DD step 2345999 load imb.: force 36.1% Step Time Lambda 2346000 46920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41152e+03 6.85269e+03 2.20231e+01 5.45329e+00 -5.80044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82644e+04 -1.21090e+04 -7.80861e+04 2.07543e+04 -5.73318e+04 Temperature Pressure (bar) Constr. rmsd 3.20164e+02 1.27630e+01 1.90574e-04 DD step 2346999 load imb.: force 40.9% Step Time Lambda 2347000 46940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36537e+03 6.85386e+03 2.06805e+01 1.14579e+00 -5.80688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81481e+04 -1.20892e+04 -7.80651e+04 2.04769e+04 -5.75882e+04 Temperature Pressure (bar) Constr. rmsd 3.15884e+02 -2.49175e+01 1.85136e-04 DD step 2347999 load imb.: force 38.9% Step Time Lambda 2348000 46960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39307e+03 6.70669e+03 2.47498e+01 1.73758e+00 -5.78640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74406e+04 -1.20005e+04 -7.71788e+04 2.09031e+04 -5.62757e+04 Temperature Pressure (bar) Constr. rmsd 3.22458e+02 -3.10126e+01 1.98517e-04 DD step 2348999 load imb.: force 42.2% Step Time Lambda 2349000 46980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41672e+03 6.96508e+03 3.09957e+01 3.40144e+00 -5.79728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83487e+04 -1.20618e+04 -7.79672e+04 2.11231e+04 -5.68441e+04 Temperature Pressure (bar) Constr. rmsd 3.25852e+02 2.74977e+01 1.92968e-04 DD step 2349999 load imb.: force 35.3% Step Time Lambda 2350000 47000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42753e+03 6.76179e+03 1.48754e+01 4.54866e+00 -5.78325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77512e+04 -1.19747e+04 -7.73497e+04 2.05934e+04 -5.67563e+04 Temperature Pressure (bar) Constr. rmsd 3.17682e+02 4.62184e+01 1.88195e-04 DD step 2350999 load imb.: force 35.3% Step Time Lambda 2351000 47020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53114e+03 6.84932e+03 2.55052e+01 1.34593e+00 -5.79457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82860e+04 -1.21408e+04 -7.79652e+04 2.05325e+04 -5.74327e+04 Temperature Pressure (bar) Constr. rmsd 3.16742e+02 -2.89227e+01 1.79827e-04 DD step 2351999 load imb.: force 39.5% Step Time Lambda 2352000 47040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31702e+03 6.91077e+03 1.99751e+01 3.21341e+00 -5.77621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80476e+04 -1.19960e+04 -7.75546e+04 2.09626e+04 -5.65921e+04 Temperature Pressure (bar) Constr. rmsd 3.23376e+02 -4.74941e+01 1.84419e-04 DD step 2352999 load imb.: force 35.5% Step Time Lambda 2353000 47060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36548e+03 6.82196e+03 2.17024e+01 4.78290e+00 -5.77695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78728e+04 -1.20289e+04 -7.74572e+04 2.06972e+04 -5.67600e+04 Temperature Pressure (bar) Constr. rmsd 3.19282e+02 4.31426e+01 1.94972e-04 DD step 2353999 load imb.: force 39.1% Step Time Lambda 2354000 47080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25008e+03 6.91419e+03 3.30454e+01 1.89514e+00 -5.82749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82606e+04 -1.19606e+04 -7.82969e+04 2.07234e+04 -5.75736e+04 Temperature Pressure (bar) Constr. rmsd 3.19686e+02 8.13052e+01 2.05637e-04 DD step 2354999 load imb.: force 39.0% Step Time Lambda 2355000 47100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58452e+03 7.05961e+03 2.59125e+01 1.75479e+00 -5.82152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86607e+04 -1.21812e+04 -7.83853e+04 2.07529e+04 -5.76325e+04 Temperature Pressure (bar) Constr. rmsd 3.20141e+02 -2.14632e+01 1.96821e-04 DD step 2355999 load imb.: force 41.3% Step Time Lambda 2356000 47120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57084e+03 6.73599e+03 1.40762e+01 1.43455e+00 -5.76034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79916e+04 -1.19582e+04 -7.72309e+04 2.06913e+04 -5.65396e+04 Temperature Pressure (bar) Constr. rmsd 3.19192e+02 8.74328e+01 1.94287e-04 DD step 2356999 load imb.: force 44.9% Step Time Lambda 2357000 47140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27495e+03 6.89257e+03 5.52509e+00 3.96544e+00 -5.74496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82597e+04 -1.19038e+04 -7.74361e+04 2.06947e+04 -5.67413e+04 Temperature Pressure (bar) Constr. rmsd 3.19245e+02 8.64846e+00 1.86002e-04 DD step 2357999 load imb.: force 44.5% Step Time Lambda 2358000 47160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42608e+03 6.86294e+03 1.04185e+01 7.01522e+00 -5.81220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78981e+04 -1.18847e+04 -7.75983e+04 2.08581e+04 -5.67402e+04 Temperature Pressure (bar) Constr. rmsd 3.21764e+02 2.18051e+01 2.02070e-04 DD step 2358999 load imb.: force 40.6% Step Time Lambda 2359000 47180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37319e+03 6.92435e+03 1.39020e+01 2.32557e+00 -5.78003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84277e+04 -1.20547e+04 -7.79690e+04 2.11929e+04 -5.67761e+04 Temperature Pressure (bar) Constr. rmsd 3.26929e+02 -1.39519e+01 2.11704e-04 DD step 2359999 load imb.: force 40.4% Step Time Lambda 2360000 47200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61236e+03 6.90610e+03 1.37237e+01 2.87126e+00 -5.74933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82207e+04 -1.21183e+04 -7.72972e+04 2.06006e+04 -5.66966e+04 Temperature Pressure (bar) Constr. rmsd 3.17793e+02 2.62341e+01 1.87017e-04 DD step 2360999 load imb.: force 42.2% Step Time Lambda 2361000 47220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30778e+03 6.99745e+03 1.90919e+01 3.28740e-01 -5.81743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82197e+04 -1.20582e+04 -7.81276e+04 2.07171e+04 -5.74106e+04 Temperature Pressure (bar) Constr. rmsd 3.19589e+02 -8.12593e+00 2.04158e-04 DD step 2361999 load imb.: force 44.2% Step Time Lambda 2362000 47240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58877e+03 6.92343e+03 1.57425e+01 4.91389e+00 -5.77843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82347e+04 -1.20911e+04 -7.75772e+04 2.08938e+04 -5.66835e+04 Temperature Pressure (bar) Constr. rmsd 3.22315e+02 4.73166e+01 1.93845e-04 DD step 2362999 load imb.: force 35.9% Step Time Lambda 2363000 47260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32382e+03 6.91772e+03 2.53602e+01 1.75880e+00 -5.78798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82284e+04 -1.21388e+04 -7.79784e+04 2.11239e+04 -5.68545e+04 Temperature Pressure (bar) Constr. rmsd 3.25865e+02 -5.39350e+00 2.00184e-04 DD step 2363999 load imb.: force 41.4% Step Time Lambda 2364000 47280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39585e+03 6.81811e+03 1.36710e+01 5.15972e+00 -5.80995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77633e+04 -1.19532e+04 -7.75831e+04 2.07860e+04 -5.67971e+04 Temperature Pressure (bar) Constr. rmsd 3.20653e+02 9.63458e+01 2.17120e-04 DD step 2364999 load imb.: force 40.8% Step Time Lambda 2365000 47300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32345e+03 6.81797e+03 2.44094e+01 1.69795e+00 -5.79518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82811e+04 -1.19504e+04 -7.80157e+04 2.10706e+04 -5.69451e+04 Temperature Pressure (bar) Constr. rmsd 3.25042e+02 8.50128e+01 2.03590e-04 DD step 2365999 load imb.: force 35.8% Step Time Lambda 2366000 47320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44096e+03 7.01651e+03 2.14857e+01 2.57233e+00 -5.80363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84299e+04 -1.20711e+04 -7.80557e+04 2.12783e+04 -5.67774e+04 Temperature Pressure (bar) Constr. rmsd 3.28247e+02 -1.00998e+02 2.03855e-04 DD step 2366999 load imb.: force 34.9% Step Time Lambda 2367000 47340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37582e+03 6.96629e+03 7.77175e+00 4.12721e+00 -5.82874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80064e+04 -1.21404e+04 -7.80803e+04 2.06532e+04 -5.74271e+04 Temperature Pressure (bar) Constr. rmsd 3.18604e+02 -2.43864e+01 1.99955e-04 DD step 2367999 load imb.: force 37.7% Step Time Lambda 2368000 47360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59325e+03 6.83476e+03 2.57477e+01 8.82535e+00 -5.79297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79026e+04 -1.22267e+04 -7.75964e+04 2.06506e+04 -5.69458e+04 Temperature Pressure (bar) Constr. rmsd 3.18564e+02 -9.37645e+01 1.88467e-04 DD step 2368999 load imb.: force 49.2% Step Time Lambda 2369000 47380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37171e+03 6.96689e+03 1.96454e+01 4.63482e+00 -5.81631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83308e+04 -1.19552e+04 -7.80863e+04 2.07152e+04 -5.73711e+04 Temperature Pressure (bar) Constr. rmsd 3.19560e+02 5.03587e+01 1.98067e-04 DD step 2369999 load imb.: force 39.4% Step Time Lambda 2370000 47400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48616e+03 6.91758e+03 2.20404e+01 3.81010e+00 -5.76895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84955e+04 -1.21829e+04 -7.79383e+04 2.06988e+04 -5.72395e+04 Temperature Pressure (bar) Constr. rmsd 3.19307e+02 -7.00200e+01 2.15236e-04 DD step 2370999 load imb.: force 45.6% Step Time Lambda 2371000 47420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59815e+03 6.89835e+03 1.51400e+01 2.54655e+00 -5.78353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85787e+04 -1.21830e+04 -7.80828e+04 2.09481e+04 -5.71347e+04 Temperature Pressure (bar) Constr. rmsd 3.23154e+02 -1.82329e+01 1.93000e-04 DD step 2371999 load imb.: force 41.3% Step Time Lambda 2372000 47440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55532e+03 6.77186e+03 1.71742e+01 2.27755e+00 -5.79979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78162e+04 -1.19541e+04 -7.74215e+04 2.08401e+04 -5.65814e+04 Temperature Pressure (bar) Constr. rmsd 3.21487e+02 3.40916e+01 2.10298e-04 DD step 2372999 load imb.: force 41.2% Step Time Lambda 2373000 47460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25298e+03 6.95613e+03 1.46024e+01 4.37138e+00 -5.80210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82417e+04 -1.20205e+04 -7.80551e+04 2.05826e+04 -5.74725e+04 Temperature Pressure (bar) Constr. rmsd 3.17514e+02 1.64404e+01 1.99055e-04 DD step 2373999 load imb.: force 43.2% Step Time Lambda 2374000 47480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35966e+03 6.92646e+03 2.63151e+01 1.26408e+00 -5.75130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83436e+04 -1.20540e+04 -7.75970e+04 2.05168e+04 -5.70802e+04 Temperature Pressure (bar) Constr. rmsd 3.16499e+02 9.44322e+01 1.85845e-04 DD step 2374999 load imb.: force 33.9% Step Time Lambda 2375000 47500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39517e+03 6.95237e+03 1.36055e+01 1.54535e+00 -5.79911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82654e+04 -1.22155e+04 -7.81094e+04 2.10971e+04 -5.70123e+04 Temperature Pressure (bar) Constr. rmsd 3.25452e+02 4.53911e+01 1.92237e-04 DD step 2375999 load imb.: force 41.0% Step Time Lambda 2376000 47520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38578e+03 6.95632e+03 1.49969e+01 3.53896e+00 -5.76452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85342e+04 -1.21138e+04 -7.79326e+04 2.08351e+04 -5.70975e+04 Temperature Pressure (bar) Constr. rmsd 3.21409e+02 6.73020e+00 1.96072e-04 DD step 2376999 load imb.: force 40.0% Step Time Lambda 2377000 47540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44687e+03 6.85053e+03 1.86753e+01 1.39038e+00 -5.80543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78429e+04 -1.21231e+04 -7.77028e+04 2.07416e+04 -5.69612e+04 Temperature Pressure (bar) Constr. rmsd 3.19967e+02 1.52136e+01 2.04187e-04 DD step 2377999 load imb.: force 39.6% Step Time Lambda 2378000 47560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13910e+03 6.79898e+03 1.88858e+01 2.27482e+00 -5.77397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82243e+04 -1.20312e+04 -7.80360e+04 2.09310e+04 -5.71050e+04 Temperature Pressure (bar) Constr. rmsd 3.22890e+02 -4.79179e+01 2.06114e-04 DD step 2378999 load imb.: force 41.8% Step Time Lambda 2379000 47580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48948e+03 7.08625e+03 1.87205e+01 2.85271e+00 -5.75434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83079e+04 -1.20503e+04 -7.73043e+04 2.08330e+04 -5.64713e+04 Temperature Pressure (bar) Constr. rmsd 3.21377e+02 1.16849e+00 1.95297e-04 DD step 2379999 load imb.: force 45.2% Step Time Lambda 2380000 47600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52158e+03 6.85313e+03 1.88173e+01 3.20741e+00 -5.79963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81981e+04 -1.21151e+04 -7.79128e+04 2.07563e+04 -5.71565e+04 Temperature Pressure (bar) Constr. rmsd 3.20195e+02 9.59417e+01 1.87205e-04 DD step 2380999 load imb.: force 50.6% Step Time Lambda 2381000 47620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38284e+03 6.93952e+03 9.72823e+00 2.61354e+00 -5.82633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80488e+04 -1.20251e+04 -7.80025e+04 2.10691e+04 -5.69335e+04 Temperature Pressure (bar) Constr. rmsd 3.25019e+02 -5.50445e+01 2.13151e-04 DD step 2381999 load imb.: force 50.0% Step Time Lambda 2382000 47640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26492e+03 6.71218e+03 8.71913e+00 3.26766e+00 -5.82132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81144e+04 -1.18583e+04 -7.81969e+04 2.07103e+04 -5.74866e+04 Temperature Pressure (bar) Constr. rmsd 3.19484e+02 -2.29741e+01 2.02462e-04 DD step 2382999 load imb.: force 41.9% Step Time Lambda 2383000 47660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44034e+03 7.03920e+03 8.20658e+00 2.18709e+00 -5.82050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83250e+04 -1.22115e+04 -7.82516e+04 2.12555e+04 -5.69960e+04 Temperature Pressure (bar) Constr. rmsd 3.27896e+02 3.99975e+01 2.02346e-04 DD step 2383999 load imb.: force 46.4% Step Time Lambda 2384000 47680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34995e+03 6.82433e+03 2.62559e+01 7.69738e-01 -5.78017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80886e+04 -1.20272e+04 -7.77162e+04 2.11051e+04 -5.66111e+04 Temperature Pressure (bar) Constr. rmsd 3.25576e+02 -1.44699e+01 1.98822e-04 DD step 2384999 load imb.: force 39.7% Step Time Lambda 2385000 47700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38251e+03 6.92523e+03 2.78013e+01 2.05294e+00 -5.82962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79107e+04 -1.19538e+04 -7.78231e+04 2.07955e+04 -5.70276e+04 Temperature Pressure (bar) Constr. rmsd 3.20798e+02 -3.96364e+01 1.94944e-04 DD step 2385999 load imb.: force 48.1% Step Time Lambda 2386000 47720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31046e+03 7.08881e+03 1.87698e+01 1.51705e+00 -5.82289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87729e+04 -1.21264e+04 -7.87086e+04 2.06166e+04 -5.80920e+04 Temperature Pressure (bar) Constr. rmsd 3.18039e+02 7.79250e+01 2.05939e-04 DD step 2386999 load imb.: force 46.4% Step Time Lambda 2387000 