Log file opened on Tue Dec 2 09:28:18 2014 Host: nid00195 pid: 7361 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 (-: GRoups of Organic Molecules in ACtion for Science :-) 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 = 5000000 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 = 96 nky = 96 nkz = 96 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: 185.976 7487.04 15748 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: 0.626 nm, Bond, atoms 37 38 multi-body bonded interactions: 0.993 nm, G96Angle, atoms 286 293 Minimum cell size due to bonded interactions: 1.092 nm User supplied maximum distance required for P-LINCS: 1.200 nm Guess for relative PME load: 0.89 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 4563 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 17 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 2393 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 6 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 2.50 nm Y 2.50 nm Z 5.00 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 virtual site constructions (-rcon) 2.500 nm atoms separated by up to 5 constraints (-rcon) 2.500 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 0.48 Y 0.48 Z 0.24 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 virtual site constructions (-rcon) 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: 9329 Atoms There are: 6 VSites Charge group distribution at step 0: 147 142 156 168 196 146 131 131 171 161 193 189 204 204 155 161 166 131 203 156 197 138 102 88 149 123 184 121 159 121 80 62 Grid: 3 x 3 x 5 cells Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.08e-04 Initial temperature: 321.608 K Started mdrun on node 0 Tue Dec 2 09:28:18 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07542e+02 1.68758e+03 1.04453e+01 6.73072e+00 -5.78238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -5.29576e+03 -4.45429e+03 -6.55615e+04 3.13690e+04 -3.41925e+04 Temperature Pressure (bar) Constr. rmsd 3.22173e+02 -4.76485e+02 1.34831e-04 DD step 4 load imb.: force 65.6% Grid: 4 x 4 x 6 cells DD step 999 load imb.: force 33.9% Step Time Lambda 1000 20.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01449e+03 1.04040e+04 3.61337e+01 2.73622e+00 -7.31758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.41395e+04 -1.65956e+04 -9.84536e+04 3.12197e+04 -6.72339e+04 Temperature Pressure (bar) Constr. rmsd 3.20639e+02 -3.36660e+00 1.80352e-04 DD step 1999 load imb.: force 19.0% Step Time Lambda 2000 40.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06930e+03 1.05243e+04 3.18322e+01 2.74845e+00 -7.70014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.48564e+04 -1.70556e+04 -1.03285e+05 3.14733e+04 -7.18119e+04 Temperature Pressure (bar) Constr. rmsd 3.23244e+02 -2.91957e+01 2.01078e-04 DD step 2999 load imb.: force 23.3% Step Time Lambda 3000 60.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10812e+03 1.06935e+04 1.71000e+01 4.61961e+00 -7.84894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.56394e+04 -1.74914e+04 -1.05797e+05 3.14139e+04 -7.43830e+04 Temperature Pressure (bar) Constr. rmsd 3.22633e+02 -4.42669e+01 1.97031e-04 DD step 3999 load imb.: force 25.0% Step Time Lambda 4000 80.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12136e+03 1.02867e+04 2.97925e+01 3.78320e+00 -7.92541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.53598e+04 -1.72678e+04 -1.06440e+05 3.12330e+04 -7.52070e+04 Temperature Pressure (bar) Constr. rmsd 3.20775e+02 7.16253e+01 1.88299e-04 DD step 4999 load imb.: force 27.5% Step Time Lambda 5000 100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38874e+03 1.03888e+04 2.52119e+01 4.75270e+00 -7.98508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.62278e+04 -1.74818e+04 -1.07753e+05 3.14340e+04 -7.63189e+04 Temperature Pressure (bar) Constr. rmsd 3.22840e+02 -8.88283e+01 1.92778e-04 DD step 5999 load imb.: force 26.6% Step Time Lambda 6000 120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01324e+03 1.06736e+04 2.60496e+01 3.07253e+00 -8.01807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.62773e+04 -1.74919e+04 -1.08234e+05 3.14491e+04 -7.67848e+04 Temperature Pressure (bar) Constr. rmsd 3.22995e+02 -2.44044e+01 1.96194e-04 DD step 6999 load imb.: force 29.7% Step Time Lambda 7000 140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27839e+03 1.06489e+04 3.09380e+01 3.17565e+00 -8.15296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.61364e+04 -1.75621e+04 -1.09267e+05 3.09758e+04 -7.82909e+04 Temperature Pressure (bar) Constr. rmsd 3.18134e+02 2.93022e+01 1.85198e-04 DD step 7999 load imb.: force 44.8% Step Time Lambda 8000 160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07480e+03 1.02575e+04 4.14287e+01 1.13641e+00 -8.09854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64653e+04 -1.75783e+04 -1.09654e+05 3.14740e+04 -7.81801e+04 Temperature Pressure (bar) Constr. rmsd 3.23251e+02 3.85828e+00 1.91449e-04 DD step 8999 load imb.: force 32.1% Step Time Lambda 9000 180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.75650e+03 1.01481e+04 3.70112e+01 6.40221e+00 -8.14264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.57009e+04 -1.73302e+04 -1.09509e+05 3.14403e+04 -7.80692e+04 Temperature Pressure (bar) Constr. rmsd 3.22904e+02 7.75828e+00 1.97216e-04 DD step 9999 load imb.: force 34.5% Step Time Lambda 10000 200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39309e+03 1.05203e+04 2.87060e+01 5.88923e+00 -8.21672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64180e+04 -1.76678e+04 -1.10305e+05 3.11223e+04 -7.91828e+04 Temperature Pressure (bar) Constr. rmsd 3.19639e+02 1.81087e+01 2.03910e-04 DD step 10999 load imb.: force 33.4% Step Time Lambda 11000 220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44630e+03 1.03726e+04 4.09140e+01 2.39249e+00 -8.22318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.60323e+04 -1.76761e+04 -1.10078e+05 3.11239e+04 -7.89540e+04 Temperature Pressure (bar) Constr. rmsd 3.19655e+02 -1.29217e+01 1.94736e-04 DD step 11999 load imb.: force 36.1% Step Time Lambda 12000 240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22991e+03 1.03617e+04 4.61517e+01 1.55561e+00 -8.26730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65460e+04 -1.74954e+04 -1.11075e+05 3.10728e+04 -8.00022e+04 Temperature Pressure (bar) Constr. rmsd 3.19131e+02 4.41804e+01 1.75936e-04 DD step 12999 load imb.: force 36.7% Step Time Lambda 13000 260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26025e+03 1.02528e+04 3.29777e+01 7.40662e+00 -8.24546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66721e+04 -1.77973e+04 -1.11371e+05 3.16850e+04 -7.96856e+04 Temperature Pressure (bar) Constr. rmsd 3.25418e+02 3.54016e+01 1.95224e-04 DD step 13999 load imb.: force 31.9% Step Time Lambda 14000 280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35354e+03 1.02225e+04 4.47966e+01 3.98107e+00 -8.26962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.61280e+04 -1.75752e+04 -1.10775e+05 3.08828e+04 -7.98917e+04 Temperature Pressure (bar) Constr. rmsd 3.17179e+02 -5.81561e+01 1.92065e-04 DD step 14999 load imb.: force 37.1% Step Time Lambda 15000 300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30161e+03 1.03754e+04 1.76042e+01 3.07846e+00 -8.28068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69125e+04 -1.76608e+04 -1.11682e+05 3.08267e+04 -8.08557e+04 Temperature Pressure (bar) Constr. rmsd 3.16603e+02 8.48411e+01 1.83215e-04 DD step 15999 load imb.: force 38.8% Step Time Lambda 16000 320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13602e+03 1.01363e+04 2.65481e+01 1.37710e+01 -8.32364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.60379e+04 -1.76308e+04 -1.11593e+05 3.09007e+04 -8.06918e+04 Temperature Pressure (bar) Constr. rmsd 3.17363e+02 -8.84132e+01 1.87952e-04 DD step 16999 load imb.: force 38.3% Step Time Lambda 17000 340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35129e+03 1.01603e+04 2.91549e+01 3.19499e+00 -8.27774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64671e+04 -1.75496e+04 -1.11250e+05 3.08236e+04 -8.04266e+04 Temperature Pressure (bar) Constr. rmsd 3.16571e+02 2.16955e+01 1.79668e-04 DD step 17999 load imb.: force 33.3% Step Time Lambda 18000 360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14366e+03 1.04738e+04 4.92881e+01 7.04285e+00 -8.33149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69052e+04 -1.76039e+04 -1.12150e+05 3.11094e+04 -8.10408e+04 Temperature Pressure (bar) Constr. rmsd 3.19507e+02 1.75814e+01 1.88263e-04 DD step 18999 load imb.: force 39.1% Step Time Lambda 19000 380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07436e+03 1.00956e+04 2.02211e+01 5.52017e+00 -8.35472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67894e+04 -1.75816e+04 -1.12723e+05 3.13518e+04 -8.13708e+04 Temperature Pressure (bar) Constr. rmsd 3.21996e+02 1.04713e+02 1.95316e-04 DD step 19999 load imb.: force 39.8% Step Time Lambda 20000 400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90671e+03 1.02488e+04 2.69522e+01 6.07839e+00 -8.33975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.61414e+04 -1.75836e+04 -1.11934e+05 3.12419e+04 -8.06921e+04 Temperature Pressure (bar) Constr. rmsd 3.20867e+02 -3.00272e+01 1.97269e-04 DD step 20999 load imb.: force 37.8% Step Time Lambda 21000 420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07315e+03 1.02480e+04 2.96313e+01 3.43971e+00 -8.38020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.63897e+04 -1.76817e+04 -1.12519e+05 3.14910e+04 -8.10282e+04 Temperature Pressure (bar) Constr. rmsd 3.23426e+02 -4.08624e+01 2.10005e-04 DD step 21999 load imb.: force 35.0% Step Time Lambda 22000 440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38233e+03 1.05428e+04 3.87129e+01 6.84331e+00 -8.42106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68232e+04 -1.78051e+04 -1.12868e+05 3.14328e+04 -8.14355e+04 Temperature Pressure (bar) Constr. rmsd 3.22828e+02 4.39921e+01 1.93656e-04 DD step 22999 load imb.: force 39.7% Step Time Lambda 23000 460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00901e+03 1.03773e+04 2.34459e+01 2.23456e+00 -8.35329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69758e+04 -1.77662e+04 -1.12863e+05 3.15775e+04 -8.12854e+04 Temperature Pressure (bar) Constr. rmsd 3.24314e+02 4.32980e+01 2.07191e-04 DD step 23999 load imb.: force 32.2% Step Time Lambda 24000 480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03383e+03 1.04733e+04 5.10626e+01 7.22476e+00 -8.42131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67449e+04 -1.76881e+04 -1.13081e+05 3.13983e+04 -8.16825e+04 Temperature Pressure (bar) Constr. rmsd 3.22473e+02 5.53688e+01 1.85437e-04 DD step 24999 load imb.: force 35.4% Step Time Lambda 25000 500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.73397e+03 1.02639e+04 3.29957e+01 4.77826e+00 -8.34142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66104e+04 -1.74701e+04 -1.12459e+05 3.12298e+04 -8.12292e+04 Temperature Pressure (bar) Constr. rmsd 3.20743e+02 -2.12035e+01 1.89291e-04 DD step 25999 load imb.: force 35.0% Step Time Lambda 26000 520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19584e+03 1.02804e+04 2.47901e+01 4.67069e+00 -8.41648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.61841e+04 -1.76473e+04 -1.12490e+05 3.11333e+04 -8.13572e+04 Temperature Pressure (bar) Constr. rmsd 3.19752e+02 -1.45213e+02 1.91280e-04 DD step 26999 load imb.: force 34.7% Step Time Lambda 27000 540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27905e+03 1.02829e+04 4.31164e+01 4.01108e+00 -8.46022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.60469e+04 -1.75130e+04 -1.12553e+05 3.08133e+04 -8.17396e+04 Temperature Pressure (bar) Constr. rmsd 3.16465e+02 -3.17146e+01 1.79397e-04 DD step 27999 load imb.: force 36.8% Step Time Lambda 28000 560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23849e+03 1.03022e+04 1.86986e+01 6.63531e+00 -8.42463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69224e+04 -1.75833e+04 -1.13186e+05 3.10336e+04 -8.21524e+04 Temperature Pressure (bar) Constr. rmsd 3.18728e+02 3.13639e+01 1.86407e-04 DD step 28999 load imb.: force 35.5% Step Time Lambda 29000 580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11982e+03 1.01612e+04 4.59253e+01 2.62483e+00 -8.38322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.63378e+04 -1.75211e+04 -1.12361e+05 3.12542e+04 -8.11073e+04 Temperature Pressure (bar) Constr. rmsd 3.20993e+02 -6.27094e+01 1.75098e-04 DD step 29999 load imb.: force 35.8% Step Time Lambda 30000 600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90436e+03 1.03817e+04 3.09043e+01 1.45156e+00 -8.40918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68639e+04 -1.75340e+04 -1.13171e+05 3.12209e+04 -8.19504e+04 Temperature Pressure (bar) Constr. rmsd 3.20651e+02 5.79280e+01 1.91461e-04 DD step 30999 load imb.: force 41.3% Step Time Lambda 31000 620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03970e+03 1.03995e+04 5.10394e+01 2.24683e+00 -8.42608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69489e+04 -1.76608e+04 -1.13378e+05 3.10548e+04 -8.23232e+04 Temperature Pressure (bar) Constr. rmsd 3.18946e+02 1.79914e+01 1.90680e-04 DD step 31999 load imb.: force 41.4% Step Time Lambda 32000 640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08782e+03 1.03657e+04 4.83977e+01 4.40683e+00 -8.46816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67274e+04 -1.74839e+04 -1.13387e+05 3.13366e+04 -8.20501e+04 Temperature Pressure (bar) Constr. rmsd 3.21839e+02 -4.02134e+01 2.08882e-04 DD step 32999 load imb.: force 35.6% Step Time Lambda 33000 660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24975e+03 1.04373e+04 4.38142e+01 5.41470e+00 -8.49058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71767e+04 -1.76972e+04 -1.14043e+05 3.14281e+04 -8.26152e+04 Temperature Pressure (bar) Constr. rmsd 3.22779e+02 3.89213e+01 2.03189e-04 DD step 33999 load imb.: force 39.3% Step Time Lambda 34000 680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14979e+03 1.03914e+04 4.38378e+01 4.46828e+00 -8.48068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71872e+04 -1.76401e+04 -1.14045e+05 3.10867e+04 -8.29578e+04 Temperature Pressure (bar) Constr. rmsd 3.19273e+02 4.70614e+00 2.03646e-04 DD step 34999 load imb.: force 36.8% Step Time Lambda 35000 700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36071e+03 1.05051e+04 3.53179e+01 2.15321e+00 -8.49705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65286e+04 -1.79076e+04 -1.13503e+05 3.05353e+04 -8.29681e+04 Temperature Pressure (bar) Constr. rmsd 3.13610e+02 -4.27631e+01 1.83533e-04 DD step 35999 load imb.: force 38.1% Step Time Lambda 36000 720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23504e+03 1.03943e+04 3.24936e+01 5.12029e+00 -8.46794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65853e+04 -1.76116e+04 -1.13209e+05 3.08106e+04 -8.23988e+04 Temperature Pressure (bar) Constr. rmsd 3.16437e+02 -9.49376e+01 1.82354e-04 DD step 36999 load imb.: force 42.9% Step Time Lambda 37000 740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15843e+03 1.06085e+04 3.07358e+01 3.86634e+00 -8.52934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71272e+04 -1.76195e+04 -1.14239e+05 3.08457e+04 -8.33928e+04 Temperature Pressure (bar) Constr. rmsd 3.16798e+02 4.46024e+01 1.91780e-04 DD step 37999 load imb.: force 43.8% Step Time Lambda 38000 760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22392e+03 