47740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52518e+03 6.88106e+03 9.48299e+00 4.28802e+00 -5.73988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85691e+04 -1.21569e+04 -7.77048e+04 2.07317e+04 -5.69731e+04 Temperature Pressure (bar) Constr. rmsd 3.19814e+02 7.35820e+01 1.98112e-04 DD step 2387999 load imb.: force 40.8% Step Time Lambda 2388000 47760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29674e+03 7.06664e+03 9.78689e+00 3.05159e-01 -5.76640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82263e+04 -1.20104e+04 -7.75272e+04 2.03498e+04 -5.71774e+04 Temperature Pressure (bar) Constr. rmsd 3.13923e+02 2.04414e+00 1.81607e-04 DD step 2388999 load imb.: force 45.3% Step Time Lambda 2389000 47780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60958e+03 6.84912e+03 1.52968e+01 6.90885e-01 -5.80175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81208e+04 -1.21647e+04 -7.78283e+04 2.03729e+04 -5.74554e+04 Temperature Pressure (bar) Constr. rmsd 3.14280e+02 -8.66804e+00 1.92625e-04 DD step 2389999 load imb.: force 41.5% Step Time Lambda 2390000 47800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39770e+03 6.91751e+03 1.78418e+01 4.42171e+00 -5.75514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82775e+04 -1.20661e+04 -7.75576e+04 2.11494e+04 -5.64082e+04 Temperature Pressure (bar) Constr. rmsd 3.26258e+02 1.22670e+02 1.85530e-04 DD step 2390999 load imb.: force 41.1% Step Time Lambda 2391000 47820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47556e+03 6.80169e+03 2.60840e+01 1.37416e+00 -5.77365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85825e+04 -1.21242e+04 -7.81385e+04 2.09170e+04 -5.72215e+04 Temperature Pressure (bar) Constr. rmsd 3.22673e+02 2.81414e+01 2.19930e-04 DD step 2391999 load imb.: force 35.1% Step Time Lambda 2392000 47840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52692e+03 7.04638e+03 2.21198e+01 4.32022e+00 -5.77381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85304e+04 -1.21361e+04 -7.78049e+04 2.09653e+04 -5.68396e+04 Temperature Pressure (bar) Constr. rmsd 3.23418e+02 -6.48516e+01 1.84684e-04 DD step 2392999 load imb.: force 38.9% Step Time Lambda 2393000 47860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49981e+03 6.94465e+03 2.61225e+01 6.33869e+00 -5.77096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84547e+04 -1.21492e+04 -7.78366e+04 2.05601e+04 -5.72765e+04 Temperature Pressure (bar) Constr. rmsd 3.17168e+02 -8.46186e+00 1.98438e-04 DD step 2393999 load imb.: force 45.6% Step Time Lambda 2394000 47880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22339e+03 7.00189e+03 1.64440e+01 1.63261e+00 -5.76331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83176e+04 -1.19919e+04 -7.76992e+04 2.10203e+04 -5.66790e+04 Temperature Pressure (bar) Constr. rmsd 3.24267e+02 -5.41376e+01 2.12637e-04 DD step 2394999 load imb.: force 40.0% Step Time Lambda 2395000 47900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58053e+03 6.99988e+03 1.71871e+01 2.92443e+00 -5.81874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82169e+04 -1.22272e+04 -7.80309e+04 2.09897e+04 -5.70412e+04 Temperature Pressure (bar) Constr. rmsd 3.23795e+02 -1.15461e+02 2.04304e-04 DD step 2395999 load imb.: force 39.2% Step Time Lambda 2396000 47920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46626e+03 6.91588e+03 1.89296e+01 7.76189e-01 -5.76508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82750e+04 -1.21808e+04 -7.77048e+04 2.06430e+04 -5.70618e+04 Temperature Pressure (bar) Constr. rmsd 3.18446e+02 3.72329e+00 1.78828e-04 DD step 2396999 load imb.: force 38.5% Step Time Lambda 2397000 47940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52889e+03 6.80369e+03 2.38331e+01 1.04113e+00 -5.78706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78877e+04 -1.20558e+04 -7.74566e+04 2.07661e+04 -5.66904e+04 Temperature Pressure (bar) Constr. rmsd 3.20346e+02 -5.97476e+00 1.89797e-04 DD step 2397999 load imb.: force 41.4% Step Time Lambda 2398000 47960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24629e+03 6.84626e+03 1.92935e+01 1.94772e+00 -5.78976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82786e+04 -1.20179e+04 -7.80804e+04 2.06770e+04 -5.74033e+04 Temperature Pressure (bar) Constr. rmsd 3.18971e+02 4.51699e+01 1.99022e-04 DD step 2398999 load imb.: force 48.0% Step Time Lambda 2399000 47980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28468e+03 6.74627e+03 2.41552e+01 6.87058e+00 -5.82850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80603e+04 -1.19371e+04 -7.82205e+04 2.09472e+04 -5.72733e+04 Temperature Pressure (bar) Constr. rmsd 3.23139e+02 -4.13520e+01 1.96996e-04 DD step 2399999 load imb.: force 40.9% Step Time Lambda 2400000 48000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29180e+03 6.78203e+03 3.40442e+01 2.36269e+00 -5.76996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82043e+04 -1.19975e+04 -7.77911e+04 2.10732e+04 -5.67179e+04 Temperature Pressure (bar) Constr. rmsd 3.25083e+02 1.41897e+02 1.95092e-04 DD step 2400999 load imb.: force 51.9% Step Time Lambda 2401000 48020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43905e+03 6.91489e+03 2.73912e+01 3.63268e+00 -5.79226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78277e+04 -1.20352e+04 -7.74006e+04 2.04095e+04 -5.69911e+04 Temperature Pressure (bar) Constr. rmsd 3.14844e+02 7.38166e+01 1.68116e-04 DD step 2401999 load imb.: force 42.4% Step Time Lambda 2402000 48040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43224e+03 6.84569e+03 1.54023e+01 4.44942e+00 -5.78387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80940e+04 -1.21755e+04 -7.78105e+04 2.09726e+04 -5.68379e+04 Temperature Pressure (bar) Constr. rmsd 3.23531e+02 2.31146e+01 1.84255e-04 DD step 2402999 load imb.: force 37.3% Step Time Lambda 2403000 48060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28871e+03 6.87134e+03 1.69178e+01 7.52911e+00 -5.78347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81758e+04 -1.21785e+04 -7.80045e+04 2.09427e+04 -5.70618e+04 Temperature Pressure (bar) Constr. rmsd 3.23070e+02 -2.60673e+01 1.88005e-04 DD step 2403999 load imb.: force 37.2% Step Time Lambda 2404000 48080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31007e+03 7.04133e+03 3.71820e+01 3.45999e+00 -5.78047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86210e+04 -1.21535e+04 -7.81872e+04 2.08500e+04 -5.73372e+04 Temperature Pressure (bar) Constr. rmsd 3.21640e+02 -1.06805e+01 2.05397e-04 DD step 2404999 load imb.: force 40.3% Step Time Lambda 2405000 48100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43813e+03 6.94589e+03 1.92423e+01 2.80126e+00 -5.82020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83444e+04 -1.19917e+04 -7.81321e+04 2.03915e+04 -5.77406e+04 Temperature Pressure (bar) Constr. rmsd 3.14567e+02 -1.07943e+02 1.82150e-04 DD step 2405999 load imb.: force 39.3% Step Time Lambda 2406000 48120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23145e+03 7.00135e+03 2.22711e+01 4.00462e+00 -5.75457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81340e+04 -1.19498e+04 -7.73704e+04 2.08305e+04 -5.65399e+04 Temperature Pressure (bar) Constr. rmsd 3.21339e+02 1.47258e+02 2.15754e-04 DD step 2406999 load imb.: force 38.0% Step Time Lambda 2407000 48140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43329e+03 6.98562e+03 2.88147e+01 2.28692e+00 -5.77902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79355e+04 -1.20002e+04 -7.72758e+04 2.04881e+04 -5.67878e+04 