1.04458e+04 3.94366e+01 8.14700e+00 -8.52894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72718e+04 -1.78609e+04 -1.14705e+05 3.09822e+04 -8.37225e+04 Temperature Pressure (bar) Constr. rmsd 3.18200e+02 -7.18355e+01 1.90550e-04 DD step 38999 load imb.: force 40.9% Step Time Lambda 39000 780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03512e+03 1.03188e+04 2.99703e+01 2.31438e+00 -8.47659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68225e+04 -1.74284e+04 -1.13631e+05 3.09829e+04 -8.26477e+04 Temperature Pressure (bar) Constr. rmsd 3.18207e+02 5.29509e+01 1.85862e-04 DD step 39999 load imb.: force 39.6% Step Time Lambda 40000 800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20215e+03 1.06273e+04 3.56170e+01 3.51062e+00 -8.44649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67261e+04 -1.77681e+04 -1.13091e+05 3.07579e+04 -8.23326e+04 Temperature Pressure (bar) Constr. rmsd 3.15897e+02 -5.32931e+01 2.09562e-04 DD step 40999 load imb.: force 36.7% Step Time Lambda 41000 820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22201e+03 1.03848e+04 4.63604e+01 2.06014e+00 -8.51935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68982e+04 -1.78630e+04 -1.14299e+05 3.12362e+04 -8.30632e+04 Temperature Pressure (bar) Constr. rmsd 3.20809e+02 -7.16889e+01 1.92739e-04 DD step 41999 load imb.: force 43.0% Step Time Lambda 42000 840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05286e+03 1.04062e+04 2.92901e+01 6.80675e+00 -8.52902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72113e+04 -1.77059e+04 -1.14712e+05 3.15739e+04 -8.31383e+04 Temperature Pressure (bar) Constr. rmsd 3.24277e+02 2.20803e+01 2.06146e-04 DD step 42999 load imb.: force 40.6% Step Time Lambda 43000 860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03367e+03 1.03422e+04 3.82441e+01 1.25555e+01 -8.56412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69103e+04 -1.77152e+04 -1.14840e+05 3.10086e+04 -8.38314e+04 Temperature Pressure (bar) Constr. rmsd 3.18471e+02 7.64212e+00 1.88600e-04 DD step 43999 load imb.: force 40.1% Step Time Lambda 44000 880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39752e+03 1.03866e+04 3.78410e+01 7.54739e+00 -8.49683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69297e+04 -1.77362e+04 -1.13805e+05 3.10885e+04 -8.27161e+04 Temperature Pressure (bar) Constr. rmsd 3.19292e+02 -1.03529e+01 2.07913e-04 DD step 44999 load imb.: force 38.1% Step Time Lambda 45000 900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20391e+03 1.04593e+04 3.88792e+01 1.05047e+01 -8.51817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65246e+04 -1.76198e+04 -1.13614e+05 3.11166e+04 -8.24969e+04 Temperature Pressure (bar) Constr. rmsd 3.19581e+02 -1.85309e+01 1.95728e-04 DD step 45999 load imb.: force 39.3% Step Time Lambda 46000 920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93651e+03 1.02393e+04 4.67676e+01 1.16503e+01 -8.51260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.62537e+04 -1.76042e+04 -1.13750e+05 3.14827e+04 -8.22669e+04 Temperature Pressure (bar) Constr. rmsd 3.23341e+02 -1.07187e+02 1.95055e-04 DD step 46999 load imb.: force 41.8% Step Time Lambda 47000 940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04662e+03 1.03540e+04 1.60368e+01 1.99825e+00 -8.53737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70349e+04 -1.78016e+04 -1.14792e+05 3.15439e+04 -8.32476e+04 Temperature Pressure (bar) Constr. rmsd 3.23969e+02 6.59186e+01 1.97324e-04 DD step 47999 load imb.: force 38.8% Step Time Lambda 48000 960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00441e+03 1.03562e+04 5.03518e+01 2.05771e+00 -8.55342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70130e+04 -1.77125e+04 -1.14847e+05 3.09149e+04 -8.39318e+04 Temperature Pressure (bar) Constr. rmsd 3.17508e+02 -9.09951e+01 1.87851e-04 DD step 48999 load imb.: force 38.0% Step Time Lambda 49000 980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19476e+03 1.04044e+04 4.05583e+01 3.86891e+00 -8.49528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70438e+04 -1.76628e+04 -1.14016e+05 3.13157e+04 -8.27001e+04 Temperature Pressure (bar) Constr. rmsd 3.21625e+02 7.49427e+01 1.92583e-04 DD step 49999 load imb.: force 36.5% Step Time Lambda 50000 1000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94686e+03 1.02045e+04 2.26924e+01 4.25950e+00 -8.52899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70792e+04 -1.76549e+04 -1.14846e+05 3.07614e+04 -8.40844e+04 Temperature Pressure (bar) Constr. rmsd 3.15932e+02 -6.71144e+01 2.05665e-04 DD step 50999 load imb.: force 36.8% Step Time Lambda 51000 1020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27184e+03 1.03999e+04 3.35043e+01 3.13140e+00 -8.56921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67099e+04 -1.77858e+04 -1.14479e+05 3.13183e+04 -8.31611e+04 Temperature Pressure (bar) Constr. rmsd 3.21652e+02 -6.36528e+01 2.03914e-04 DD step 51999 load imb.: force 33.8% Step Time Lambda 52000 1040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15892e+03 1.01662e+04 4.49837e+01 5.61594e+00 -8.49013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70949e+04 -1.76977e+04 -1.14318e+05 3.12647e+04 -8.30535e+04 Temperature Pressure (bar) Constr. rmsd 3.21102e+02 -2.61781e+01 1.79932e-04 DD step 52999 load imb.: force 42.0% Step Time Lambda 53000 1060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12119e+03 1.02052e+04 3.03257e+01 5.93191e+00 -8.56366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68618e+04 -1.76569e+04 -1.14793e+05 3.11513e+04 -8.36413e+04 Temperature Pressure (bar) Constr. rmsd 3.19937e+02 7.10575e+01 1.83003e-04 DD step 53999 load imb.: force 41.0% Step Time Lambda 54000 1080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18742e+03 1.03978e+04 1.86506e+01 5.04812e+00 -8.53722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71154e+04 -1.77958e+04 -1.14675e+05 3.10260e+04 -8.36485e+04 Temperature Pressure (bar) Constr. rmsd 3.18650e+02 -5.31227e+01 1.93949e-04 DD step 54999 load imb.: force 37.4% Step Time Lambda 55000 1100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90900e+03 1.03667e+04 3.88001e+01 3.34001e-01 -8.55732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65584e+04 -1.75207e+04 -1.14338e+05 3.15252e+04 -8.28124e+04 Temperature Pressure (bar) Constr. rmsd 3.23777e+02 -1.32494e+01 2.11351e-04 DD step 55999 load imb.: force 43.0% Step Time Lambda 56000 1120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95175e+03 1.04043e+04 3.09272e+01 3.01550e+00 -8.51414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.61883e+04 -1.75890e+04 -1.13529e+05 3.12987e+04 -8.22301e+04 Temperature Pressure (bar) Constr. rmsd 3.21450e+02 -6.08899e+01 2.10262e-04 DD step 56999 load imb.: force 43.1% Step Time Lambda 57000 1140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08646e+03 1.01831e+04 5.76811e+01 2.64496e+00 -8.49913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65793e+04 -1.75815e+04 -1.13822e+05 3.07391e+04 -8.30831e+04 Temperature Pressure (bar) Constr. rmsd 3.15703e+02 4.35635e+00 1.86163e-04 DD step 57999 load imb.: force 42.3% Step Time Lambda 58000 1160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04230e+03 1.04897e+04 4.00402e+01 1.79982e+00 -8.52562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67716e+04 -1.75629e+04 -1.14017e+05 3.11682e+04 -8.28486e+04 Temperature Pressure (bar) Constr. rmsd 3.20110e+02 4.17030e+01 1.87143e-04 DD step 58999 load imb.: force 37.6% Step Time Lambda 59000 1180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99535e+03 1.04656e+04 3.09720e+01 1.33342e+00 -8.51215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69615e+04 -1.77081e+04 -1.14298e+05 3.08433e+04 -8.34545e+04 Temperature Pressure (bar) Constr. rmsd 3.16774e+02 -1.20572e+01 1.80590e-04 DD step 59999 load imb.: force 45.7% Step Time Lambda 60000 1200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11416e+03 1.03775e+04 4.93969e+01 3.54609e+00 -8.56511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68631e+04 -1.76831e+04 -1.14653e+05 3.13233e+04 -8.33294e+04 Temperature Pressure (bar) Constr. rmsd 3.21703e+02 -2.45530e+01 2.07886e-04 DD step 60999 load imb.: force 48.6% Step Time Lambda 61000 1220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26538e+03 1.03055e+04 1.81881e+01 7.59205e+00 -8.55562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65597e+04 -1.76923e+04 -1.14212e+05 3.12255e+04 -8.29861e+04 Temperature Pressure (bar) Constr. rmsd 3.20699e+02 1.56623e+00 1.96928e-04 DD step 61999 load imb.: force 47.5% Step Time Lambda 62000 1240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44484e+03 1.03797e+04 3.91303e+01 5.78173e+00 -8.55054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67280e+04 -1.78309e+04 -1.14195e+05 3.10609e+04 -8.31339e+04 Temperature Pressure (bar) Constr. rmsd 3.19008e+02 -1.11573e+01 1.83458e-04 DD step 62999 load imb.: force 43.4% Step Time Lambda 63000 1260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20497e+03 1.03579e+04 3.94373e+01 2.51719e+00 -8.57371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68385e+04 -1.75694e+04 -1.14540e+05 3.11750e+04 -8.33652e+04 Temperature Pressure (bar) Constr. rmsd 3.20180e+02 -3.63385e+01 2.04369e-04 DD step 63999 load imb.: force 44.4% Step Time Lambda 64000 1280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17992e+03 1.03554e+04 2.74243e+01 2.48016e+00 -8.52538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68524e+04 -1.78032e+04 -1.14344e+05 3.11205e+04 -8.32238e+04 Temperature Pressure (bar) Constr. rmsd 3.19620e+02 -6.73527e+01 2.13376e-04 DD step 64999 load imb.: force 46.8% Step Time Lambda 65000 1300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08734e+03 1.02975e+04 5.25927e+01 1.51605e+00 -8.56070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68684e+04 -1.77898e+04 -1.14826e+05 3.09356e+04 -8.38906e+04 Temperature Pressure (bar) Constr. rmsd 3.17722e+02 -3.00895e+01 2.03007e-04 DD step 65999 load imb.: force 45.9% Step Time Lambda 66000 1320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13683e+03 1.03667e+04 4.54419e+01 6.73351e+00 -8.54274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68855e+04 -1.76386e+04 -1.14396e+05 3.11127e+04 -8.32832e+04 Temperature Pressure (bar) Constr. rmsd 3.19540e+02 6.68015e+01 1.89924e-04 DD step 66999 load imb.: force 43.4% Step Time Lambda 67000 1340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14957e+03 1.04145e+04 2.68246e+01 2.09149e+00 -8.57720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69500e+04 -1.76797e+04 -1.14809e+05 3.09308e+04 -8.38780e+04 Temperature Pressure (bar) Constr. rmsd 3.17672e+02 3.02776e+01 1.94570e-04 DD step 67999 load imb.: force 43.0% Step Time Lambda 68000 1360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98812e+03 1.02926e+04 2.39183e+01 6.02273e+00 -8.56560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70846e+04 -1.75650e+04 -1.14995e+05 3.11317e+04 -8.38632e+04 Temperature Pressure (bar) Constr. rmsd 3.19735e+02 5.26099e+01 1.86996e-04 DD step 68999 load imb.: force 45.4% Step Time Lambda 69000 1380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08403e+03 1.02709e+04 3.07912e+01 2.70893e+00 -8.53884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66565e+04 -1.75895e+04 -1.14246e+05 3.16978e+04 -8.25482e+04 Temperature Pressure (bar) Constr. rmsd 3.25549e+02 7.88222e+01 1.96076e-04 DD step 69999 load imb.: force 41.5% Step Time Lambda 70000 1400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16948e+03 1.02687e+04 3.03296e+01 4.39694e+00 -8.50685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70391e+04 -1.77063e+04 -1.14341e+05 3.11872e+04 -8.31538e+04 Temperature Pressure (bar) Constr. rmsd 3.20305e+02 2.35270e+01 1.84658e-04 DD step 70999 load imb.: force 43.3% Step Time Lambda 71000 1420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07705e+03 1.03475e+04 3.65225e+01 5.50453e+00 -8.58219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73593e+04 -1.76529e+04 -1.15368e+05 3.13412e+04 -8.40263e+04 Temperature Pressure (bar) Constr. rmsd 3.21887e+02 -4.93064e+01 1.92612e-04 DD step 71999 load imb.: force 42.1% Step Time Lambda 72000 1440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24279e+03 1.02068e+04 4.33017e+01 9.25760e+00 -8.52954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70933e+04 -1.78386e+04 -1.14725e+05 3.13977e+04 -8.33274e+04 Temperature Pressure (bar) Constr. rmsd 3.22467e+02 1.59258e+01 2.01526e-04 DD step 72999 load imb.: force 42.8% Step Time Lambda 73000 1460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00549e+03 1.01872e+04 3.58955e+01 1.17132e+00 -8.51689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.63218e+04 -1.75731e+04 -1.13834e+05 3.09589e+04 -8.28751e+04 Temperature Pressure (bar) Constr. rmsd 3.17960e+02 5.25031e+01 1.83547e-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) 5.07432e+03 1.05655e+04 3.68702e+01 4.70389e+00 -8.53033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69752e+04 -1.75752e+04 -1.14172e+05 3.06245e+04 -8.35478e+04 Temperature Pressure (bar) Constr. rmsd 3.14526e+02 -3.65290e+01 1.94887e-04 Writing checkpoint, step 74010 at Tue Dec 2 09:43:53 2014 DD step 74999 load imb.: force 44.1% Step Time Lambda 75000 1500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37555e+03 1.03892e+04 2.62256e+01 3.30227e+00 -8.51049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72689e+04 -1.77663e+04 -1.14346e+05 3.15648e+04 -8.27809e+04 Temperature Pressure (bar) Constr. rmsd 3.24184e+02 -9.78599e+01 2.09900e-04 DD step 75999 load imb.: force 46.0% Step Time Lambda 76000 1520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10087e+03 1.04098e+04 4.47465e+01 5.63523e+00 -8.59363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70074e+04 -1.78950e+04 -1.15278e+05 3.09686e+04 -8.43090e+04 Temperature Pressure (bar) Constr. rmsd 3.18060e+02 -7.82518e+00 2.01023e-04 DD step 76999 load imb.: force 41.7% Step Time Lambda 77000 1540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35729e+03 1.05170e+04 3.43099e+01 1.12631e+00 -8.53069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69527e+04 -1.79912e+04 -1.14341e+05 3.11449e+04 -8.31961e+04 Temperature Pressure (bar) Constr. rmsd 3.19871e+02 -2.66458e+01 1.90485e-04 DD step 77999 load imb.: force 44.2% Step Time Lambda 78000 1560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02865e+03 1.04772e+04 1.37296e+01 5.22534e+00 -8.59539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72420e+04 -1.78228e+04 -1.15494e+05 3.09935e+04 -8.45002e+04 Temperature Pressure (bar) Constr. rmsd 3.18316e+02 3.21162e+01 1.82836e-04 DD step 78999 load imb.: force 44.5% Step Time Lambda 79000 1580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.56784e+03 1.03455e+04 4.14247e+01 3.21139e+00 -8.54931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70337e+04 -1.79028e+04 -1.14472e+05 3.15256e+04 -8.29460e+04 Temperature Pressure (bar) Constr. rmsd 3.23781e+02 9.36142e+01 1.92981e-04 DD step 79999 load imb.: force 45.6% Step Time Lambda 80000 1600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18981e+03 1.03530e+04 4.05892e+01 5.29565e+00 -8.54817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64725e+04 -1.76863e+04 -1.14052e+05 3.11320e+04 -8.29198e+04 Temperature Pressure (bar) Constr. rmsd 3.19738e+02 2.67098e+01 1.88099e-04 DD step 80999 load imb.: force 44.9% Step Time Lambda 81000 1620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03527e+03 1.04906e+04 1.78262e+01 2.24260e+01 -8.59751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70902e+04 -1.77587e+04 -1.15258e+05 3.15544e+04 -8.37034e+04 Temperature Pressure (bar) Constr. rmsd 3.24077e+02 3.47825e+01 2.02691e-04 DD step 81999 load imb.: force 48.9% Step Time Lambda 82000 1640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20867e+03 1.04474e+04 2.50216e+01 1.17264e+01 -8.57965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71962e+04 -1.78070e+04 -1.15107e+05 3.16715e+04 -8.34354e+04 Temperature Pressure (bar) Constr. rmsd 3.25279e+02 2.70575e+01 2.07103e-04 DD step 82999 load imb.: force 45.7% Step Time Lambda 83000 1660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05924e+03 1.02867e+04 3.33548e+01 3.26578e+00 -8.55651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70718e+04 -1.76536e+04 -1.14908e+05 3.11246e+04 -8.37834e+04 Temperature Pressure (bar) Constr. rmsd 3.19662e+02 -7.96221e+01 1.96330e-04 DD step 83999 load imb.: force 49.6% Step Time Lambda 84000 1680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18052e+03 1.04604e+04 3.84823e+01 8.47431e+00 -8.54926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66503e+04 -1.77515e+04 -1.14206e+05 3.11692e+04 -8.30373e+04 Temperature Pressure (bar) Constr. rmsd 3.20120e+02 3.35080e+01 1.89283e-04 DD step 84999 load imb.: force 47.6% Step Time Lambda 85000 1700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92966e+03 1.05785e+04 3.03908e+01 3.61169e+00 -8.60002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74730e+04 -1.76129e+04 -1.15544e+05 3.08249e+04 -8.47190e+04 Temperature Pressure (bar) Constr. rmsd 3.16584e+02 -2.35168e+00 2.01068e-04 DD step 85999 load imb.: force 47.4% Step Time Lambda 86000 1720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43557e+03 1.04195e+04 3.37534e+01 1.91019e+00 -8.63147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74421e+04 -1.79082e+04 -1.15774e+05 3.13676e+04 -8.44067e+04 Temperature Pressure (bar) Constr. rmsd 3.22158e+02 8.04587e+01 1.97171e-04 DD step 86999 load imb.: force 45.3% Step Time Lambda 87000 1740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.45871e+03 1.01178e+04 2.12545e+01 5.68840e+00 -8.55298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.62192e+04 -1.76038e+04 -1.13749e+05 3.12553e+04 -8.24939e+04 Temperature Pressure (bar) Constr. rmsd 3.21004e+02 -5.01294e+01 1.84797e-04 DD step 87999 load imb.: force 45.4% Step Time Lambda 88000 1760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08168e+03 1.05196e+04 3.66780e+01 4.04081e+00 -8.56156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71246e+04 -1.75812e+04 -1.14679e+05 3.14297e+04 -8.32498e+04 Temperature Pressure (bar) Constr. rmsd 3.22796e+02 -9.43185e+00 1.89093e-04 DD step 88999 load imb.: force 45.8% Step Time Lambda 89000 1780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98470e+03 1.02721e+04 3.53923e+01 6.96701e+00 -8.53235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65319e+04 -1.76611e+04 -1.14217e+05 3.13770e+04 -8.28404e+04 Temperature Pressure (bar) Constr. rmsd 3.22255e+02 -6.62455e+01 1.88813e-04 DD step 89999 load imb.: force 45.5% Step Time Lambda 90000 1800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31085e+03 1.03813e+04 4.20232e+01 5.72756e+00 -8.60491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73653e+04 -1.77772e+04 -1.15452e+05 3.10182e+04 -8.44334e+04 Temperature Pressure (bar) Constr. rmsd 3.18570e+02 9.62347e+00 1.86943e-04 DD step 90999 load imb.: force 44.7% Step Time Lambda 91000 1820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91783e+03 1.01559e+04 3.55603e+01 2.26746e+00 -8.55237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68832e+04 -1.74102e+04 -1.14706e+05 3.10542e+04 -8.36514e+04 Temperature Pressure (bar) Constr. rmsd 3.18939e+02 -3.66816e+01 1.84291e-04 DD step 91999 load imb.: force 46.2% Step Time Lambda 92000 1840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13946e+03 1.02606e+04 4.50237e+01 3.74413e+00 -8.55046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66229e+04 -1.77148e+04 -1.14394e+05 3.13901e+04 -8.30035e+04 Temperature Pressure (bar) Constr. rmsd 3.22389e+02 8.43171e+01 2.04716e-04 DD step 92999 load imb.: force 51.3% Step Time Lambda 93000 1860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22889e+03 1.03888e+04 3.49072e+01 5.42956e+00 -8.60345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68817e+04 -1.76967e+04 -1.14955e+05 3.09632e+04 -8.39916e+04 Temperature Pressure (bar) Constr. rmsd 3.18005e+02 4.90757e-01 1.91740e-04 DD step 93999 load imb.: force 52.7% Step Time Lambda 94000 1880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05337e+03 1.03888e+04 3.77304e+01 7.07294e+00 -8.56264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70925e+04 -1.76795e+04 -1.14911e+05 3.13349e+04 -8.35765e+04 Temperature Pressure (bar) Constr. rmsd 3.21822e+02 -9.22305e-01 1.99369e-04 DD step 94999 load imb.: force 50.4% Step Time Lambda 95000 1900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12614e+03 1.04534e+04 3.63454e+01 3.71370e+00 -8.61901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72006e+04 -1.78069e+04 -1.15578e+05 3.07312e+04 -8.48468e+04 Temperature Pressure (bar) Constr. rmsd 3.15622e+02 -2.07115e+01 1.87500e-04 DD step 95999 load imb.: force 47.1% Step Time Lambda 96000 1920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03803e+03 1.02868e+04 4.02810e+01 9.43812e+00 -8.58047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69973e+04 -1.76893e+04 -1.15117e+05 3.11675e+04 -8.39493e+04 Temperature Pressure (bar) Constr. rmsd 3.20103e+02 3.51389e+00 1.86505e-04 DD step 96999 load imb.: force 45.1% Step Time Lambda 97000 1940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17654e+03 1.05304e+04 4.44557e+01 4.17811e+00 -8.54762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72736e+04 -1.79720e+04 -1.14966e+05 3.12582e+04 -8.37080e+04 Temperature Pressure (bar) Constr. rmsd 3.21035e+02 4.63520e+00 1.84878e-04 DD step 97999 load imb.: force 53.6% Step Time Lambda 98000 1960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24601e+03 1.02062e+04 3.34895e+01 8.31268e+00 -8.64975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73239e+04 -1.77419e+04 -1.16069e+05 3.16348e+04 -8.44344e+04 Temperature Pressure (bar) Constr. rmsd 3.24903e+02 1.19310e+01 1.99753e-04 DD step 98999 load imb.: force 47.5% Step Time Lambda 99000 1980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13693e+03 1.03651e+04 4.25855e+01 3.55875e+00 -8.60771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66037e+04 -1.77965e+04 -1.14929e+05 3.11416e+04 -8.37875e+04 Temperature Pressure (bar) Constr. rmsd 3.19837e+02 4.36736e+01 2.04301e-04 DD step 99999 load imb.: force 50.1% Step Time Lambda 100000 2000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.53725e+03 1.05083e+04 3.93469e+01 7.55316e+00 -8.58483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76146e+04 -1.79968e+04 -1.15367e+05 3.15152e+04 -8.38521e+04 Temperature Pressure (bar) Constr. rmsd 3.23674e+02 -9.07014e+01 2.01976e-04 DD step 100999 load imb.: force 48.0% Step Time Lambda 101000 2020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15993e+03 1.04277e+04 4.46285e+01 4.67184e+00 -8.57718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70227e+04 -1.78340e+04 -1.14992e+05 3.08634e+04 -8.41282e+04 Temperature Pressure (bar) Constr. rmsd 3.16980e+02 1.81472e+01 1.88859e-04 DD step 101999 load imb.: force 47.3% Step Time Lambda 102000 2040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09159e+03 1.04745e+04 3.83282e+01 1.54587e+00 -8.55826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68698e+04 -1.77939e+04 -1.14640e+05 3.14641e+04 -8.31762e+04 Temperature Pressure (bar) Constr. rmsd 3.23149e+02 -5.82785e+01 2.10151e-04 DD step 102999 load imb.: force 49.4% Step Time Lambda 103000 2060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13088e+03 1.04496e+04 2.58170e+01 5.33612e+00 -8.56766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68615e+04 -1.78076e+04 -1.14734e+05 3.11527e+04 -8.35814e+04 Temperature Pressure (bar) Constr. rmsd 3.19951e+02 -2.61533e+01 1.92811e-04 DD step 103999 load imb.: force 49.4% Step Time Lambda 104000 2080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08533e+03 1.05618e+04 3.56148e+01 2.55784e+00 -8.60308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76564e+04 -1.78329e+04 -1.15835e+05 3.12286e+04 -8.46061e+04 Temperature Pressure (bar) Constr. rmsd 3.20731e+02 -5.79816e+01 1.92825e-04 DD step 104999 load imb.: force 48.3% Step Time Lambda 105000 2100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32314e+03 1.03082e+04 3.69987e+01 7.01186e+00 -8.55563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64376e+04 -1.76917e+04 -1.14010e+05 3.15527e+04 -8.24576e+04 Temperature Pressure (bar) Constr. rmsd 3.24059e+02 1.10050e+02 1.95017e-04 DD step 105999 load imb.: force 45.9% Step Time Lambda 106000 2120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00739e+03 1.03243e+04 2.37738e+01 5.62673e+00 -8.53935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71582e+04 -1.77944e+04 -1.14985e+05 3.09479e+04 -8.40370e+04 Temperature Pressure (bar) Constr. rmsd 3.17848e+02 8.11163e+00 2.02794e-04 DD step 106999 load imb.: force 47.9% Step Time Lambda 107000 2140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88372e+03 1.03655e+04 2.24688e+01 1.63856e+00 -8.55902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73805e+04 -1.77059e+04 -1.15403e+05 3.10583e+04 -8.43449e+04 Temperature Pressure (bar) Constr. rmsd 3.18982e+02 -3.43748e+01 1.99410e-04 DD step 107999 load imb.: force 50.8% Step Time Lambda 108000 2160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.55593e+03 1.04709e+04 2.90250e+01 5.03554e+00 -8.60825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75437e+04 -1.78953e+04 -1.15461e+05 3.14689e+04 -8.39918e+04 Temperature Pressure (bar) Constr. rmsd 3.23198e+02 -6.67965e+00 1.99916e-04 DD step 108999 load imb.: force 54.8% Step Time Lambda 109000 2180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10707e+03 1.04005e+04 3.20840e+01 3.63044e+00 -8.56287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69870e+04 -1.77904e+04 -1.14863e+05 3.12797e+04 -8.35831e+04 Temperature Pressure (bar) Constr. rmsd 3.21256e+02 3.01211e+01 2.04961e-04 DD step 109999 load imb.: force 48.5% Step Time Lambda 110000 2200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35676e+03 1.01281e+04 5.56672e+01 1.09539e+00 -8.58250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65620e+04 -1.78018e+04 -1.14647e+05 3.09656e+04 -8.36815e+04 Temperature Pressure (bar) Constr. rmsd 3.18030e+02 2.61546e+01 1.97022e-04 DD step 110999 load imb.: force 47.9% Step Time Lambda 111000 2220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97672e+03 1.04476e+04 2.64834e+01 6.47210e+00 -8.56719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74196e+04 -1.78005e+04 -1.15435e+05 3.04218e+04 -8.50130e+04 Temperature Pressure (bar) Constr. rmsd 3.12444e+02 1.06393e+01 1.82616e-04 DD step 111999 load imb.: force 48.7% Step Time Lambda 112000 2240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16985e+03 1.03358e+04 3.93327e+01 6.75761e+00 -8.61397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69385e+04 -1.76552e+04 -1.15182e+05 3.11322e+04 -8.40494e+04 Temperature Pressure (bar) Constr. rmsd 3.19741e+02 -3.76839e+01 1.95168e-04 DD step 112999 load imb.: force 43.6% Step Time Lambda 113000 2260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09309e+03 1.02086e+04 3.35544e+01 5.76825e+00 -8.58018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68264e+04 -1.77059e+04 -1.14993e+05 3.05341e+04 -8.44590e+04 Temperature Pressure (bar) Constr. rmsd 3.13598e+02 5.69917e+01 1.89020e-04 DD step 113999 load imb.: force 45.8% Step Time Lambda 114000 2280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09423e+03 1.02477e+04 2.82614e+01 1.27452e+01 -8.55752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69850e+04 -1.76609e+04 -1.14838e+05 3.08448e+04 -8.39933e+04 Temperature Pressure (bar) Constr. rmsd 3.16789e+02 1.32429e+01 1.85785e-04 DD step 114999 load imb.: force 46.2% Step Time Lambda 115000 2300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91021e+03 1.02912e+04 2.98285e+01 1.41171e+00 -8.59730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70104e+04 -1.76918e+04 -1.15443e+05 3.16998e+04 -8.37427e+04 Temperature Pressure (bar) Constr. rmsd 3.25570e+02 5.60373e-01 1.98251e-04 DD step 115999 load imb.: force 46.3% Step Time Lambda 116000 2320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01117e+03 1.02711e+04 5.20509e+01 3.66535e-01 -8.49246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71498e+04 -1.77688e+04 -1.14509e+05 3.16976e+04 -8.28110e+04 Temperature Pressure (bar) Constr. rmsd 3.25547e+02 1.07783e+02 1.99668e-04 DD step 116999 load imb.: force 47.1% Step Time Lambda 117000 2340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09679e+03 1.04776e+04 4.68013e+01 8.09230e+00 -8.57083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71552e+04 -1.77615e+04 -1.14996e+05 3.11102e+04 -8.38856e+04 Temperature Pressure (bar) Constr. rmsd 3.19514e+02 -5.87880e+01 1.84915e-04 DD step 117999 load imb.: force 46.6% Step Time Lambda 118000 2360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97008e+03 1.04295e+04 3.41959e+01 4.91234e+00 -8.54926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71579e+04 -1.75301e+04 -1.14742e+05 3.16841e+04 -8.30577e+04 Temperature Pressure (bar) Constr. rmsd 3.25409e+02 1.22220e+02 2.04925e-04 DD step 118999 load imb.: force 48.5% Step Time Lambda 119000 2380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09864e+03 1.03304e+04 4.46762e+01 3.24208e+00 -8.54517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73986e+04 -1.77031e+04 -1.15076e+05 3.11491e+04 -8.39273e+04 Temperature Pressure (bar) Constr. rmsd 3.19914e+02 5.78896e+01 1.95162e-04 DD step 119999 load imb.: force 45.2% Step Time Lambda 120000 2400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25720e+03 1.03048e+04 2.75695e+01 1.04880e+01 -8.57889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67965e+04 -1.76676e+04 -1.14653e+05 3.12084e+04 -8.34446e+04 Temperature Pressure (bar) Constr. rmsd 3.20523e+02 -8.41006e+01 1.97948e-04 DD step 120999 load imb.: force 47.2% Step Time Lambda 121000 2420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19539e+03 1.03814e+04 3.27149e+01 3.41939e+00 -8.60895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72014e+04 -1.78311e+04 -1.15509e+05 3.13386e+04 -8.41705e+04 Temperature Pressure (bar) Constr. rmsd 3.21860e+02 1.26746e+01 1.99437e-04 DD step 121999 load imb.: force 47.7% Step Time Lambda 122000 2440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09643e+03 1.02556e+04 3.64680e+01 1.10753e+01 -8.52838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73784e+04 -1.77300e+04 -1.14993e+05 3.09300e+04 -8.40627e+04 Temperature Pressure (bar) Constr. rmsd 3.17663e+02 4.22742e+00 2.14998e-04 DD step 122999 load imb.: force 49.4% Step Time Lambda 123000 2460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37766e+03 1.02278e+04 3.99402e+01 2.94265e+00 -8.52929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67953e+04 -1.78800e+04 -1.14320e+05 3.11351e+04 -8.31848e+04 Temperature Pressure (bar) Constr. rmsd 3.19771e+02 2.47756e+01 1.87091e-04 