Temperature Pressure (bar) Constr. rmsd 3.16057e+02 6.31701e+01 2.08916e-04 DD step 2407999 load imb.: force 36.8% Step Time Lambda 2408000 48160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36554e+03 7.14169e+03 2.02015e+01 2.66226e+00 -5.79874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87015e+04 -1.22081e+04 -7.83669e+04 2.07041e+04 -5.76627e+04 Temperature Pressure (bar) Constr. rmsd 3.19389e+02 3.43758e+01 1.96536e-04 DD step 2408999 load imb.: force 41.1% Step Time Lambda 2409000 48180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41407e+03 6.97345e+03 1.02019e+01 4.39427e+00 -5.79409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80008e+04 -1.21088e+04 -7.76485e+04 2.04664e+04 -5.71821e+04 Temperature Pressure (bar) Constr. rmsd 3.15721e+02 -9.64175e+01 1.93139e-04 DD step 2409999 load imb.: force 34.6% Step Time Lambda 2410000 48200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49287e+03 7.05622e+03 2.10506e+01 1.90987e+00 -5.77199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83794e+04 -1.22708e+04 -7.77980e+04 2.06743e+04 -5.71237e+04 Temperature Pressure (bar) Constr. rmsd 3.18929e+02 -2.71240e+01 2.11941e-04 DD step 2410999 load imb.: force 36.9% Step Time Lambda 2411000 48220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64402e+03 6.79401e+03 2.28857e+01 3.53695e+00 -5.76953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82071e+04 -1.20783e+04 -7.75163e+04 2.07551e+04 -5.67612e+04 Temperature Pressure (bar) Constr. rmsd 3.20176e+02 6.69325e+01 2.01688e-04 DD step 2411999 load imb.: force 38.1% Step Time Lambda 2412000 48240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31763e+03 6.91520e+03 2.28989e+01 1.27700e+00 -5.79890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83090e+04 -1.20016e+04 -7.80426e+04 2.08618e+04 -5.71808e+04 Temperature Pressure (bar) Constr. rmsd 3.21822e+02 -1.63743e+01 2.16701e-04 DD step 2412999 load imb.: force 36.2% Step Time Lambda 2413000 48260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42045e+03 6.83432e+03 2.12333e+01 3.22703e+00 -5.83111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81993e+04 -1.19323e+04 -7.81636e+04 2.08206e+04 -5.73429e+04 Temperature Pressure (bar) Constr. rmsd 3.21187e+02 -7.66348e+01 1.92398e-04 DD step 2413999 load imb.: force 36.6% Step Time Lambda 2414000 48280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34322e+03 6.82796e+03 1.75505e+01 2.21455e+00 -5.76828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82405e+04 -1.19984e+04 -7.77307e+04 2.02990e+04 -5.74318e+04 Temperature Pressure (bar) Constr. rmsd 3.13139e+02 1.23930e+02 1.91066e-04 DD step 2414999 load imb.: force 50.5% Step Time Lambda 2415000 48300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28961e+03 6.83302e+03 1.90751e+01 1.41313e+00 -5.82263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79194e+04 -1.19420e+04 -7.79447e+04 2.07637e+04 -5.71810e+04 Temperature Pressure (bar) Constr. rmsd 3.20308e+02 -5.79096e+01 2.05160e-04 DD step 2415999 load imb.: force 48.4% Step Time Lambda 2416000 48320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32031e+03 6.94106e+03 2.21955e+01 6.79043e+00 -5.77760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80087e+04 -1.19726e+04 -7.74669e+04 2.08352e+04 -5.66318e+04 Temperature Pressure (bar) Constr. rmsd 3.21411e+02 6.03110e+01 1.93125e-04 DD step 2416999 load imb.: force 35.5% Step Time Lambda 2417000 48340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50482e+03 7.08115e+03 1.75670e+01 3.10383e+00 -5.77638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85119e+04 -1.21971e+04 -7.78662e+04 2.10387e+04 -5.68275e+04 Temperature Pressure (bar) Constr. rmsd 3.24550e+02 3.84579e+01 1.96206e-04 DD step 2417999 load imb.: force 41.0% Step Time Lambda 2418000 48360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42777e+03 6.87329e+03 1.78065e+01 2.37515e+00 -5.82413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84409e+04 -1.21219e+04 -7.84828e+04 2.07033e+04 -5.77796e+04 Temperature Pressure (bar) Constr. rmsd 3.19376e+02 6.18578e+01 1.90163e-04 DD step 2418999 load imb.: force 46.7% Step Time Lambda 2419000 48380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24416e+03 6.95134e+03 1.41862e+01 1.78351e+00 -5.81828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84412e+04 -1.20646e+04 -7.84772e+04 2.09437e+04 -5.75335e+04 Temperature Pressure (bar) Constr. rmsd 3.23086e+02 -2.10673e+01 2.10668e-04 DD step 2419999 load imb.: force 36.8% Step Time Lambda 2420000 48400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29358e+03 6.75667e+03 1.47968e+01 1.53330e+00 -5.75585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76089e+04 -1.18949e+04 -7.69958e+04 2.08239e+04 -5.61719e+04 Temperature Pressure (bar) Constr. rmsd 3.21237e+02 3.62526e+01 1.95336e-04 DD step 2420999 load imb.: force 38.8% Step Time Lambda 2421000 48420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43418e+03 6.68461e+03 2.14965e+01 2.03125e+00 -5.76663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79242e+04 -1.19671e+04 -7.74153e+04 2.04033e+04 -5.70120e+04 Temperature Pressure (bar) Constr. rmsd 3.14748e+02 1.66869e+01 1.78638e-04 DD step 2421999 load imb.: force 38.9% Step Time Lambda 2422000 48440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59421e+03 6.93284e+03 4.26160e+01 1.82090e+00 -5.79415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81972e+04 -1.21637e+04 -7.77309e+04 2.08266e+04 -5.69044e+04 Temperature Pressure (bar) Constr. rmsd 3.21278e+02 -3.43004e+01 2.04031e-04 DD step 2422999 load imb.: force 36.3% Step Time Lambda 2423000 48460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49427e+03 6.70951e+03 2.49619e+01 1.20388e+00 -5.81007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77325e+04 -1.19921e+04 -7.75953e+04 2.05119e+04 -5.70834e+04 Temperature Pressure (bar) Constr. rmsd 3.16424e+02 -7.92421e+01 2.20341e-04 DD step 2423999 load imb.: force 36.7% Step Time Lambda 2424000 48480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35683e+03 6.75939e+03 1.86565e+01 4.71529e+00 -5.78098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76977e+04 -1.19292e+04 -7.72971e+04 2.06700e+04 -5.66271e+04 Temperature Pressure (bar) Constr. rmsd 3.18864e+02 7.20212e+01 1.96344e-04 DD step 2424999 load imb.: force 39.2% Step Time Lambda 2425000 48500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61320e+03 7.01103e+03 1.45455e+01 3.41292e+00 -5.78860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81307e+04 -1.21745e+04 -7.75490e+04 2.08632e+04 -5.66858e+04 Temperature Pressure (bar) Constr. rmsd 3.21843e+02 -1.14583e+01 1.87797e-04 DD step 2425999 load imb.: force 39.2% Step Time Lambda 2426000 48520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32796e+03 6.91844e+03 2.38673e+01 2.70811e+00 -5.74920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78532e+04 -1.19711e+04 -7.70433e+04 2.09017e+04 -5.61416e+04 Temperature Pressure (bar) Constr. rmsd 3.22437e+02 -8.28333e+01 1.94187e-04 DD step 2426999 load imb.: force 38.9% Step Time Lambda 2427000 48540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56406e+03 6.95137e+03 1.97685e+01 9.77189e-01 -5.82501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84034e+04 -1.21904e+04 -7.83076e+04 2.09266e+04 -5.73810e+04 Temperature Pressure (bar) Constr. rmsd 3.22822e+02 5.04377e+01 1.90455e-04 DD step 2427999 load imb.: force 41.5% Step Time Lambda 2428000 48560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34949e+03 6.87152e+03 