DD step 123999 load imb.: force 47.6% Step Time Lambda 124000 2480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22054e+03 1.04621e+04 3.07795e+01 1.02443e+00 -8.56379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71801e+04 -1.77611e+04 -1.14865e+05 3.13077e+04 -8.35569e+04 Temperature Pressure (bar) Constr. rmsd 3.21543e+02 1.00219e+02 1.91401e-04 DD step 124999 load imb.: force 50.5% Step Time Lambda 125000 2500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19133e+03 1.03895e+04 4.85013e+01 4.20690e+00 -8.58869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70319e+04 -1.77505e+04 -1.15036e+05 3.11194e+04 -8.39163e+04 Temperature Pressure (bar) Constr. rmsd 3.19609e+02 -1.13908e+01 1.93806e-04 DD step 125999 load imb.: force 52.5% Step Time Lambda 126000 2520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07811e+03 1.04529e+04 2.31199e+01 5.20088e-01 -8.54862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68885e+04 -1.77084e+04 -1.14528e+05 3.13314e+04 -8.31970e+04 Temperature Pressure (bar) Constr. rmsd 3.21786e+02 -5.19830e+01 1.95115e-04 DD step 126999 load imb.: force 46.5% Step Time Lambda 127000 2540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91090e+03 1.03157e+04 2.46603e+01 5.65711e+00 -8.60267e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68544e+04 -1.75404e+04 -1.15165e+05 3.09782e+04 -8.41863e+04 Temperature Pressure (bar) Constr. rmsd 3.18159e+02 4.22179e+01 1.87197e-04 DD step 127999 load imb.: force 42.3% Step Time Lambda 128000 2560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99186e+03 1.03410e+04 3.79766e+01 7.11335e+00 -8.55587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70492e+04 -1.77506e+04 -1.14981e+05 3.14199e+04 -8.35607e+04 Temperature Pressure (bar) Constr. rmsd 3.22695e+02 -1.52229e+01 1.98007e-04 DD step 128999 load imb.: force 46.4% Step Time Lambda 129000 2580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22172e+03 1.02933e+04 2.63631e+01 3.52007e+00 -8.64711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67422e+04 -1.76129e+04 -1.15281e+05 3.17915e+04 -8.34897e+04 Temperature Pressure (bar) Constr. rmsd 3.26512e+02 6.16489e+00 1.99265e-04 DD step 129999 load imb.: force 44.9% Step Time Lambda 130000 2600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34112e+03 1.01024e+04 4.00639e+01 1.81839e+00 -8.57445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69016e+04 -1.78533e+04 -1.15014e+05 3.10252e+04 -8.39889e+04 Temperature Pressure (bar) Constr. rmsd 3.18641e+02 6.92207e+01 1.97249e-04 DD step 130999 load imb.: force 47.3% Step Time Lambda 131000 2620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18623e+03 1.02474e+04 4.10602e+01 3.07683e+00 -8.57179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70643e+04 -1.78044e+04 -1.15109e+05 3.14705e+04 -8.36383e+04 Temperature Pressure (bar) Constr. rmsd 3.23215e+02 4.45327e+01 1.98440e-04 DD step 131999 load imb.: force 44.4% Step Time Lambda 132000 2640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91116e+03 1.01495e+04 3.25345e+01 3.32422e+00 -8.59233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66774e+04 -1.76348e+04 -1.15139e+05 3.13165e+04 -8.38225e+04 Temperature Pressure (bar) Constr. rmsd 3.21633e+02 -9.37094e+00 1.95326e-04 DD step 132999 load imb.: force 48.2% Step Time Lambda 133000 2660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21337e+03 1.04673e+04 2.23647e+01 2.09977e+00 -8.66692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73411e+04 -1.77643e+04 -1.16069e+05 3.09906e+04 -8.50788e+04 Temperature Pressure (bar) Constr. rmsd 3.18286e+02 5.99748e+01 1.87263e-04 DD step 133999 load imb.: force 48.8% Step Time Lambda 134000 2680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98653e+03 1.03713e+04 1.99038e+01 7.49424e+00 -8.59063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68949e+04 -1.77374e+04 -1.15153e+05 3.18785e+04 -8.32750e+04 Temperature Pressure (bar) Constr. rmsd 3.27405e+02 2.30449e+01 1.98103e-04 DD step 134999 load imb.: force 51.6% Step Time Lambda 135000 2700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17916e+03 1.03246e+04 1.04153e+01 2.46069e+00 -8.53769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69072e+04 -1.75666e+04 -1.14334e+05 3.08901e+04 -8.34439e+04 Temperature Pressure (bar) Constr. rmsd 3.17255e+02 1.80941e+01 1.97761e-04 DD step 135999 load imb.: force 46.3% Step Time Lambda 136000 2720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15677e+03 1.02366e+04 4.33560e+01 3.80209e+00 -8.63660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72040e+04 -1.76308e+04 -1.15760e+05 3.06950e+04 -8.50654e+04 Temperature Pressure (bar) Constr. rmsd 3.15251e+02 -4.11308e+01 1.92427e-04 DD step 136999 load imb.: force 51.4% Step Time Lambda 137000 2740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31276e+03 1.00957e+04 2.79854e+01 5.21684e+00 -8.63100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66311e+04 -1.76212e+04 -1.15121e+05 3.10277e+04 -8.40929e+04 Temperature Pressure (bar) Constr. rmsd 3.18667e+02 -4.51923e+01 1.99274e-04 DD step 137999 load imb.: force 45.8% Step Time Lambda 138000 2760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79615e+03 1.04940e+04 3.86134e+01 1.05054e+01 -8.62856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68008e+04 -1.75433e+04 -1.15290e+05 3.10135e+04 -8.42768e+04 Temperature Pressure (bar) Constr. rmsd 3.18522e+02 2.13795e+01 1.90330e-04 DD step 138999 load imb.: force 49.3% Step Time Lambda 139000 2780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17876e+03 1.03506e+04 4.85760e+01 4.20877e+00 -8.54968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67796e+04 -1.75947e+04 -1.14289e+05 3.12542e+04 -8.30347e+04 Temperature Pressure (bar) Constr. rmsd 3.20993e+02 -6.14235e+01 2.00124e-04 DD step 139999 load imb.: force 55.5% Step Time Lambda 140000 2800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10076e+03 1.03660e+04 3.54033e+01 9.73516e+00 -8.63326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67350e+04 -1.78247e+04 -1.15380e+05 3.15991e+04 -8.37813e+04 Temperature Pressure (bar) Constr. rmsd 3.24536e+02 3.89977e+01 1.93064e-04 DD step 140999 load imb.: force 55.3% Step Time Lambda 141000 2820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17793e+03 1.03054e+04 4.66429e+01 4.90870e+00 -8.59608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68864e+04 -1.78833e+04 -1.15196e+05 3.10075e+04 -8.41882e+04 Temperature Pressure (bar) Constr. rmsd 3.18460e+02 -1.10828e+01 1.88626e-04 DD step 141999 load imb.: force 54.5% Step Time Lambda 142000 2840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01748e+03 1.03964e+04 3.06747e+01 8.74056e+00 -8.56160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74208e+04 -1.77371e+04 -1.15321e+05 3.11286e+04 -8.41920e+04 Temperature Pressure (bar) Constr. rmsd 3.19704e+02 9.87427e+00 2.03080e-04 DD step 142999 load imb.: force 49.6% Step Time Lambda 143000 2860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03848e+03 1.02681e+04 2.54203e+01 9.66032e+00 -8.55357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70160e+04 -1.78826e+04 -1.15093e+05 3.13633e+04 -8.37293e+04 Temperature Pressure (bar) Constr. rmsd 3.22114e+02 2.29800e+01 2.05040e-04 DD step 143999 load imb.: force 55.9% Step Time Lambda 144000 2880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91696e+03 1.01925e+04 2.64437e+01 9.07341e+00 -8.59754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.62028e+04 -1.74628e+04 -1.14496e+05 3.15126e+04 -8.29836e+04 Temperature Pressure (bar) Constr. rmsd 3.23647e+02 -2.33678e+01 1.98642e-04 DD step 144999 load imb.: force 48.4% Step Time Lambda 145000 2900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14647e+03 1.01827e+04 3.63675e+01 5.03928e+00 -8.55937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69452e+04 -1.78059e+04 -1.14974e+05 3.15786e+04 -8.33956e+04 Temperature Pressure (bar) Constr. rmsd 3.24325e+02 -3.89374e+01 1.94926e-04 DD step 145999 load imb.: force 43.1% Step Time Lambda 146000 2920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23816e+03 1.03904e+04 2.52876e+01 8.72353e+00 -8.60298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70513e+04 -1.76847e+04 -1.15103e+05 3.13961e+04 -8.37072e+04 Temperature Pressure (bar) Constr. rmsd 3.22451e+02 -5.91022e+01 1.98222e-04 Writing checkpoint, step 146155 at Tue Dec 2 09:58:18 2014 DD step 146999 load imb.: force 50.0% Step Time Lambda 147000 2940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30582e+03 1.02428e+04 2.41090e+01 9.29014e+00 -8.63762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67292e+04 -1.78815e+04 -1.15405e+05 3.10845e+04 -8.43204e+04 Temperature Pressure (bar) Constr. rmsd 3.19251e+02 1.82114e+01 1.87535e-04 DD step 147999 load imb.: force 56.6% Step Time Lambda 148000 2960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21175e+03 1.05516e+04 4.21157e+01 2.44425e+00 -8.58391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71380e+04 -1.78223e+04 -1.14992e+05 3.16809e+04 -8.33106e+04 Temperature Pressure (bar) Constr. rmsd 3.25376e+02 5.48210e+01 1.95324e-04 DD step 148999 load imb.: force 52.3% Step Time Lambda 149000 2980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28266e+03 1.00561e+04 2.65705e+01 5.96384e+00 -8.59314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65981e+04 -1.76919e+04 -1.14850e+05 3.12951e+04 -8.35549e+04 Temperature Pressure (bar) Constr. rmsd 3.21414e+02 -6.57172e+01 1.90079e-04 DD step 149999 load imb.: force 50.5% Step Time Lambda 150000 3000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93673e+03 1.04556e+04 1.81034e+01 6.01657e+00 -8.51140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75284e+04 -1.77790e+04 -1.15005e+05 3.06294e+04 -8.43755e+04 Temperature Pressure (bar) Constr. rmsd 3.14577e+02 5.92063e+01 1.97509e-04 DD step 150999 load imb.: force 49.5% Step Time Lambda 151000 3020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09110e+03 1.01454e+04 2.68279e+01 1.15453e+00 -8.59542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72886e+04 -1.75607e+04 -1.15539e+05 3.14350e+04 -8.41041e+04 Temperature Pressure (bar) Constr. rmsd 3.22850e+02 2.43293e+01 1.99660e-04 DD step 151999 load imb.: force 46.7% Step Time Lambda 152000 3040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20874e+03 1.02877e+04 4.04590e+01 6.63933e+00 -8.60475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66853e+04 -1.76623e+04 -1.14852e+05 3.11218e+04 -8.37298e+04 Temperature Pressure (bar) Constr. rmsd 3.19634e+02 3.98930e+00 1.90663e-04 DD step 152999 load imb.: force 53.0% Step Time Lambda 153000 3060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95830e+03 1.02335e+04 2.46797e+01 5.02501e+00 -8.58570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69022e+04 -1.75145e+04 -1.15052e+05 3.06703e+04 -8.43819e+04 Temperature Pressure (bar) Constr. rmsd 3.14997e+02 1.21646e+00 1.90943e-04 DD step 153999 load imb.: force 50.0% Step Time Lambda 154000 3080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04176e+03 1.02314e+04 2.01537e+01 5.00930e+00 -8.54207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69080e+04 -1.76086e+04 -1.14639e+05 3.12424e+04 -8.33965e+04 Temperature Pressure (bar) Constr. rmsd 3.20873e+02 1.08310e+01 2.00434e-04 DD step 154999 load imb.: force 47.8% Step Time Lambda 155000 3100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.75737e+03 1.02023e+04 4.14530e+01 5.06563e+00 -8.56489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66014e+04 -1.74254e+04 -1.14669e+05 3.15410e+04 -8.31285e+04 Temperature Pressure (bar) Constr. rmsd 3.23939e+02 4.56542e+01 1.94133e-04 DD step 155999 load imb.: force 48.5% Step Time Lambda 156000 3120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04955e+03 1.03021e+04 2.43355e+01 2.21878e+00 -8.59069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67956e+04 -1.77254e+04 -1.15050e+05 3.12574e+04 -8.37923e+04 Temperature Pressure (bar) Constr. rmsd 3.21026e+02 -2.02959e+01 1.96791e-04 DD step 156999 load imb.: force 53.7% Step Time Lambda 157000 3140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12425e+03 1.02441e+04 2.32324e+01 2.29703e+00 -8.59616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67040e+04 -1.77263e+04 -1.14998e+05 3.08593e+04 -8.41387e+04 Temperature Pressure (bar) Constr. rmsd 3.16938e+02 -1.51748e+01 1.95958e-04 DD step 157999 load imb.: force 45.7% Step Time Lambda 158000 3160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81371e+03 1.04681e+04 2.82745e+01 7.25383e+00 -8.60855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71098e+04 -1.76294e+04 -1.15507e+05 3.10668e+04 -8.44407e+04 Temperature Pressure (bar) Constr. rmsd 3.19069e+02 -2.24248e+01 2.10786e-04 DD step 158999 load imb.: force 50.8% Step Time Lambda 159000 3180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14027e+03 1.03220e+04 4.09265e+01 3.30717e+00 -8.65245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65208e+04 -1.77248e+04 -1.15264e+05 3.09327e+04 -8.43309e+04 Temperature Pressure (bar) Constr. rmsd 3.17691e+02 -3.74618e+01 1.97682e-04 DD step 159999 load imb.: force 46.7% Step Time Lambda 160000 3200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20255e+03 1.03819e+04 3.28680e+01 5.21819e+00 -8.56216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70896e+04 -1.75876e+04 -1.14676e+05 3.12302e+04 -8.34460e+04 Temperature Pressure (bar) Constr. rmsd 3.20747e+02 8.79828e+01 2.07545e-04 DD step 160999 load imb.: force 47.6% Step Time Lambda 161000 3220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10445e+03 1.04211e+04 4.64650e+01 5.68778e-01 -8.54950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76251e+04 -1.78104e+04 -1.15358e+05 3.09604e+04 -8.43976e+04 Temperature Pressure (bar) Constr. rmsd 3.17976e+02 -1.01649e+01 1.98228e-04 DD step 161999 load imb.: force 48.6% Step Time Lambda 162000 3240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11925e+03 1.03857e+04 3.87387e+01 2.65097e+00 -8.55961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75631e+04 -1.78041e+04 -1.15417e+05 3.13445e+04 -8.40725e+04 Temperature Pressure (bar) Constr. rmsd 3.21921e+02 2.84372e+01 1.92692e-04 DD step 162999 load imb.: force 49.5% Step Time Lambda 163000 3260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02755e+03 1.02352e+04 2.35535e+01 3.83464e-01 -8.58441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68293e+04 -1.77480e+04 -1.15135e+05 3.10749e+04 -8.40599e+04 Temperature Pressure (bar) Constr. rmsd 3.19152e+02 4.07784e+01 1.83108e-04 DD step 163999 load imb.: force 48.7% Step Time Lambda 164000 3280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05455e+03 1.03304e+04 2.82330e+01 3.32306e+00 -8.62055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71986e+04 -1.76795e+04 -1.15667e+05 3.13920e+04 -8.42752e+04 Temperature Pressure (bar) Constr. rmsd 3.22408e+02 -5.07915e+01 2.03479e-04 DD step 164999 load imb.: force 55.0% Step Time Lambda 165000 3300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07567e+03 1.04002e+04 3.42066e+01 6.46058e+00 -8.59295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65499e+04 -1.75789e+04 -1.14542e+05 3.10828e+04 -8.34590e+04 Temperature Pressure (bar) Constr. rmsd 3.19233e+02 -1.24592e+01 1.84400e-04 DD step 165999 load imb.: force 50.5% Step Time Lambda 166000 3320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18383e+03 1.03131e+04 2.77545e+01 2.33727e+00 -8.54672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65622e+04 -1.78142e+04 -1.14317e+05 3.10706e+04 -8.32459e+04 Temperature Pressure (bar) Constr. rmsd 3.19108e+02 3.37166e+01 1.95598e-04 DD step 166999 load imb.: force 49.6% Step Time Lambda 167000 3340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13231e+03 1.02134e+04 2.64482e+01 5.03619e+00 -8.57988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.62772e+04 -1.74743e+04 -1.14173e+05 3.14316e+04 -8.27415e+04 Temperature Pressure (bar) Constr. rmsd 3.22816e+02 5.70857e+01 2.05230e-04 DD step 167999 load imb.: force 48.3% Step Time Lambda 168000 3360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05327e+03 1.02559e+04 3.41663e+01 4.52529e+00 -8.55794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66524e+04 -1.76537e+04 -1.14538e+05 3.10793e+04 -8.34582e+04 Temperature Pressure (bar) Constr. rmsd 3.19197e+02 -2.34629e+01 1.94033e-04 DD step 168999 load imb.: force 44.0% Step Time Lambda 169000 3380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11371e+03 1.05554e+04 3.39185e+01 5.82493e+00 -8.66849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70288e+04 -1.76066e+04 -1.15612e+05 3.06952e+04 -8.49163e+04 Temperature Pressure (bar) Constr. rmsd 3.15252e+02 2.51568e+01 2.00598e-04 DD step 169999 load imb.: force 46.8% Step Time Lambda 170000 3400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89609e+03 1.04694e+04 5.82890e+01 8.74979e+00 -8.54336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74354e+04 -1.77984e+04 -1.15235e+05 3.15524e+04 -8.36825e+04 Temperature Pressure (bar) Constr. rmsd 3.24056e+02 3.22895e+01 2.01069e-04 DD step 170999 load imb.: force 50.9% Step Time Lambda 171000 3420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07067e+03 1.02562e+04 3.78260e+01 2.83187e+00 -8.60055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73603e+04 -1.75612e+04 -1.15559e+05 3.10848e+04 -8.44746e+04 Temperature Pressure (bar) Constr. rmsd 3.19254e+02 7.58261e+01 2.00418e-04 DD step 171999 load imb.: force 47.4% Step Time Lambda 172000 3440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33972e+03 1.03298e+04 3.00252e+01 3.14607e+00 -8.54733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72615e+04 -1.77933e+04 -1.14825e+05 3.14460e+04 -8.33794e+04 Temperature Pressure (bar) Constr. rmsd 3.22964e+02 2.81356e+01 1.88078e-04 DD step 172999 load imb.: force 46.8% Step Time Lambda 173000 3460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19058e+03 1.01812e+04 2.12113e+01 9.10454e+00 -8.55524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70192e+04 -1.76979e+04 -1.14867e+05 3.12290e+04 -8.36385e+04 Temperature Pressure (bar) Constr. rmsd 3.20735e+02 9.99252e+01 1.91475e-04 DD step 173999 load imb.: force 50.6% Step Time Lambda 174000 3480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10120e+03 1.01915e+04 3.49935e+01 3.04882e+00 -8.57000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70889e+04 -1.75769e+04 -1.15035e+05 3.12301e+04 -8.38050e+04 Temperature Pressure (bar) Constr. rmsd 3.20746e+02 6.08536e+01 1.90265e-04 DD step 174999 load imb.: force 54.1% Step Time Lambda 175000 3500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17977e+03 1.03015e+04 3.05238e+01 7.48417e+00 -8.51035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76093e+04 -1.77640e+04 -1.14958e+05 3.13787e+04 -8.35789e+04 Temperature Pressure (bar) Constr. rmsd 3.22272e+02 1.37827e+02 2.01509e-04 DD step 175999 load imb.: force 50.3% Step Time Lambda 176000 3520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96389e+03 1.03457e+04 4.67563e+01 1.46284e+01 -8.59938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69037e+04 -1.76477e+04 -1.15174e+05 3.16076e+04 -8.35667e+04 Temperature Pressure (bar) Constr. rmsd 3.24623e+02 -8.48697e+00 1.86870e-04 DD step 176999 load imb.: force 46.9% Step Time Lambda 177000 3540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94399e+03 1.01874e+04 3.54506e+01 7.77290e+00 -8.61481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68641e+04 -1.75737e+04 -1.15411e+05 3.13313e+04 -8.40799e+04 Temperature Pressure (bar) Constr. rmsd 3.21785e+02 -1.28529e+01 1.91636e-04 DD step 177999 load imb.: force 47.6% Step Time Lambda 178000 3560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03437e+03 1.03123e+04 4.12766e+01 2.80624e+00 -8.54398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71776e+04 -1.76323e+04 -1.14859e+05 3.15299e+04 -8.33291e+04 Temperature Pressure (bar) Constr. rmsd 3.23825e+02 -5.62783e+01 1.99163e-04 DD step 178999 load imb.: force 46.0% Step Time Lambda 179000 3580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29366e+03 1.04054e+04 4.42954e+01 1.01146e+01 -8.56426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68751e+04 -1.77534e+04 -1.14518e+05 3.09286e+04 -8.35891e+04 Temperature Pressure (bar) Constr. rmsd 3.17649e+02 6.48350e+00 1.88603e-04 DD step 179999 load imb.: force 47.7% Step Time Lambda 180000 3600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16744e+03 1.08092e+04 3.71562e+01 3.45531e+00 -8.51762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79175e+04 -1.80530e+04 -1.15130e+05 3.11234e+04 -8.40062e+04 Temperature Pressure (bar) Constr. rmsd 3.19650e+02 2.52663e+01 2.01471e-04 DD step 180999 load imb.: force 50.2% Step Time Lambda 181000 3620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97047e+03 1.03274e+04 4.64879e+01 2.32988e+00 -8.60761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68665e+04 -1.77115e+04 -1.15307e+05 3.15771e+04 -8.37303e+04 Temperature Pressure (bar) Constr. rmsd 3.24309e+02 8.53665e-01 1.88572e-04 DD step 181999 load imb.: force 50.1% Step Time Lambda 182000 3640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30836e+03 1.06127e+04 3.49711e+01 8.99918e+00 -8.60589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71771e+04 -1.79425e+04 -1.15213e+05 3.13121e+04 -8.39013e+04 Temperature Pressure (bar) Constr. rmsd 3.21589e+02 -5.64735e+01 1.93504e-04 DD step 182999 load imb.: force 47.5% Step Time Lambda 183000 3660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17608e+03 1.05947e+04 2.37895e+01 9.56514e+00 -8.54612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73905e+04 -1.77937e+04 -1.14841e+05 3.14312e+04 -8.34101e+04 Temperature Pressure (bar) Constr. rmsd 3.22812e+02 4.69967e+01 1.91049e-04 DD step 183999 load imb.: force 50.1% Step Time Lambda 184000 3680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01969e+03 1.03090e+04 3.06014e+01 2.85559e+00 -8.54796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66611e+04 -1.76698e+04 -1.14448e+05 3.10398e+04 -8.34084e+04 Temperature Pressure (bar) Constr. rmsd 3.18792e+02 -5.56696e+01 1.96183e-04 DD step 184999 load imb.: force 53.1% Step Time Lambda 185000 3700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16578e+03 1.04328e+04 3.83294e+01 5.00230e+00 -8.56643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64697e+04 -1.76340e+04 -1.14126e+05 3.09968e+04 -8.31292e+04 Temperature Pressure (bar) Constr. rmsd 3.18350e+02 -2.38124e+01 1.84495e-04 DD step 185999 load imb.: force 51.2% Step Time Lambda 186000 3720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09205e+03 1.02249e+04 2.93410e+01 3.26545e+00 -8.51941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70609e+04 -1.75392e+04 -1.14445e+05 3.09741e+04 -8.34706e+04 Temperature Pressure (bar) Constr. rmsd 3.18117e+02 -2.21129e+01 1.99348e-04 DD step 186999 load imb.: force 46.5% Step Time Lambda 187000 3740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41393e+03 1.03085e+04 2.21927e+01 9.55366e+00 -8.54422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69587e+04 -1.77716e+04 -1.14418e+05 3.12064e+04 -8.32118e+04 Temperature Pressure (bar) Constr. rmsd 3.20503e+02 -5.92604e+01 1.91339e-04 DD step 187999 load imb.: force 46.8% Step Time Lambda 188000 3760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03264e+03 1.02371e+04 3.68167e+01 5.57499e+00 -8.58416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65568e+04 -1.74562e+04 -1.14543e+05 3.08238e+04 -8.37187e+04 Temperature Pressure (bar) Constr. rmsd 3.16573e+02 -1.73825e+01 1.82851e-04 DD step 188999 load imb.: force 48.8% Step Time Lambda 189000 3780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17977e+03 1.04541e+04 4.32141e+01 7.82474e+00 -8.59031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65831e+04 -1.77522e+04 -1.14553e+05 3.14406e+04 -8.31129e+04 Temperature Pressure (bar) Constr. rmsd 3.22908e+02 -3.45917e+01 1.91256e-04 DD step 189999 load imb.: force 51.7% Step Time Lambda 190000 3800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02702e+03 1.04280e+04 3.08817e+01 3.21418e+00 -8.59749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67975e+04 -1.77211e+04 -1.15004e+05 3.13012e+04 -8.37031e+04 Temperature Pressure (bar) Constr. rmsd 3.21477e+02 -6.79356e+00 1.88099e-04 DD step 190999 load imb.: force 47.2% Step Time Lambda 191000 3820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09416e+03 1.03049e+04 2.39345e+01 7.93512e+00 -8.57421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70537e+04 -1.77919e+04 -1.15157e+05 3.11942e+04 -8.39626e+04 Temperature Pressure (bar) Constr. rmsd 3.20377e+02 -1.00242e+02 1.84376e-04 DD step 191999 load imb.: force 50.2% Step Time Lambda 192000 3840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86732e+03 1.03948e+04 4.47530e+01 2.44767e+00 -8.56931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65019e+04 -1.76049e+04 -1.14491e+05 3.14132e+04 -8.30774e+04 Temperature Pressure (bar) Constr. rmsd 3.22627e+02 -1.24352e+01 1.95901e-04 DD step 192999 load imb.: force 49.5% Step Time Lambda 193000 3860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03639e+03 1.03679e+04 4.17268e+01 8.91578e+00 -8.57884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72688e+04 -1.76250e+04 -1.15227e+05 3.11643e+04 -8.40630e+04 Temperature Pressure (bar) Constr. rmsd 3.20070e+02 -3.45419e+01 1.86277e-04 DD step 193999 load imb.: force 50.2% Step Time Lambda 194000 3880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08737e+03 1.04136e+04 3.93931e+01 1.04316e+01 -8.52197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71584e+04 -1.76749e+04 -1.14502e+05 3.17418e+04 -8.27605e+04 Temperature Pressure (bar) Constr. rmsd 3.26001e+02 -4.48949e+00 1.97596e-04 DD step 194999 load imb.: force 55.8% Step Time Lambda 195000 3900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01259e+03 1.04077e+04 2.39428e+01 3.94956e+00 -8.56202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70711e+04 -1.77070e+04 -1.14950e+05 3.13501e+04 -8.36000e+04 Temperature Pressure (bar) Constr. rmsd 3.21978e+02 2.06848e+01 1.85501e-04 DD step 195999 load imb.: force 48.8% Step Time Lambda 196000 3920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18425e+03 1.03373e+04 2.97899e+01 1.04235e+01 -8.63218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66230e+04 -1.77618e+04 -1.15145e+05 3.14652e+04 -8.36796e+04 Temperature Pressure (bar) Constr. rmsd 3.23160e+02 -1.34313e+02 1.86113e-04 DD step 196999 load imb.: force 47.7% Step Time Lambda 197000 3940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28785e+03 1.04719e+04 2.86140e+01 3.03607e+00 -8.54165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72669e+04 -1.79089e+04 -1.14801e+05 3.14093e+04 -8.33916e+04 Temperature Pressure (bar) Constr. rmsd 3.22587e+02 1.59234e+01 1.97638e-04 DD step 197999 load imb.: force 51.8% Step Time Lambda 198000 3960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97470e+03 1.04821e+04 2.81497e+01 3.25280e+00 -8.56180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72236e+04 -1.78314e+04 -1.15185e+05 3.08357e+04 -8.43492e+04 Temperature Pressure (bar) Constr. rmsd 3.16696e+02 6.37619e+01 2.07092e-04 DD step 198999 load imb.: force 50.6% Step Time Lambda 199000 3980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10944e+03 1.03456e+04 3.18885e+01 5.87554e+00 -8.55664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74757e+04 -1.77767e+04 -1.15326e+05 3.12336e+04 -8.40923e+04 Temperature Pressure (bar) Constr. rmsd 3.20782e+02 2.29992e+00 2.03185e-04 DD step 199999 load imb.: force 54.0% Step Time Lambda 200000 4000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86045e+03 1.03424e+04 2.70545e+01 4.03936e+00 -8.54880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66351e+04 -1.76836e+04 -1.14573e+05 3.13446e+04 -8.32281e+04 Temperature Pressure (bar) Constr. rmsd 3.21922e+02 -8.99313e+00 2.00846e-04 DD step 200999 load imb.: force 48.5% Step Time Lambda 201000 4020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19555e+03 1.04317e+04 3.68851e+01 1.82237e+00 -8.58154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71881e+04 -1.77932e+04 -1.15131e+05 3.09130e+04 -8.42177e+04 Temperature Pressure (bar) Constr. rmsd 3.17489e+02 1.33318e+01 2.00878e-04 DD step 201999 load imb.: force 49.0% Step Time Lambda 202000 4040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29412e+03 1.03594e+04 2.28745e+01 1.80113e+00 -8.64407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73278e+04 -1.79035e+04 -1.15994e+05 3.16199e+04 -8.43740e+04 Temperature Pressure (bar) Constr. rmsd 3.24749e+02 4.02232e+01 1.99934e-04 DD step 202999 load imb.: force 54.0% Step Time Lambda 203000 4060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00887e+03 1.06785e+04 3.50578e+01 4.77043e+00 -8.54496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77016e+04 -1.78095e+04 -1.15233e+05 3.09620e+04 -8.42715e+04 Temperature Pressure (bar) Constr. rmsd 3.17992e+02 -4.73052e+01 1.90765e-04 DD step 203999 load imb.: force 59.4% Step Time Lambda 204000 4080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03124e+03 1.04303e+04 3.11967e+01 2.72593e+00 -8.56815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69900e+04 -1.77005e+04 -1.14877e+05 3.07959e+04 -8.40807e+04 Temperature Pressure (bar) Constr. rmsd 3.16287e+02 -5.91446e+01 2.04821e-04 DD step 204999 load imb.: force 58.2% Step Time Lambda 205000 4100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41763e+03 1.05372e+04 4.39039e+01 3.87439e+00 -8.53965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70528e+04 -1.78104e+04 -1.14257e+05 3.10490e+04 -8.32081e+04 Temperature Pressure (bar) Constr. rmsd 3.18886e+02 4.46238e+01 1.86541e-04 DD step 205999 load imb.: force 54.6% Step Time Lambda 206000 4120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31151e+03 1.03158e+04 3.86793e+01 4.05912e+00 -8.54327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71475e+04 -1.78346e+04 -1.14745e+05 3.11919e+04 -8.35528e+04 Temperature Pressure (bar) Constr. rmsd 3.20354e+02 -9.41279e+00 2.00013e-04 DD step 206999 load imb.: force 53.6% Step Time Lambda 207000 4140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96720e+03 1.00667e+04 2.58660e+01 3.88352e+00 -8.58583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69187e+04 -1.75425e+04 -1.15256e+05 3.13977e+04 -8.38582e+04 Temperature Pressure (bar) Constr. rmsd 3.22467e+02 1.00024e+00 1.94559e-04 DD step 207999 load imb.: force 50.0% Step Time Lambda 208000 4160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40842e+03 1.03077e+04 5.65073e+01 6.43130e+00 -8.56369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72535e+04 -1.79196e+04 -1.15031e+05 3.07289e+04 -8.43020e+04 Temperature Pressure (bar) Constr. rmsd 3.15599e+02 4.27971e+01 1.96794e-04 DD step 208999 load imb.: force 52.5% Step Time Lambda 209000 