1.59262e+01 4.92035e+00 -5.80235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84413e+04 -1.20299e+04 -7.82529e+04 2.09938e+04 -5.72590e+04 Temperature Pressure (bar) Constr. rmsd 3.23859e+02 1.22543e+02 1.92119e-04 DD step 2428999 load imb.: force 41.0% Step Time Lambda 2429000 48580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29517e+03 7.01382e+03 2.19263e+01 1.31999e+00 -5.81288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81172e+04 -1.21004e+04 -7.80141e+04 2.09403e+04 -5.70738e+04 Temperature Pressure (bar) Constr. rmsd 3.23033e+02 -1.79922e+02 1.89895e-04 DD step 2429999 load imb.: force 41.5% Step Time Lambda 2430000 48600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57143e+03 7.01115e+03 1.45005e+01 1.99348e+00 -5.75101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79500e+04 -1.21856e+04 -7.70466e+04 2.09603e+04 -5.60864e+04 Temperature Pressure (bar) Constr. rmsd 3.23341e+02 6.10102e+01 2.09998e-04 DD step 2430999 load imb.: force 56.6% Step Time Lambda 2431000 48620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31788e+03 6.90575e+03 2.04221e+01 8.94610e-01 -5.81658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82083e+04 -1.21010e+04 -7.82302e+04 2.07814e+04 -5.74488e+04 Temperature Pressure (bar) Constr. rmsd 3.20582e+02 4.35818e+01 2.01351e-04 DD step 2431999 load imb.: force 43.1% Step Time Lambda 2432000 48640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28757e+03 6.89262e+03 1.93133e+01 4.84304e+00 -5.77988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80612e+04 -1.20474e+04 -7.77031e+04 2.03355e+04 -5.73676e+04 Temperature Pressure (bar) Constr. rmsd 3.13703e+02 -4.44835e+01 1.93057e-04 DD step 2432999 load imb.: force 45.3% Step Time Lambda 2433000 48660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49003e+03 7.19113e+03 2.57093e+01 4.29298e+00 -5.76764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87226e+04 -1.19835e+04 -7.76713e+04 2.07226e+04 -5.69487e+04 Temperature Pressure (bar) Constr. rmsd 3.19674e+02 -2.18618e+01 1.92146e-04 DD step 2433999 load imb.: force 40.5% Step Time Lambda 2434000 48680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46665e+03 6.97897e+03 5.78005e+00 2.24306e+00 -5.85384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78632e+04 -1.19837e+04 -7.79316e+04 2.08914e+04 -5.70403e+04 Temperature Pressure (bar) Constr. rmsd 3.22278e+02 -1.75995e+01 1.96855e-04 DD step 2434999 load imb.: force 40.9% Step Time Lambda 2435000 48700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34260e+03 6.86539e+03 1.98346e+01 3.27804e+00 -5.79409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78800e+04 -1.18092e+04 -7.73990e+04 2.07155e+04 -5.66835e+04 Temperature Pressure (bar) Constr. rmsd 3.19565e+02 3.49955e+01 1.83900e-04 DD step 2435999 load imb.: force 46.6% Step Time Lambda 2436000 48720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19131e+03 6.95700e+03 1.09545e+01 4.52257e+00 -5.77442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84653e+04 -1.19627e+04 -7.80084e+04 2.06797e+04 -5.73287e+04 Temperature Pressure (bar) Constr. rmsd 3.19013e+02 4.97478e+01 1.84667e-04 DD step 2436999 load imb.: force 41.5% Step Time Lambda 2437000 48740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46733e+03 7.01454e+03 1.99395e+01 6.44597e+00 -5.76515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84358e+04 -1.20231e+04 -7.76021e+04 2.05490e+04 -5.70531e+04 Temperature Pressure (bar) Constr. rmsd 3.16997e+02 -2.66966e+01 1.85529e-04 DD step 2437999 load imb.: force 43.0% Step Time Lambda 2438000 48760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36172e+03 6.82290e+03 2.87857e+01 3.02213e+00 -5.80689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82689e+04 -1.20683e+04 -7.81896e+04 2.08365e+04 -5.73532e+04 Temperature Pressure (bar) Constr. rmsd 3.21431e+02 -4.14189e+01 1.96155e-04 DD step 2438999 load imb.: force 50.0% Step Time Lambda 2439000 48780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24518e+03 7.07698e+03 1.99904e+01 1.29513e+00 -5.75659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85738e+04 -1.21177e+04 -7.79141e+04 2.05078e+04 -5.74063e+04 Temperature Pressure (bar) Constr. rmsd 3.16360e+02 -1.27657e+02 1.86984e-04 DD step 2439999 load imb.: force 38.0% Step Time Lambda 2440000 48800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47879e+03 6.88997e+03 3.13692e+01 5.13689e+00 -5.79002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82528e+04 -1.20677e+04 -7.78154e+04 2.08655e+04 -5.69499e+04 Temperature Pressure (bar) Constr. rmsd 3.21879e+02 -9.33228e-02 1.85202e-04 DD step 2440999 load imb.: force 41.6% Step Time Lambda 2441000 48820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39134e+03 6.73346e+03 1.26678e+01 1.69538e+00 -5.80708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79554e+04 -1.20667e+04 -7.79537e+04 2.10145e+04 -5.69393e+04 Temperature Pressure (bar) Constr. rmsd 3.24177e+02 -4.59266e+01 2.06376e-04 DD step 2441999 load imb.: force 41.1% Step Time Lambda 2442000 48840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36921e+03 6.81654e+03 1.52680e+01 5.28665e+00 -5.78899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79071e+04 -1.19949e+04 -7.75856e+04 2.11275e+04 -5.64582e+04 Temperature Pressure (bar) Constr. rmsd 3.25920e+02 -1.81977e+01 1.88330e-04 DD step 2442999 load imb.: force 41.5% Step Time Lambda 2443000 48860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35178e+03 6.79163e+03 3.51171e+01 1.46029e+00 -5.79148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78066e+04 -1.19691e+04 -7.75106e+04 2.06406e+04 -5.68700e+04 Temperature Pressure (bar) Constr. rmsd 3.18409e+02 4.00052e+01 1.82240e-04 DD step 2443999 load imb.: force 42.8% Step Time Lambda 2444000 48880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41254e+03 6.90471e+03 2.08479e+01 2.03130e+00 -5.78765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81244e+04 -1.20736e+04 -7.77344e+04 2.08828e+04 -5.68516e+04 Temperature Pressure (bar) Constr. rmsd 3.22145e+02 -3.86954e+01 2.06499e-04 DD step 2444999 load imb.: force 38.9% Step Time Lambda 2445000 48900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44822e+03 6.92628e+03 1.66118e+01 2.58424e+00 -5.78100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79996e+04 -1.19531e+04 -7.73690e+04 2.07553e+04 -5.66137e+04 Temperature Pressure (bar) Constr. rmsd 3.20178e+02 1.79995e+01 2.06284e-04 DD step 2445999 load imb.: force 38.6% Step Time Lambda 2446000 48920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54702e+03 6.88435e+03 1.13600e+01 2.24014e+00 -5.75492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78316e+04 -1.21082e+04 -7.70439e+04 2.10030e+04 -5.60410e+04 Temperature Pressure (bar) Constr. rmsd 3.24000e+02 -6.95048e+01 1.94141e-04 DD step 2446999 load imb.: force 39.8% Step Time Lambda 2447000 48940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52144e+03 6.95014e+03 3.30899e+01 1.07065e+00 -5.78812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83374e+04 -1.21601e+04 -7.78730e+04 2.12167e+04 -5.66562e+04 Temperature Pressure (bar) Constr. rmsd 3.27297e+02 3.89143e+01 1.98713e-04 DD step 2447999 load imb.: force 36.0% Step Time Lambda 2448000 48960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58211e+03 6.93894e+03 1.19617e+01 1.36541e+00 -5.81929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80142e+04 -1.21009e+04 -7.77735e+04 2.08644e+04 -5.69091e+04 Temperature Pressure (bar) Constr. rmsd 3.21862e+02 2.03743e+01 1.91477e-04 DD step 2448999 load imb.: force 42.4% Step Time Lambda 2449000 48980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38655e+03 6.89975e+03 2.78383e+01 2.36639e+00 -5.77428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78415e+04 -1.19359e+04 -7.72037e+04 2.05216e+04 -5.66821e+04 Temperature Pressure (bar) Constr. rmsd 3.16573e+02 -1.97370e+00 1.76466e-04 DD step 2449999 load imb.: force 38.0% Step Time Lambda 2450000 49000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45953e+03 6.85808e+03 1.17769e+01 1.77947e+00 -5.75164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77575e+04 -1.20032e+04 -7.69459e+04 2.06109e+04 -5.63350e+04 Temperature Pressure (bar) Constr. rmsd 3.17951e+02 -2.54254e+01 2.02264e-04 DD step 2450999 load imb.: force 35.2% Step Time Lambda 2451000 49020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48964e+03 6.85464e+03 1.29500e+01 1.53341e+00 -5.79294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85252e+04 -1.21130e+04 -7.82089e+04 2.07222e+04 -5.74866e+04 Temperature Pressure (bar) Constr. rmsd 3.19669e+02 3.28980e+01 2.09285e-04 DD step 2451999 load imb.: force 36.5% Step Time Lambda 2452000 49040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43124e+03 6.89399e+03 1.61116e+01 8.83923e-01 -5.78561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83624e+04 -1.20485e+04 -7.79249e+04 2.01074e+04 -5.78175e+04 Temperature Pressure (bar) Constr. rmsd 3.10184e+02 -3.24716e+00 1.86469e-04 DD step 2452999 load imb.: force 43.7% Step Time Lambda 2453000 49060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37258e+03 6.96407e+03 1.48592e+01 3.65671e+00 -5.75165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87168e+04 -1.20964e+04 -7.79746e+04 2.10448e+04 -5.69298e+04 Temperature Pressure (bar) Constr. rmsd 3.24645e+02 3.89276e+01 1.93941e-04 DD step 2453999 load imb.: force 39.9% Step Time Lambda 2454000 49080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36428e+03 7.00779e+03 8.45823e+00 9.48769e-01 -5.77532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80747e+04 -1.19488e+04 -7.73952e+04 2.07461e+04 -5.66491e+04 Temperature Pressure (bar) Constr. rmsd 3.20037e+02 -8.16897e+01 2.32400e-04 DD step 2454999 load imb.: force 37.6% Step Time Lambda 2455000 49100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37351e+03 6.83266e+03 1.14112e+01 1.98200e+00 -5.76464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85322e+04 -1.20861e+04 -7.80451e+04 2.09129e+04 -5.71322e+04 Temperature Pressure (bar) Constr. rmsd 3.22610e+02 3.12451e+01 1.85064e-04 DD step 2455999 load imb.: force 36.3% Step Time Lambda 2456000 49120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43526e+03 6.93315e+03 1.40451e+01 6.12469e-01 -5.79578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83152e+04 -1.21869e+04 -7.80768e+04 2.11786e+04 -5.68982e+04 Temperature Pressure (bar) Constr. rmsd 3.26709e+02 4.20975e+01 1.93497e-04 DD step 2456999 load imb.: force 37.1% Step Time Lambda 2457000 49140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55600e+03 6.93528e+03 2.64819e+01 2.33200e+00 -5.80761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80585e+04 -1.20122e+04 -7.76267e+04 2.11958e+04 -5.64308e+04 Temperature Pressure (bar) Constr. rmsd 3.26975e+02 1.51681e+01 2.06586e-04 DD step 2457999 load imb.: force 42.4% Step Time Lambda 2458000 49160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62149e+03 6.82736e+03 1.38864e+01 2.56133e+00 -5.81437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77655e+04 -1.20153e+04 -7.74592e+04 2.07593e+04 -5.66999e+04 Temperature Pressure (bar) Constr. rmsd 3.20241e+02 -2.53305e+01 1.94063e-04 DD step 2458999 load imb.: force 39.1% Step Time Lambda 2459000 49180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49073e+03 6.78937e+03 9.45947e+00 3.15058e+00 -5.79479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84237e+04 -1.20653e+04 -7.81441e+04 2.05485e+04 -5.75956e+04 Temperature Pressure (bar) Constr. rmsd 3.16989e+02 1.77500e+00 1.94051e-04 DD step 2459999 load imb.: force 37.2% Step Time Lambda 2460000 49200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28590e+03 6.74852e+03 1.68876e+01 5.68611e+00 -5.82020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78544e+04 -1.20047e+04 -7.80042e+04 2.08370e+04 -5.71672e+04 Temperature Pressure (bar) Constr. rmsd 3.21439e+02 -6.65507e+01 2.02326e-04 DD step 2460999 load imb.: force 47.1% Step Time Lambda 2461000 49220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47355e+03 6.77873e+03 2.15191e+01 3.55472e+00 -5.79401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81675e+04 -1.21459e+04 -7.79762e+04 2.09419e+04 -5.70343e+04 Temperature Pressure (bar) Constr. rmsd 3.23058e+02 -2.31363e+01 1.88441e-04 DD step 2461999 load imb.: force 43.5% Step Time Lambda 2462000 49240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37904e+03 6.99032e+03 1.94051e+01 4.08681e+00 -5.78908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87332e+04 -1.21146e+04 -7.83458e+04 2.08193e+04 -5.75265e+04 Temperature Pressure (bar) Constr. rmsd 3.21166e+02 -8.44798e+01 1.88687e-04 DD step 2462999 load imb.: force 40.7% Step Time Lambda 2463000 49260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33769e+03 6.89465e+03 2.30860e+01 3.07613e+00 -5.79726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82868e+04 -1.21040e+04 -7.81048e+04 2.02494e+04 -5.78554e+04 Temperature Pressure (bar) Constr. rmsd 3.12375e+02 -5.14852e+00 1.93330e-04 DD step 2463999 load imb.: force 37.3% Step Time Lambda 2464000 49280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45860e+03 7.02541e+03 2.13855e+01 2.14533e+00 -5.79188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83336e+04 -1.21702e+04 -7.79151e+04 2.09878e+04 -5.69274e+04 Temperature Pressure (bar) Constr. rmsd 3.23765e+02 3.04901e+01 1.82939e-04 DD step 2464999 load imb.: force 44.6% Step Time Lambda 2465000 49300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43533e+03 7.01132e+03 1.04614e+01 1.20119e+00 -5.82412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83642e+04 -1.20189e+04 -7.81660e+04 2.05448e+04 -5.76213e+04 Temperature Pressure (bar) Constr. rmsd 3.16931e+02 -6.55447e+00 2.01480e-04 DD step 2465999 load imb.: force 39.4% Step Time Lambda 2466000 49320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28214e+03 7.07421e+03 1.99727e+01 3.49220e+00 -5.81898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80062e+04 -1.20419e+04 -7.78581e+04 2.09083e+04 -5.69498e+04 Temperature Pressure (bar) Constr. rmsd 3.22539e+02 -4.89707e+01 2.14159e-04 DD step 2466999 load imb.: force 39.3% Step Time Lambda 2467000 49340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42937e+03 6.86375e+03 1.35872e+01 1.70456e+00 -5.81485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83446e+04 -1.20331e+04 -7.82178e+04 2.05563e+04 -5.76615e+04 Temperature Pressure (bar) Constr. rmsd 3.17109e+02 -1.90114e+01 1.83842e-04 DD step 2467999 load imb.: force 38.8% Step Time Lambda 2468000 49360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30195e+03 7.06404e+03 1.67113e+01 4.13532e+00 -5.80704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81878e+04 -1.20369e+04 -7.79083e+04 2.05968e+04 -5.73116e+04 Temperature Pressure (bar) Constr. rmsd 3.17733e+02 -1.49151e+02 1.92943e-04 DD step 2468999 load imb.: force 45.9% Step Time Lambda 2469000 49380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37274e+03 7.13657e+03 1.62554e+01 2.65336e+00 -5.80599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87273e+04 -1.21236e+04 -7.83825e+04 2.10609e+04 -5.73216e+04 Temperature Pressure (bar) Constr. rmsd 3.24893e+02 -4.15757e+01 1.94781e-04 DD step 2469999 load imb.: force 34.2% Step Time Lambda 2470000 49400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33495e+03 6.79332e+03 2.20782e+01 4.08317e+00 -5.81813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81352e+04 -1.19891e+04 -7.81513e+04 2.05687e+04 -5.75826e+04 Temperature Pressure (bar) Constr. rmsd 3.17301e+02 -2.37939e+01 1.83639e-04 DD step 2470999 load imb.: force 42.7% Step Time Lambda 2471000 49420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46698e+03 6.83243e+03 2.08164e+01 2.36794e+00 -5.82550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84144e+04 -1.19570e+04 -7.83038e+04 2.02535e+04 -5.80503e+04 Temperature Pressure (bar) Constr. rmsd 3.12438e+02 1.22761e+01 2.00153e-04 DD step 2471999 load imb.: force 39.5% Step Time Lambda 2472000 49440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47178e+03 6.78070e+03 4.70728e+00 1.74377e+00 -5.81083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77945e+04 -1.18826e+04 -7.75265e+04 2.06359e+04 -5.68906e+04 Temperature Pressure (bar) Constr. rmsd 3.18338e+02 -2.60288e+01 1.89772e-04 DD step 2472999 load imb.: force 38.3% Step Time Lambda 2473000 49460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31248e+03 6.92369e+03 4.96376e+00 3.83927e+00 -5.78045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81851e+04 -1.19667e+04 -7.77113e+04 2.05775e+04 -5.71338e+04 Temperature Pressure (bar) Constr. rmsd 3.17436e+02 -2.26307e+01 2.15268e-04 DD step 2473999 load imb.: force 39.6% Step Time Lambda 2474000 49480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47391e+03 6.91352e+03 2.12390e+01 7.15164e-01 -5.81139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79974e+04 -1.21103e+04 -7.78122e+04 2.09185e+04 -5.68937e+04 Temperature Pressure (bar) Constr. rmsd 3.22697e+02 -2.39758e+01 1.91465e-04 DD step 2474999 load imb.: force 41.9% Step Time Lambda 2475000 49500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41254e+03 6.93874e+03 1.97110e+01 3.62305e+00 -5.78095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82390e+04 -1.20118e+04 -7.76857e+04 2.07908e+04 -5.68948e+04 Temperature Pressure (bar) Constr. rmsd 3.20727e+02 2.83215e+01 1.83394e-04 DD step 2475999 load imb.: force 39.6% Step Time Lambda 2476000 49520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57428e+03 6.85358e+03 2.14638e+01 1.51844e+00 -5.79018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78972e+04 -1.21478e+04 -7.74959e+04 2.04008e+04 -5.70952e+04 Temperature Pressure (bar) Constr. rmsd 3.14710e+02 6.42829e+00 1.91619e-04 DD step 2476999 load imb.: force 48.3% Step Time Lambda 2477000 49540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33760e+03 6.87113e+03 2.24910e+01 2.65542e+00 -5.78727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82696e+04 -1.20663e+04 -7.79747e+04 2.12764e+04 -5.66983e+04 Temperature Pressure (bar) Constr. rmsd 3.28218e+02 -5.31411e+01 2.02415e-04 DD step 2477999 load imb.: force 38.5% Step Time Lambda 2478000 49560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36642e+03 7.04420e+03 2.17631e+01 2.47879e+00 -5.76202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83673e+04 -1.21075e+04 -7.76602e+04 2.05900e+04 -5.70702e+04 Temperature Pressure (bar) Constr. rmsd 3.17629e+02 6.28102e+01 1.97944e-04 DD step 2478999 load imb.: force 44.6% Step Time Lambda 2479000 49580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34054e+03 6.91439e+03 1.80077e+01 1.79592e+00 -5.81910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84220e+04 -1.20203e+04 -7.83586e+04 2.11282e+04 -5.72304e+04 Temperature Pressure (bar) Constr. rmsd 3.25932e+02 1.04718e+02 2.03790e-04 DD step 2479999 load imb.: force 39.0% Step Time Lambda 2480000 49600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37836e+03 6.97126e+03 1.36556e+01 4.27953e+00 -5.77895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81560e+04 -1.19985e+04 -7.75764e+04 2.11432e+04 -5.64332e+04 Temperature Pressure (bar) Constr. rmsd 3.26162e+02 -5.59070e+01 1.92129e-04 DD step 2480999 load imb.: force 37.8% Step Time Lambda 2481000 49620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45357e+03 6.94209e+03 3.07483e+01 1.33278e+00 -5.85761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80903e+04 -1.20624e+04 -7.83010e+04 2.09325e+04 -5.73686e+04 Temperature Pressure (bar) Constr. rmsd 3.22912e+02 -2.17892e+01 1.92710e-04 DD step 2481999 load imb.: force 47.6% Step Time Lambda 2482000 49640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17600e+03 6.96561e+03 1.58529e+01 8.80122e-01 -5.79003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80432e+04 -1.19893e+04 -7.77744e+04 2.08092e+04 -5.69652e+04 Temperature Pressure (bar) Constr. rmsd 3.21010e+02 3.82677e+01 1.82879e-04 DD step 2482999 load imb.: force 45.1% Step Time Lambda 2483000 49660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37195e+03 6.98184e+03 1.47116e+01 1.02446e+01 -5.80278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84458e+04 -1.20826e+04 -7.81773e+04 2.06570e+04 -5.75203e+04 Temperature Pressure (bar) Constr. rmsd 3.18662e+02 1.72058e+01 2.03478e-04 DD step 2483999 load imb.: force 35.2% Step Time Lambda 2484000 49680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25121e+03 6.70275e+03 8.66045e+00 3.69448e+00 -5.81052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76250e+04 -1.18767e+04 -7.76406e+04 2.05088e+04 -5.71317e+04 Temperature Pressure (bar) Constr. rmsd 3.16377e+02 2.26794e+00 1.83398e-04 DD step 2484999 load imb.: force 42.8% Step Time Lambda 2485000 49700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39860e+03 6.94097e+03 2.61669e+01 2.15825e+00 -5.81393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80473e+04 -1.20713e+04 -7.78900e+04 2.05453e+04 -5.73447e+04 Temperature Pressure (bar) Constr. rmsd 3.16939e+02 -1.05530e+02 1.90935e-04 DD step 2485999 load imb.: force 41.6% Step Time Lambda 2486000 49720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53388e+03 6.96779e+03 1.61766e+01 5.96788e+00 -5.77560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83679e+04 -1.21939e+04 -7.77939e+04 2.07702e+04 -5.70237e+04 Temperature Pressure (bar) Constr. rmsd 3.20409e+02 1.61682e+01 1.90110e-04 DD step 2486999 load imb.: force 37.1% Step Time Lambda 2487000 49740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24248e+03 6.92521e+03 1.66477e+01 3.44596e+00 -5.85674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81453e+04 -1.19981e+04 -7.85231e+04 2.09678e+04 -5.75553e+04 Temperature Pressure (bar) Constr. rmsd 3.23457e+02 -6.81929e+01 1.97844e-04 DD step 2487999 load imb.: force 40.3% Step Time Lambda 2488000 49760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55636e+03 7.10812e+03 2.46256e+01 3.81105e+00 -5.78062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84521e+04 -1.22029e+04 -7.77682e+04 2.03920e+04 -5.73762e+04 Temperature Pressure (bar) Constr. rmsd 3.14574e+02 -1.09213e+02 2.04445e-04 DD step 2488999 load imb.: force 43.6% Step Time Lambda 2489000 49780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37301e+03 6.88517e+03 1.32180e+01 2.37534e+00 -5.80843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81967e+04 -1.21052e+04 -7.81124e+04 2.07846e+04 -5.73277e+04 Temperature Pressure (bar) Constr. rmsd 3.20631e+02 -6.04401e+01 1.95078e-04 DD step 2489999 load imb.: force 41.4% Step Time Lambda 2490000 