4180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06317e+03 1.02318e+04 3.37108e+01 7.05374e+00 -8.59537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68704e+04 -1.75537e+04 -1.15042e+05 3.12107e+04 -8.38314e+04 Temperature Pressure (bar) Constr. rmsd 3.20547e+02 4.08572e+01 2.06502e-04 Writing checkpoint, step 209010 at Tue Dec 2 10:13:43 2014 DD step 209999 load imb.: force 44.7% Step Time Lambda 210000 4200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.73891e+03 1.01936e+04 3.42584e+01 4.70214e+00 -8.59912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68645e+04 -1.76340e+04 -1.15518e+05 3.10644e+04 -8.44538e+04 Temperature Pressure (bar) Constr. rmsd 3.19045e+02 -3.08055e+01 1.86389e-04 DD step 210999 load imb.: force 45.3% Step Time Lambda 211000 4220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98035e+03 1.05451e+04 3.71171e+01 6.56361e+00 -8.66993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66076e+04 -1.76030e+04 -1.15341e+05 3.04079e+04 -8.49328e+04 Temperature Pressure (bar) Constr. rmsd 3.12301e+02 -7.22494e+01 1.77471e-04 DD step 211999 load imb.: force 50.3% Step Time Lambda 212000 4240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03229e+03 1.04005e+04 4.54446e+01 4.82471e+00 -8.60762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77345e+04 -1.79060e+04 -1.16234e+05 3.16261e+04 -8.46076e+04 Temperature Pressure (bar) Constr. rmsd 3.24814e+02 -2.55069e+01 1.89732e-04 DD step 212999 load imb.: force 51.0% Step Time Lambda 213000 4260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08912e+03 1.03956e+04 3.13294e+01 3.44421e+00 -8.58270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66860e+04 -1.77418e+04 -1.14735e+05 3.16788e+04 -8.30563e+04 Temperature Pressure (bar) Constr. rmsd 3.25355e+02 2.59722e+00 1.98164e-04 DD step 213999 load imb.: force 54.0% Step Time Lambda 214000 4280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02080e+03 1.04111e+04 2.25759e+01 3.42179e+00 -8.53590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66798e+04 -1.75151e+04 -1.14096e+05 3.11248e+04 -8.29711e+04 Temperature Pressure (bar) Constr. rmsd 3.19665e+02 -1.64235e+01 2.13166e-04 DD step 214999 load imb.: force 52.7% Step Time Lambda 215000 4300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13984e+03 1.04668e+04 4.23161e+01 4.03214e+00 -8.58849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69290e+04 -1.78741e+04 -1.15035e+05 3.12965e+04 -8.37386e+04 Temperature Pressure (bar) Constr. rmsd 3.21428e+02 7.09038e+01 1.98213e-04 DD step 215999 load imb.: force 44.8% Step Time Lambda 216000 4320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01879e+03 1.04340e+04 2.44434e+01 3.52125e+00 -8.59342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70748e+04 -1.76947e+04 -1.15223e+05 3.12622e+04 -8.39608e+04 Temperature Pressure (bar) Constr. rmsd 3.21075e+02 1.55469e+01 2.12001e-04 DD step 216999 load imb.: force 49.9% Step Time Lambda 217000 4340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02531e+03 1.04203e+04 2.33294e+01 3.54478e+00 -8.63300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71940e+04 -1.79337e+04 -1.15985e+05 3.07102e+04 -8.52749e+04 Temperature Pressure (bar) Constr. rmsd 3.15407e+02 -3.23667e+01 2.01282e-04 DD step 217999 load imb.: force 51.6% Step Time Lambda 218000 4360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04376e+03 1.03793e+04 3.48246e+01 1.85124e+00 -8.58352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70392e+04 -1.77493e+04 -1.15164e+05 3.12178e+04 -8.39461e+04 Temperature Pressure (bar) Constr. rmsd 3.20620e+02 -1.79980e+01 1.99039e-04 DD step 218999 load imb.: force 46.8% Step Time Lambda 219000 4380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96221e+03 1.04469e+04 3.16292e+01 8.83838e+00 -8.62991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73205e+04 -1.76354e+04 -1.15805e+05 3.12667e+04 -8.45387e+04 Temperature Pressure (bar) Constr. rmsd 3.21122e+02 6.04374e+01 1.96441e-04 DD step 219999 load imb.: force 44.3% Step Time Lambda 220000 4400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26548e+03 1.01734e+04 3.29786e+01 8.31474e+00 -8.52182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69853e+04 -1.76008e+04 -1.14324e+05 3.11867e+04 -8.31374e+04 Temperature Pressure (bar) Constr. rmsd 3.20300e+02 -7.59886e+01 2.04896e-04 DD step 220999 load imb.: force 52.9% Step Time Lambda 221000 4420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85793e+03 1.03922e+04 3.05029e+01 7.94027e+00 -8.60400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71665e+04 -1.78528e+04 -1.15771e+05 3.17610e+04 -8.40098e+04 Temperature Pressure (bar) Constr. rmsd 3.26199e+02 2.43807e+01 1.99860e-04 DD step 221999 load imb.: force 45.4% Step Time Lambda 222000 4440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15320e+03 1.04628e+04 4.43858e+01 1.40021e+00 -8.63778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71692e+04 -1.76990e+04 -1.15584e+05 3.13061e+04 -8.42781e+04 Temperature Pressure (bar) Constr. rmsd 3.21526e+02 -5.10788e+00 2.03592e-04 DD step 222999 load imb.: force 47.4% Step Time Lambda 223000 4460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83752e+03 1.01559e+04 4.03722e+01 1.45219e+00 -8.53279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71407e+04 -1.76186e+04 -1.15052e+05 3.10713e+04 -8.39807e+04 Temperature Pressure (bar) Constr. rmsd 3.19115e+02 -3.00526e+01 1.89726e-04 DD step 223999 load imb.: force 47.1% Step Time Lambda 224000 4480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96388e+03 1.04623e+04 1.84775e+01 6.38937e+00 -8.58904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75802e+04 -1.76753e+04 -1.15695e+05 3.12343e+04 -8.44606e+04 Temperature Pressure (bar) Constr. rmsd 3.20789e+02 -2.86989e+01 1.95433e-04 DD step 224999 load imb.: force 47.8% Step Time Lambda 225000 4500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06443e+03 1.06585e+04 3.00511e+01 3.90403e+00 -8.53410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72700e+04 -1.78276e+04 -1.14682e+05 3.12154e+04 -8.34663e+04 Temperature Pressure (bar) Constr. rmsd 3.20595e+02 -1.33667e+02 1.89047e-04 DD step 225999 load imb.: force 51.7% Step Time Lambda 226000 4520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23374e+03 1.04560e+04 2.85963e+01 8.94752e+00 -8.59120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73045e+04 -1.77721e+04 -1.15261e+05 3.10316e+04 -8.42298e+04 Temperature Pressure (bar) Constr. rmsd 3.18707e+02 2.90140e+01 1.97401e-04 DD step 226999 load imb.: force 50.1% Step Time Lambda 227000 4540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32519e+03 1.04386e+04 4.11298e+01 1.61878e+00 -8.62190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75371e+04 -1.78974e+04 -1.15847e+05 3.07773e+04 -8.50697e+04 Temperature Pressure (bar) Constr. rmsd 3.16095e+02 -3.30095e+01 2.17112e-04 DD step 227999 load imb.: force 49.4% Step Time Lambda 228000 4560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13483e+03 1.04931e+04 3.72404e+01 2.26341e+00 -8.59469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72150e+04 -1.79179e+04 -1.15412e+05 3.09353e+04 -8.44771e+04 Temperature Pressure (bar) Constr. rmsd 3.17719e+02 4.07727e+01 2.09719e-04 DD step 228999 load imb.: force 55.1% Step Time Lambda 229000 4580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12695e+03 1.03746e+04 2.69550e+01 3.17345e+00 -8.59188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72610e+04 -1.76979e+04 -1.15346e+05 3.12608e+04 -8.40852e+04 Temperature Pressure (bar) Constr. rmsd 3.21062e+02 2.92001e+01 1.87634e-04 DD step 229999 load imb.: force 55.3% Step Time Lambda 230000 4600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98359e+03 1.04879e+04 3.83258e+01 9.91450e+00 -8.59179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76847e+04 -1.80086e+04 -1.16091e+05 3.11400e+04 -8.49514e+04 Temperature Pressure (bar) Constr. rmsd 3.19821e+02 4.97706e+01 1.98748e-04 DD step 230999 load imb.: force 47.9% Step Time Lambda 231000 4620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17741e+03 1.00480e+04 2.79597e+01 9.37246e+00 -8.56484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65108e+04 -1.76364e+04 -1.14533e+05 3.10172e+04 -8.35157e+04 Temperature Pressure (bar) Constr. rmsd 3.18559e+02 1.21227e+02 1.82887e-04 DD step 231999 load imb.: force 45.0% Step Time Lambda 232000 4640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05834e+03 1.06251e+04 4.28748e+01 6.52162e+00 -8.63681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78577e+04 -1.77998e+04 -1.16293e+05 3.14190e+04 -8.48738e+04 Temperature Pressure (bar) Constr. rmsd 3.22686e+02 2.33216e+01 1.99693e-04 DD step 232999 load imb.: force 49.8% Step Time Lambda 233000 4660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07028e+03 1.04748e+04 3.68848e+01 3.56065e+00 -8.63581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68691e+04 -1.79198e+04 -1.15562e+05 3.14930e+04 -8.40685e+04 Temperature Pressure (bar) Constr. rmsd 3.23446e+02 -5.00268e+01 1.95569e-04 DD step 233999 load imb.: force 48.5% Step Time Lambda 234000 4680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17062e+03 1.04442e+04 3.49479e+01 5.29319e+00 -8.66602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67684e+04 -1.78482e+04 -1.15622e+05 3.12087e+04 -8.44131e+04 Temperature Pressure (bar) Constr. rmsd 3.20526e+02 2.04504e+01 1.90744e-04 DD step 234999 load imb.: force 49.0% Step Time Lambda 235000 4700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08978e+03 1.02667e+04 2.70754e+01 4.84721e+00 -8.53634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69839e+04 -1.77985e+04 -1.14757e+05 3.10548e+04 -8.37026e+04 Temperature Pressure (bar) Constr. rmsd 3.18945e+02 5.57384e+01 1.92958e-04 DD step 235999 load imb.: force 46.3% Step Time Lambda 236000 4720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43818e+03 1.04699e+04 4.32365e+01 4.59054e+00 -8.65451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72922e+04 -1.78865e+04 -1.15768e+05 3.13083e+04 -8.44596e+04 Temperature Pressure (bar) Constr. rmsd 3.21549e+02 5.20718e+01 1.89672e-04 DD step 236999 load imb.: force 51.1% Step Time Lambda 237000 4740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19463e+03 1.02097e+04 5.58841e+01 2.28687e+00 -8.58274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69825e+04 -1.77810e+04 -1.15128e+05 3.09347e+04 -8.41937e+04 Temperature Pressure (bar) Constr. rmsd 3.17712e+02 -4.95185e+01 1.98023e-04 DD step 237999 load imb.: force 44.9% Step Time Lambda 238000 4760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04718e+03 1.04748e+04 3.42179e+01 1.00495e+01 -8.56022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68699e+04 -1.76846e+04 -1.14590e+05 3.08242e+04 -8.37662e+04 Temperature Pressure (bar) Constr. rmsd 3.16578e+02 -5.36995e+01 1.95058e-04 DD step 238999 load imb.: force 47.0% Step Time Lambda 239000 4780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27117e+03 1.01980e+04 2.97801e+01 8.12608e+00 -8.57890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67929e+04 -1.77451e+04 -1.14820e+05 3.06894e+04 -8.41304e+04 Temperature Pressure (bar) Constr. rmsd 3.15193e+02 8.45897e+00 1.97666e-04 DD step 239999 load imb.: force 50.5% Step Time Lambda 240000 4800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03612e+03 1.04466e+04 4.09676e+01 5.52629e+00 -8.63230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71997e+04 -1.76653e+04 -1.15659e+05 3.12627e+04 -8.43961e+04 Temperature Pressure (bar) Constr. rmsd 3.21081e+02 -3.33682e+01 2.05949e-04 DD step 240999 load imb.: force 48.8% Step Time Lambda 241000 4820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15938e+03 1.03833e+04 4.10024e+01 2.66556e-01 -8.56988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72390e+04 -1.78567e+04 -1.15210e+05 3.14673e+04 -8.37431e+04 Temperature Pressure (bar) Constr. rmsd 3.23182e+02 4.73062e+01 1.91506e-04 DD step 241999 load imb.: force 48.7% Step Time Lambda 242000 4840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16241e+03 1.03237e+04 3.99404e+01 3.19296e+00 -8.60470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69469e+04 -1.75556e+04 -1.15020e+05 3.11067e+04 -8.39135e+04 Temperature Pressure (bar) Constr. rmsd 3.19479e+02 1.73221e+01 1.93872e-04 DD step 242999 load imb.: force 48.5% Step Time Lambda 243000 4860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20555e+03 1.04528e+04 3.22478e+01 3.88070e+00 -8.63586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69102e+04 -1.78490e+04 -1.15423e+05 3.14420e+04 -8.39815e+04 Temperature Pressure (bar) Constr. rmsd 3.22922e+02 -2.88001e+01 1.89787e-04 DD step 243999 load imb.: force 49.2% Step Time Lambda 244000 4880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10753e+03 1.03075e+04 3.25311e+01 7.62347e+00 -8.55830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72152e+04 -1.76814e+04 -1.15025e+05 3.12272e+04 -8.37974e+04 Temperature Pressure (bar) Constr. rmsd 3.20716e+02 3.46879e+01 1.95167e-04 DD step 244999 load imb.: force 50.6% Step Time Lambda 245000 4900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05462e+03 1.04289e+04 2.98554e+01 5.38399e+00 -8.57667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69309e+04 -1.76954e+04 -1.14874e+05 3.08776e+04 -8.39967e+04 Temperature Pressure (bar) Constr. rmsd 3.17125e+02 -4.08049e+01 1.95199e-04 DD step 245999 load imb.: force 45.7% Step Time Lambda 246000 4920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16942e+03 1.03909e+04 2.93287e+01 7.15769e+00 -8.61070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66492e+04 -1.78190e+04 -1.14978e+05 3.06258e+04 -8.43526e+04 Temperature Pressure (bar) Constr. rmsd 3.14540e+02 -1.00847e+02 1.97365e-04 DD step 246999 load imb.: force 47.5% Step Time Lambda 247000 4940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29329e+03 1.04562e+04 2.65951e+01 5.34306e+00 -8.62742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74078e+04 -1.78779e+04 -1.15778e+05 3.14334e+04 -8.43450e+04 Temperature Pressure (bar) Constr. rmsd 3.22834e+02 -3.77360e+01 1.93036e-04 DD step 247999 load imb.: force 47.7% Step Time Lambda 248000 4960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93322e+03 1.02457e+04 2.01411e+01 5.54834e+00 -8.56772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69796e+04 -1.75562e+04 -1.15008e+05 3.09491e+04 -8.40593e+04 Temperature Pressure (bar) Constr. rmsd 3.17860e+02 5.75365e+01 1.91188e-04 DD step 248999 load imb.: force 47.7% Step Time Lambda 249000 4980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07876e+03 1.03161e+04 3.32363e+01 7.89014e+00 -8.58337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69146e+04 -1.76833e+04 -1.14996e+05 3.14595e+04 -8.35361e+04 Temperature Pressure (bar) Constr. rmsd 3.23102e+02 -8.17070e+01 1.90122e-04 DD step 249999 load imb.: force 43.4% Step Time Lambda 250000 5000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88488e+03 1.02045e+04 4.65058e+01 2.53850e+00 -8.64852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.63187e+04 -1.74969e+04 -1.15162e+05 3.14687e+04 -8.36938e+04 Temperature Pressure (bar) Constr. rmsd 3.23196e+02 9.33876e+00 2.02701e-04 DD step 250999 load imb.: force 48.4% Step Time Lambda 251000 5020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16352e+03 1.03169e+04 2.51628e+01 1.46632e+00 -8.55032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70763e+04 -1.76751e+04 -1.14748e+05 3.15389e+04 -8.32087e+04 Temperature Pressure (bar) Constr. rmsd 3.23918e+02 3.53703e+01 1.91442e-04 DD step 251999 load imb.: force 50.1% Step Time Lambda 252000 5040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36317e+03 1.01828e+04 3.52299e+01 7.44784e-01 -8.61040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70181e+04 -1.78299e+04 -1.15370e+05 3.09795e+04 -8.43906e+04 Temperature Pressure (bar) Constr. rmsd 3.18173e+02 3.52113e+01 1.95776e-04 DD step 252999 load imb.: force 47.2% Step Time Lambda 253000 5060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03534e+03 1.04908e+04 3.77136e+01 7.62081e+00 -8.62185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64612e+04 -1.75905e+04 -1.14699e+05 3.08804e+04 -8.38183e+04 Temperature Pressure (bar) Constr. rmsd 3.17154e+02 -5.85386e+01 1.93973e-04 DD step 253999 load imb.: force 45.0% Step Time Lambda 254000 5080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27382e+03 1.03209e+04 4.09259e+01 4.26045e+00 -8.61771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71530e+04 -1.77992e+04 -1.15489e+05 3.10937e+04 -8.43957e+04 Temperature Pressure (bar) Constr. rmsd 3.19345e+02 1.05389e+02 1.86747e-04 DD step 254999 load imb.: force 46.5% Step Time Lambda 255000 5100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23239e+03 1.05228e+04 3.19832e+01 3.15376e+00 -8.65809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64950e+04 -1.78375e+04 -1.15123e+05 3.12000e+04 -8.39230e+04 Temperature Pressure (bar) Constr. rmsd 3.20437e+02 -5.37449e+01 1.88277e-04 DD step 255999 load imb.: force 47.3% Step Time Lambda 256000 5120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26457e+03 1.02909e+04 2.92593e+01 6.04477e+00 -8.56678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70061e+04 -1.77730e+04 -1.14856e+05 3.10524e+04 -8.38037e+04 Temperature Pressure (bar) Constr. rmsd 3.18921e+02 -3.92696e+01 1.96001e-04 DD step 256999 load imb.: force 48.7% Step Time Lambda 257000 5140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30958e+03 1.03608e+04 2.97632e+01 4.62698e+00 -8.56977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75311e+04 -1.78419e+04 -1.15366e+05 3.13623e+04 -8.40036e+04 Temperature Pressure (bar) Constr. rmsd 3.22104e+02 -2.68454e+00 1.86703e-04 DD step 257999 load imb.: force 50.7% Step Time Lambda 258000 5160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97075e+03 1.03416e+04 2.56981e+01 8.45963e+00 -8.60889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68471e+04 -1.77193e+04 -1.15309e+05 3.07514e+04 -8.45574e+04 Temperature Pressure (bar) Constr. rmsd 3.15830e+02 2.83527e+01 1.85590e-04 DD step 258999 load imb.: force 47.0% Step Time Lambda 259000 5180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02428e+03 1.03679e+04 3.14922e+01 4.84071e-01 -8.60796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71028e+04 -1.79480e+04 -1.15706e+05 3.14363e+04 -8.42699e+04 Temperature Pressure (bar) Constr. rmsd 3.22864e+02 4.52719e+00 2.01709e-04 DD step 259999 load imb.: force 49.3% Step Time Lambda 260000 5200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25742e+03 1.04798e+04 2.63858e+01 6.19764e+00 -8.63186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72193e+04 -1.79442e+04 -1.15712e+05 3.08890e+04 -8.48233e+04 Temperature Pressure (bar) Constr. rmsd 3.17242e+02 -9.15477e+01 1.88695e-04 DD step 260999 load imb.: force 50.0% Step Time Lambda 261000 5220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16443e+03 1.03421e+04 1.94989e+01 4.36655e+00 -8.57924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70561e+04 -1.76360e+04 -1.14954e+05 3.13273e+04 -8.36268e+04 Temperature Pressure (bar) Constr. rmsd 3.21744e+02 9.21219e+01 1.97728e-04 Writing checkpoint, step 261010 at Tue Dec 2 10:28:21 2014 DD step 261999 load imb.: force 51.1% Step Time Lambda 262000 5240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29625e+03 1.04123e+04 2.55765e+01 5.14394e+00 -8.64948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73260e+04 -1.79367e+04 -1.16018e+05 3.11017e+04 -8.49166e+04 Temperature Pressure (bar) Constr. rmsd 3.19427e+02 -4.96860e+01 1.81495e-04 DD step 262999 load imb.: force 44.3% Step Time Lambda 263000 5260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29117e+03 1.04619e+04 3.01230e+01 6.71570e+00 -8.55365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73611e+04 -1.79242e+04 -1.15032e+05 3.18327e+04 -8.31991e+04 Temperature Pressure (bar) Constr. rmsd 3.26935e+02 2.61597e+01 2.04833e-04 DD step 263999 load imb.: force 44.0% Step Time Lambda 264000 5280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08880e+03 1.02722e+04 4.21720e+01 9.28179e+00 -8.56769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72967e+04 -1.77266e+04 -1.15288e+05 3.18514e+04 -8.34364e+04 Temperature Pressure (bar) Constr. rmsd 3.27127e+02 -4.45792e+01 2.07122e-04 DD step 264999 load imb.: force 47.5% Step Time Lambda 265000 5300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25568e+03 1.02688e+04 3.54666e+01 3.08032e+00 -8.53786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72809e+04 -1.78719e+04 -1.14968e+05 3.12438e+04 -8.37245e+04 Temperature Pressure (bar) Constr. rmsd 3.20887e+02 1.45269e+02 2.21431e-04 DD step 265999 load imb.: force 43.4% Step Time Lambda 266000 5320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13446e+03 1.02539e+04 3.28772e+01 4.77844e+00 -8.62814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72782e+04 -1.77490e+04 -1.15883e+05 3.13445e+04 -8.45380e+04 Temperature Pressure (bar) Constr. rmsd 3.21921e+02 -3.02227e+01 1.82363e-04 DD step 266999 load imb.: force 51.2% Step Time Lambda 267000 5340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06945e+03 1.06761e+04 2.24229e+01 2.00907e+00 -8.61584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79602e+04 -1.80106e+04 -1.16359e+05 3.10912e+04 -8.52681e+04 Temperature Pressure (bar) Constr. rmsd 3.19319e+02 -1.80919e+01 2.00477e-04 DD step 267999 load imb.: force 47.9% Step Time Lambda 268000 5360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17248e+03 1.03316e+04 4.15851e+01 1.15013e+01 -8.61213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69236e+04 -1.79404e+04 -1.15428e+05 3.13026e+04 -8.41255e+04 Temperature Pressure (bar) Constr. rmsd 3.21490e+02 -2.87473e+01 2.01280e-04 DD step 268999 load imb.: force 44.8% Step Time Lambda 269000 5380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10896e+03 1.03587e+04 2.88303e+01 4.08161e+00 -8.55979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72948e+04 -1.77344e+04 -1.15126e+05 3.15663e+04 -8.35601e+04 Temperature Pressure (bar) Constr. rmsd 3.24199e+02 3.18787e+00 1.95197e-04 DD step 269999 load imb.: force 47.4% Step Time Lambda 270000 5400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14665e+03 1.02776e+04 3.15018e+01 5.30927e+00 -8.58575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72337e+04 -1.77321e+04 -1.15362e+05 3.12201e+04 -8.41421e+04 Temperature Pressure (bar) Constr. rmsd 3.20643e+02 -5.23628e+01 1.94797e-04 DD step 270999 load imb.: force 55.9% Step Time Lambda 271000 5420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16502e+03 1.02301e+04 1.45177e+01 4.54433e+00 -8.62048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66886e+04 -1.75348e+04 -1.15014e+05 3.11832e+04 -8.38308e+04 Temperature Pressure (bar) Constr. rmsd 3.20264e+02 -4.99428e+01 1.95759e-04 DD step 271999 load imb.: force 47.6% Step Time Lambda 272000 5440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37143e+03 1.03599e+04 4.36889e+01 4.63253e+00 -8.58785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73867e+04 -1.78326e+04 -1.15318e+05 3.13089e+04 -8.40092e+04 Temperature Pressure (bar) Constr. rmsd 3.21555e+02 1.39923e+01 1.95256e-04 DD step 272999 load imb.: force 46.5% Step Time Lambda 273000 5460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15786e+03 1.03322e+04 3.15484e+01 4.92600e+00 -8.64964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72991e+04 -1.77933e+04 -1.16062e+05 3.13134e+04 -8.47488e+04 Temperature Pressure (bar) Constr. rmsd 3.21602e+02 1.34922e+01 2.13947e-04 DD step 273999 load imb.: force 45.8% Step Time Lambda 274000 5480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09780e+03 1.02481e+04 1.40432e+01 5.27861e+00 -8.62201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71788e+04 -1.78533e+04 -1.15887e+05 3.11226e+04 -8.47643e+04 Temperature Pressure (bar) Constr. rmsd 3.19642e+02 -6.26344e+01 1.83751e-04 DD step 274999 load imb.: force 56.1% Step Time Lambda 275000 5500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16869e+03 1.04889e+04 2.50093e+01 7.49951e+00 -8.60965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72675e+04 -1.77113e+04 -1.15385e+05 3.08476e+04 -8.45376e+04 Temperature Pressure (bar) Constr. rmsd 3.16818e+02 -6.89379e+01 1.94028e-04 DD step 275999 load imb.: force 47.3% Step Time Lambda 276000 5520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01816e+03 1.03579e+04 4.80236e+01 4.94744e+00 -8.59918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73546e+04 -1.77170e+04 -1.15634e+05 3.14047e+04 -8.42296e+04 Temperature Pressure (bar) Constr. rmsd 3.22539e+02 -1.09384e+01 1.88554e-04 DD step 276999 load imb.: force 44.7% Step Time Lambda 277000 5540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26787e+03 1.03736e+04 4.82539e+01 3.85153e+00 -8.61061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70235e+04 -1.77524e+04 -1.15188e+05 3.11183e+04 -8.40701e+04 Temperature Pressure (bar) Constr. rmsd 3.19598e+02 -8.02166e+00 2.00834e-04 DD step 277999 load imb.: force 48.2% Step Time Lambda 278000 5560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.54627e+03 1.05362e+04 2.97769e+01 7.17561e+00 -8.67142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70752e+04 -1.78319e+04 -1.15502e+05 3.12555e+04 -8.42464e+04 Temperature Pressure (bar) Constr. rmsd 3.21007e+02 -6.62632e+01 1.94469e-04 DD step 278999 load imb.: force 50.6% Step Time Lambda 279000 5580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96594e+03 1.06002e+04 3.90454e+01 8.13303e+00 -8.56495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74275e+04 -1.78557e+04 -1.15319e+05 3.12125e+04 -8.41069e+04 Temperature Pressure (bar) Constr. rmsd 3.20565e+02 2.43826e+01 2.00737e-04 DD step 279999 load imb.: force 46.1% Step Time Lambda 280000 5600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10193e+03 1.01669e+04 2.46977e+01 6.81036e+00 -8.61440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65550e+04 -1.77709e+04 -1.15170e+05 3.11161e+04 -8.40534e+04 Temperature Pressure (bar) Constr. rmsd 3.19575e+02 -3.53904e+01 1.98834e-04 DD step 280999 load imb.: force 43.8% Step Time Lambda 281000 5620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79291e+03 1.04247e+04 3.94285e+01 4.09852e+00 -8.60640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72518e+04 -1.77418e+04 -1.15797e+05 3.14088e+04 -8.43878e+04 Temperature Pressure (bar) Constr. rmsd 3.22581e+02 3.00971e+01 1.88827e-04 DD step 281999 load imb.: force 48.7% Step Time Lambda 282000 5640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07463e+03 1.03898e+04 2.70149e+01 5.99961e+00 -8.57582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71919e+04 -1.77545e+04 -1.15207e+05 3.05433e+04 -8.46639e+04 Temperature Pressure (bar) Constr. rmsd 3.13692e+02 8.16243e+00 1.83640e-04 DD step 282999 load imb.: force 49.0% Step Time Lambda 283000 5660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32245e+03 1.05449e+04 3.38719e+01 4.96552e+00 -8.61716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73460e+04 -1.80425e+04 -1.15654e+05 3.09409e+04 -8.47130e+04 Temperature Pressure (bar) Constr. rmsd 3.17776e+02 -1.80241e+01 1.95188e-04 DD step 283999 load imb.: force 51.8% Step Time Lambda 284000 5680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01386e+03 1.04474e+04 4.35841e+01 9.93422e+00 -8.61089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71265e+04 -1.76838e+04 -1.15404e+05 3.10432e+04 -8.43611e+04 Temperature Pressure (bar) Constr. rmsd 3.18827e+02 3.24919e+01 1.90496e-04 DD step 284999 load imb.: force 48.4% Step Time Lambda 285000 5700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20666e+03 1.02076e+04 4.97036e+01 8.73546e-01 -8.58838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72408e+04 -1.78080e+04 -1.15468e+05 3.16019e+04 -8.38659e+04 Temperature Pressure (bar) Constr. rmsd 3.24564e+02 5.20579e+01 1.97797e-04 DD step 285999 load imb.: force 42.1% Step Time Lambda 286000 5720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25864e+03 1.03440e+04 1.48210e+01 1.86322e+00 -8.63321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71870e+04 -1.77179e+04 -1.15618e+05 3.13708e+04 -8.42468e+04 Temperature Pressure (bar) Constr. rmsd 3.22191e+02 -2.27926e+00 1.97172e-04 DD step 286999 load imb.: force 45.2% Step Time Lambda 287000 5740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92589e+03 1.00254e+04 3.95807e+01 2.69921e+00 -8.65445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66210e+04 -1.76113e+04 -1.15783e+05 3.11082e+04 -8.46751e+04 Temperature Pressure (bar) Constr. rmsd 3.19494e+02 -1.46384e+01 1.94401e-04 DD step 287999 load imb.: force 45.1% Step Time Lambda 288000 5760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23723e+03 1.01707e+04 2.39273e+01 5.00219e+00 -8.55861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66010e+04 -1.77973e+04 -1.14548e+05 3.10450e+04 -8.35026e+04 Temperature Pressure (bar) Constr. rmsd 3.18845e+02 -3.78025e+01 2.01218e-04 DD step 288999 load imb.: force 44.6% Step Time Lambda 289000 5780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32365e+03 1.01835e+04 3.65352e+01 7.38676e+00 -8.63821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66298e+04 -1.78202e+04 -1.15281e+05 3.10842e+04 -8.41967e+04 Temperature Pressure (bar) Constr. rmsd 3.19248e+02 3.59514e+01 1.88242e-04 DD step 289999 load imb.: force 54.7% Step Time Lambda 290000 5800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27139e+03 1.04137e+04 2.63113e+01 4.76661e+00 -8.53642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73654e+04 -1.80306e+04 -1.15044e+05 3.10608e+04 -8.39833e+04 Temperature Pressure (bar) Constr. rmsd 3.19007e+02 -1.02815e+01 1.90039e-04 DD step 290999 load imb.: force 45.0% Step Time Lambda 291000 5820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10149e+03 1.03472e+04 1.94665e+01 9.02524e-01 -8.61841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74331e+04 -1.75946e+04 -1.15743e+05 3.16458e+04 -8.40970e+04 Temperature Pressure (bar) Constr. rmsd 3.25015e+02 5.09011e+01 1.94869e-04 DD step 291999 load imb.: force 46.7% Step Time Lambda 292000 5840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95583e+03 1.03723e+04 3.46507e+01 2.13650e+00 -8.68251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73361e+04 -1.76740e+04 -1.16470e+05 3.16696e+04 -8.48007e+04 Temperature Pressure (bar) Constr. rmsd 3.25260e+02 -9.27206e+00 2.02260e-04 DD step 292999 load imb.: force 50.2% Step Time Lambda 293000 5860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19374e+03 1.04360e+04 3.74643e+01 7.80733e+00 -8.59962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69361e+04 -1.77631e+04 -1.15020e+05 3.13616e+04 -8.36587e+04 Temperature Pressure (bar) Constr. rmsd 3.22097e+02 1.90565e+01 2.00606e-04 DD step 293999 load imb.: force 50.1% Step Time Lambda 294000 