49800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.85116e+03 7.13170e+03 1.04236e+01 2.62609e+00 -5.78446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83180e+04 -1.22840e+04 -7.74506e+04 2.09216e+04 -5.65289e+04 Temperature Pressure (bar) Constr. rmsd 3.22745e+02 7.28081e+01 2.00653e-04 DD step 2490999 load imb.: force 34.7% Step Time Lambda 2491000 49820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56187e+03 6.84094e+03 2.05721e+01 3.26718e+00 -5.77314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82069e+04 -1.21478e+04 -7.76594e+04 2.04750e+04 -5.71844e+04 Temperature Pressure (bar) Constr. rmsd 3.15855e+02 -9.68679e+01 2.04752e-04 DD step 2491999 load imb.: force 39.4% Step Time Lambda 2492000 49840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30827e+03 7.06265e+03 4.92512e+00 1.34250e+00 -5.79614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82129e+04 -1.20608e+04 -7.78579e+04 2.04992e+04 -5.73587e+04 Temperature Pressure (bar) Constr. rmsd 3.16228e+02 -1.10402e+02 1.88343e-04 DD step 2492999 load imb.: force 37.3% Step Time Lambda 2493000 49860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50716e+03 6.85943e+03 1.71973e+01 6.71967e+00 -5.77584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81541e+04 -1.20912e+04 -7.76132e+04 2.04852e+04 -5.71281e+04 Temperature Pressure (bar) Constr. rmsd 3.16012e+02 4.48624e+01 1.77279e-04 DD step 2493999 load imb.: force 45.1% Step Time Lambda 2494000 49880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29734e+03 6.72746e+03 2.97966e+01 2.17890e+00 -5.82361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82324e+04 -1.19730e+04 -7.83847e+04 2.06027e+04 -5.77820e+04 Temperature Pressure (bar) Constr. rmsd 3.17824e+02 -3.00679e+01 1.88524e-04 DD step 2494999 load imb.: force 39.5% Step Time Lambda 2495000 49900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49483e+03 6.87750e+03 1.44370e+01 3.74218e+00 -5.78399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78680e+04 -1.20405e+04 -7.73579e+04 2.04784e+04 -5.68795e+04 Temperature Pressure (bar) Constr. rmsd 3.15907e+02 -7.26060e+01 1.99454e-04 DD step 2495999 load imb.: force 38.1% Step Time Lambda 2496000 49920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19889e+03 6.93605e+03 1.97878e+01 6.22145e+00 -5.74826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83614e+04 -1.20223e+04 -7.77053e+04 2.06817e+04 -5.70236e+04 Temperature Pressure (bar) Constr. rmsd 3.19043e+02 9.11633e+01 1.96277e-04 DD step 2496999 load imb.: force 40.9% Step Time Lambda 2497000 49940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53593e+03 6.83385e+03 1.96070e+01 4.53450e+00 -5.80122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82946e+04 -1.21843e+04 -7.80973e+04 2.07433e+04 -5.73540e+04 Temperature Pressure (bar) Constr. rmsd 3.19993e+02 -7.41944e+01 1.85035e-04 DD step 2497999 load imb.: force 40.9% Step Time Lambda 2498000 49960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51105e+03 6.93054e+03 2.80889e+01 2.41365e+00 -5.83580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79319e+04 -1.20982e+04 -7.79160e+04 2.09260e+04 -5.69900e+04 Temperature Pressure (bar) Constr. rmsd 3.22812e+02 5.26827e+00 1.88793e-04 DD step 2498999 load imb.: force 40.7% Step Time Lambda 2499000 49980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46824e+03 6.85058e+03 1.51634e+01 1.34327e+00 -5.81876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81041e+04 -1.19924e+04 -7.79487e+04 2.07197e+04 -5.72290e+04 Temperature Pressure (bar) Constr. rmsd 3.19630e+02 -4.32965e+01 1.90594e-04 DD step 2499999 load imb.: force 38.3% Step Time Lambda 2500000 50000.00000 0.00000 Writing checkpoint, step 2500000 at Fri Dec 19 18:58:38 2014 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52800e+03 6.93523e+03 2.25107e+01 1.78189e+00 -5.82466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81936e+04 -1.21485e+04 -7.81012e+04 2.07915e+04 -5.73097e+04 Temperature Pressure (bar) Constr. rmsd 3.20737e+02 -3.84578e+00 1.89313e-04 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 2500001 steps using 25001 frames Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40913e+03 6.91922e+03 1.98983e+01 2.85750e+00 -5.78192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81657e+04 -1.20542e+04 -7.76880e+04 2.07707e+04 -5.69173e+04 Temperature Pressure (bar) Constr. rmsd 3.20417e+02 9.30343e-01 0.00000e+00 Box-X Box-Y Box-Z 7.10323e+00 7.10323e+00 7.10323e+00 Total Virial (kJ/mol) 7.02732e+03 1.36288e+01 -8.84004e+00 1.36288e+01 7.04649e+03 6.94237e+00 -8.84006e+00 6.94235e+00 6.67188e+03 Pressure (bar) -9.99314e+00 -1.18117e+00 7.88970e-01 -1.18117e+00 -1.17164e+01 -6.84428e-01 7.88972e-01 -6.84426e-01 2.45006e+01 Epot (kJ/mol) Coul-SR LJ-SR Protein-Protein 2.04171e-01 -4.27655e+02 Protein-POPC -9.43491e+01 -6.28269e+02 Protein-PW_CL- -1.86689e+02 -2.96609e+02 POPC-POPC -1.16018e+03 -2.13795e+04 POPC-PW_CL- -4.89612e+03 -1.07888e+04 PW_CL--PW_CL- -1.18286e+04 -2.42984e+04 T-Protein T-POPC T-PW_CL- 3.21122e+02 3.19945e+02 3.20634e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB VdW [V&F] 169585.001688 169585.002 0.0 NB VdW [F] 14548899.123544 14548899.124 3.3 NB Elec. [V&F] 132821.809120 132821.809 0.0 NB Elec. [F] 12698206.944533 12698206.945 2.9 NB VdW & Elec. [V&F] 2819.124050 2819.124 0.0 NB VdW & Elec. [F] 239173.374349 239173.374 0.1 Calc Weights 46575.018630 1676700.671 0.4 Spread Q Bspline 993600.397440 1987200.795 0.5 Gather F Bspline 993600.397440 5961602.385 1.4 3D-FFT 48552424.420962 388419395.368 88.2 Solve PME 128000.051200 8192003.277 1.9 NS-Pairs 190210.787713 3994426.542 0.9 Reset In Box 1606.003212 4818.010 0.0 CG-CoM 3105.012420 9315.037 0.0 Bonds 3877.501551 228772.592 0.1 Angles 6735.002694 1131480.453 0.3 Propers 35.000014 8015.003 0.0 Impropers 10.000004 2080.001 0.0 Virial 3825.007650 68850.138 0.0 Stop-CM 155.262420 1552.624 0.0 Calc-Ekin 6210.012420 167670.335 0.0 Lincs 7653.083396 459185.004 0.1 Lincs-Mat 47167.511808 188670.047 0.0 Constraint-V 15306.160640 122449.285 0.0 Constraint-Vir 1530.617904 36734.830 0.0 ----------------------------------------------------------------------------- Total 440452427.772 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 15431.2 av. #atoms communicated per step for LINCS: 2 x 31.8 Average load imbalance: 41.4 % Part of the total run time spent waiting due to load imbalance: 2.4 % R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 32 1 500001 196.635 14472.138 2.8 DD comm. load 32 1 5001 0.026 1.942 0.0 Neighbor search 32 1 500001 293.491 21600.624 4.2 Comm. coord. 32 1 2500001 76.771 5650.263 1.1 Force 32 1 2500001 504.553 37134.530 7.3 Wait + Comm. F 32 1 2500001 60.014 4416.939 0.9 PME mesh 32 1 2500001 5647.224 415629.624 81.3 Write traj. 32 1 508 0.042 3.061 0.0 Update 32 1 2500001 38.118 2805.415 0.5 Constraints 32 1 2500001 72.675 5348.775 1.0 Comm. energies 32 1 500001 28.412 2091.112 0.4 Rest 32 28.648 2108.471 0.4 ----------------------------------------------------------------------------- Total 32 6946.607 511262.894 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 32 1 5000002 422.529 31097.711 6.1 PME spread/gather 32 1 5000002 632.830 46575.599 9.1 PME 3D-FFT 32 1 5000002 1802.771 132682.020 26.0 PME 3D-FFT Comm. 32 1 10000004 2415.226 177758.086 34.8 PME solve 32 1 2500001 369.537 27197.513 5.3 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 222295.840 6946.607 3200.1 1h55:46 (ns/day) (hour/ns) Performance: 621.887 0.039 Finished mdrun on node 0 Fri Dec 19 18:58:38 2014