5880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07626e+03 1.04087e+04 1.83059e+01 1.54579e+01 -8.56477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70485e+04 -1.78147e+04 -1.14992e+05 3.08156e+04 -8.41765e+04 Temperature Pressure (bar) Constr. rmsd 3.16489e+02 -4.97100e+01 1.90648e-04 DD step 294999 load imb.: force 50.5% Step Time Lambda 295000 5900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84614e+03 1.03682e+04 3.47489e+01 3.29106e+00 -8.59982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70436e+04 -1.77074e+04 -1.15497e+05 3.13901e+04 -8.41066e+04 Temperature Pressure (bar) Constr. rmsd 3.22390e+02 1.70562e+01 1.95463e-04 DD step 295999 load imb.: force 51.9% Step Time Lambda 296000 5920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26491e+03 1.03034e+04 5.01859e+01 4.49440e+00 -8.61935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68936e+04 -1.76515e+04 -1.15116e+05 3.13930e+04 -8.37226e+04 Temperature Pressure (bar) Constr. rmsd 3.22419e+02 -1.50644e+01 1.94269e-04 DD step 296999 load imb.: force 44.0% Step Time Lambda 297000 5940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26242e+03 1.05539e+04 3.93586e+01 5.64920e+00 -8.61376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72781e+04 -1.78637e+04 -1.15418e+05 3.12977e+04 -8.41203e+04 Temperature Pressure (bar) Constr. rmsd 3.21440e+02 2.96092e+01 1.97144e-04 DD step 297999 load imb.: force 46.7% Step Time Lambda 298000 5960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28279e+03 1.04192e+04 2.92801e+01 1.21432e+01 -8.63340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76472e+04 -1.78872e+04 -1.16125e+05 3.07914e+04 -8.53336e+04 Temperature Pressure (bar) Constr. rmsd 3.16240e+02 -5.50721e+01 1.83701e-04 DD step 298999 load imb.: force 50.9% Step Time Lambda 299000 5980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08100e+03 1.04232e+04 3.96335e+01 2.37349e+00 -8.64396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75451e+04 -1.78268e+04 -1.16265e+05 3.11900e+04 -8.50753e+04 Temperature Pressure (bar) Constr. rmsd 3.20335e+02 -4.90129e+00 1.93028e-04 DD step 299999 load imb.: force 57.9% Step Time Lambda 300000 6000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05223e+03 1.03522e+04 2.45652e+01 3.97745e+00 -8.56364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74851e+04 -1.78469e+04 -1.15535e+05 3.13024e+04 -8.42331e+04 Temperature Pressure (bar) Constr. rmsd 3.21488e+02 -6.55348e+01 1.95488e-04 DD step 300999 load imb.: force 54.3% Step Time Lambda 301000 6020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26408e+03 1.01357e+04 3.87645e+01 2.66189e+00 -8.49339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70338e+04 -1.76997e+04 -1.14226e+05 3.09166e+04 -8.33097e+04 Temperature Pressure (bar) Constr. rmsd 3.17526e+02 1.07778e+01 2.02187e-04 DD step 301999 load imb.: force 46.2% Step Time Lambda 302000 6040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13691e+03 1.05545e+04 2.59420e+01 8.40876e+00 -8.60575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75369e+04 -1.79808e+04 -1.15850e+05 3.08056e+04 -8.50439e+04 Temperature Pressure (bar) Constr. rmsd 3.16386e+02 4.98213e+01 1.91556e-04 DD step 302999 load imb.: force 41.5% Step Time Lambda 303000 6060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20013e+03 1.02409e+04 2.49881e+01 4.49080e+00 -8.57224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70448e+04 -1.76456e+04 -1.14942e+05 3.13076e+04 -8.36347e+04 Temperature Pressure (bar) Constr. rmsd 3.21542e+02 4.72494e+01 2.00472e-04 DD step 303999 load imb.: force 50.4% Step Time Lambda 304000 6080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14022e+03 1.04353e+04 3.15377e+01 1.01709e+01 -8.62709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69546e+04 -1.76392e+04 -1.15247e+05 3.08883e+04 -8.43591e+04 Temperature Pressure (bar) Constr. rmsd 3.17236e+02 -1.48091e+02 1.87391e-04 DD step 304999 load imb.: force 50.6% Step Time Lambda 305000 6100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30342e+03 1.05057e+04 2.80729e+01 3.69317e+00 -8.61862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71104e+04 -1.78961e+04 -1.15352e+05 3.12230e+04 -8.41287e+04 Temperature Pressure (bar) Constr. rmsd 3.20673e+02 3.70414e+01 1.90260e-04 DD step 305999 load imb.: force 45.8% Step Time Lambda 306000 6120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84905e+03 1.06378e+04 2.81922e+01 6.49270e+00 -8.58390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73437e+04 -1.76216e+04 -1.15283e+05 3.13871e+04 -8.38956e+04 Temperature Pressure (bar) Constr. rmsd 3.22359e+02 -1.59041e+01 1.94185e-04 DD step 306999 load imb.: force 46.0% Step Time Lambda 307000 6140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19159e+03 1.03706e+04 3.68501e+01 4.90328e+00 -8.61856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79712e+04 -1.77741e+04 -1.16327e+05 3.17608e+04 -8.45660e+04 Temperature Pressure (bar) Constr. rmsd 3.26197e+02 2.71955e+01 2.01710e-04 DD step 307999 load imb.: force 46.6% Step Time Lambda 308000 6160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03222e+03 1.03010e+04 3.03731e+01 1.22904e+01 -8.57941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72998e+04 -1.77397e+04 -1.15458e+05 3.12325e+04 -8.42252e+04 Temperature Pressure (bar) Constr. rmsd 3.20771e+02 -1.31254e+01 1.83825e-04 DD step 308999 load imb.: force 51.4% Step Time Lambda 309000 6180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19946e+03 1.01378e+04 2.19479e+01 2.51641e+00 -8.55809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69670e+04 -1.78664e+04 -1.15053e+05 3.13363e+04 -8.37163e+04 Temperature Pressure (bar) Constr. rmsd 3.21836e+02 6.96548e+00 1.86151e-04 DD step 309999 load imb.: force 46.6% Step Time Lambda 310000 6200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82037e+03 1.02243e+04 3.11817e+01 3.99108e+00 -8.63028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70014e+04 -1.77969e+04 -1.16021e+05 3.09268e+04 -8.50946e+04 Temperature Pressure (bar) Constr. rmsd 3.17631e+02 4.53513e+01 2.03730e-04 DD step 310999 load imb.: force 45.7% Step Time Lambda 311000 6220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30049e+03 1.03062e+04 2.86730e+01 7.04127e+00 -8.66187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69937e+04 -1.77341e+04 -1.15704e+05 3.08897e+04 -8.48144e+04 Temperature Pressure (bar) Constr. rmsd 3.17250e+02 -9.52828e+01 1.94742e-04 DD step 311999 load imb.: force 53.8% Step Time Lambda 312000 6240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94643e+03 1.04267e+04 4.23769e+01 9.03920e-01 -8.58572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67039e+04 -1.77026e+04 -1.14847e+05 3.11179e+04 -8.37294e+04 Temperature Pressure (bar) Constr. rmsd 3.19594e+02 -3.66741e+01 1.90906e-04 DD step 312999 load imb.: force 49.4% Step Time Lambda 313000 6260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94414e+03 1.06487e+04 3.79118e+01 4.24362e+00 -8.59592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78242e+04 -1.79784e+04 -1.16127e+05 3.11359e+04 -8.49910e+04 Temperature Pressure (bar) Constr. rmsd 3.19778e+02 6.88605e+01 1.93893e-04 DD step 313999 load imb.: force 51.7% Step Time Lambda 314000 6280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97991e+03 1.03834e+04 3.71522e+01 2.26803e+00 -8.57892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73367e+04 -1.77611e+04 -1.15484e+05 3.13389e+04 -8.41453e+04 Temperature Pressure (bar) Constr. rmsd 3.21864e+02 -4.75093e+01 1.96967e-04 DD step 314999 load imb.: force 49.3% Step Time Lambda 315000 6300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26486e+03 1.05114e+04 2.71019e+01 2.74172e+00 -8.66230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72256e+04 -1.78289e+04 -1.15871e+05 3.08946e+04 -8.49768e+04 Temperature Pressure (bar) Constr. rmsd 3.17300e+02 -1.27062e+01 1.80893e-04 DD step 315999 load imb.: force 51.1% Step Time Lambda 316000 6320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20715e+03 1.01170e+04 3.18405e+01 6.57052e+00 -8.60393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65630e+04 -1.76154e+04 -1.14855e+05 3.11947e+04 -8.36604e+04 Temperature Pressure (bar) Constr. rmsd 3.20382e+02 -3.61320e+01 1.96791e-04 DD step 316999 load imb.: force 57.1% Step Time Lambda 317000 6340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04746e+03 1.04470e+04 3.66582e+01 5.48552e+00 -8.67128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69284e+04 -1.78615e+04 -1.15966e+05 3.08985e+04 -8.50676e+04 Temperature Pressure (bar) Constr. rmsd 3.17340e+02 -1.80146e+01 2.10490e-04 DD step 317999 load imb.: force 48.6% Step Time Lambda 318000 6360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04898e+03 1.03574e+04 2.35195e+01 1.88813e+00 -8.69957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72861e+04 -1.78624e+04 -1.16712e+05 3.12713e+04 -8.54412e+04 Temperature Pressure (bar) Constr. rmsd 3.21169e+02 1.91884e+01 1.88412e-04 DD step 318999 load imb.: force 54.9% Step Time Lambda 319000 6380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92315e+03 1.06226e+04 1.96343e+01 4.31545e+00 -8.58664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75369e+04 -1.77529e+04 -1.15586e+05 3.11597e+04 -8.44267e+04 Temperature Pressure (bar) Constr. rmsd 3.20023e+02 5.92209e+01 2.14385e-04 DD step 319999 load imb.: force 47.2% Step Time Lambda 320000 6400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24228e+03 1.03556e+04 3.30381e+01 9.42385e+00 -8.56985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72446e+04 -1.78132e+04 -1.15116e+05 3.11958e+04 -8.39201e+04 Temperature Pressure (bar) Constr. rmsd 3.20394e+02 1.55387e+01 1.91392e-04 DD step 320999 load imb.: force 54.5% Step Time Lambda 321000 6420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30038e+03 1.05217e+04 3.85274e+01 5.94834e+00 -8.65342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72296e+04 -1.76522e+04 -1.15549e+05 3.13006e+04 -8.42488e+04 Temperature Pressure (bar) Constr. rmsd 3.21470e+02 5.23927e+01 1.99134e-04 DD step 321999 load imb.: force 51.7% Step Time Lambda 322000 6440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10931e+03 1.05687e+04 3.69648e+01 3.70164e+00 -8.65078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74491e+04 -1.78506e+04 -1.16089e+05 3.05408e+04 -8.55480e+04 Temperature Pressure (bar) Constr. rmsd 3.13667e+02 4.54383e+01 1.92106e-04 Writing checkpoint, step 322010 at Tue Dec 2 10:43:25 2014 DD step 322999 load imb.: force 48.5% Step Time Lambda 323000 6460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25469e+03 1.03903e+04 3.10035e+01 5.95051e+00 -8.63392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73387e+04 -1.77684e+04 -1.15764e+05 3.10995e+04 -8.46649e+04 Temperature Pressure (bar) Constr. rmsd 3.19405e+02 9.96715e+01 1.96359e-04 DD step 323999 load imb.: force 45.5% Step Time Lambda 324000 6480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06124e+03 1.03976e+04 3.62596e+01 4.13717e+00 -8.58596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72023e+04 -1.77379e+04 -1.15301e+05 3.11754e+04 -8.41252e+04 Temperature Pressure (bar) Constr. rmsd 3.20184e+02 -7.55173e+00 1.94696e-04 DD step 324999 load imb.: force 48.0% Step Time Lambda 325000 6500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18472e+03 1.03780e+04 3.08613e+01 4.82016e+00 -8.60393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72111e+04 -1.78505e+04 -1.15503e+05 3.09420e+04 -8.45605e+04 Temperature Pressure (bar) Constr. rmsd 3.17787e+02 3.07490e+01 1.73684e-04 DD step 325999 load imb.: force 49.4% Step Time Lambda 326000 6520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16357e+03 1.02997e+04 3.30396e+01 4.72580e-01 -8.59125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73006e+04 -1.79047e+04 -1.15621e+05 3.10478e+04 -8.45732e+04 Temperature Pressure (bar) Constr. rmsd 3.18874e+02 8.26372e+00 1.89949e-04 DD step 326999 load imb.: force 43.7% Step Time Lambda 327000 6540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06953e+03 1.04213e+04 4.19242e+01 4.49655e+00 -8.62913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70076e+04 -1.78027e+04 -1.15564e+05 3.06187e+04 -8.49457e+04 Temperature Pressure (bar) Constr. rmsd 3.14466e+02 -8.23635e+01 1.81107e-04 DD step 327999 load imb.: force 42.8% Step Time Lambda 328000 6560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13506e+03 1.03547e+04 4.38703e+01 3.01560e+00 -8.62992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74221e+04 -1.77422e+04 -1.15927e+05 3.11242e+04 -8.48025e+04 Temperature Pressure (bar) Constr. rmsd 3.19659e+02 5.73225e+00 1.95228e-04 DD step 328999 load imb.: force 50.4% Step Time Lambda 329000 6580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07587e+03 1.03207e+04 2.63468e+01 1.73599e+01 -8.57533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74586e+04 -1.77833e+04 -1.15555e+05 3.10054e+04 -8.45496e+04 Temperature Pressure (bar) Constr. rmsd 3.18438e+02 2.30825e+01 1.92520e-04 DD step 329999 load imb.: force 47.1% Step Time Lambda 330000 6600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22771e+03 1.03584e+04 4.10179e+01 3.22322e+00 -8.62118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68798e+04 -1.77286e+04 -1.15190e+05 3.13903e+04 -8.37994e+04 Temperature Pressure (bar) Constr. rmsd 3.22392e+02 1.55389e+01 1.86232e-04 DD step 330999 load imb.: force 51.3% Step Time Lambda 331000 6620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05217e+03 1.03948e+04 2.67107e+01 2.92366e+00 -8.64971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75885e+04 -1.78916e+04 -1.16501e+05 3.15562e+04 -8.49443e+04 Temperature Pressure (bar) Constr. rmsd 3.24095e+02 6.13825e+00 1.98664e-04 DD step 331999 load imb.: force 51.5% Step Time Lambda 332000 6640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39700e+03 1.03077e+04 3.62176e+01 1.90130e+00 -8.66902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71927e+04 -1.79108e+04 -1.16051e+05 3.13805e+04 -8.46705e+04 Temperature Pressure (bar) Constr. rmsd 3.22291e+02 8.53536e+01 1.92018e-04 DD step 332999 load imb.: force 51.8% Step Time Lambda 333000 6660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15816e+03 1.02542e+04 3.81150e+01 5.38678e+00 -8.64601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72809e+04 -1.77228e+04 -1.16008e+05 3.12140e+04 -8.47939e+04 Temperature Pressure (bar) Constr. rmsd 3.20581e+02 -1.80735e+01 2.15812e-04 DD step 333999 load imb.: force 50.3% Step Time Lambda 334000 6680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96397e+03 1.03929e+04 2.86775e+01 5.79159e+00 -8.65469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74087e+04 -1.78307e+04 -1.16395e+05 3.15141e+04 -8.48809e+04 Temperature Pressure (bar) Constr. rmsd 3.23662e+02 2.18044e+01 2.22519e-04 DD step 334999 load imb.: force 46.6% Step Time Lambda 335000 6700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27164e+03 1.04818e+04 2.73355e+01 4.94350e+00 -8.60963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75022e+04 -1.80322e+04 -1.15845e+05 3.12028e+04 -8.46422e+04 Temperature Pressure (bar) Constr. rmsd 3.20465e+02 -5.00277e+01 1.86158e-04 DD step 335999 load imb.: force 50.3% Step Time Lambda 336000 6720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98171e+03 1.04994e+04 3.20278e+01 9.47052e+00 -8.60015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76634e+04 -1.78009e+04 -1.15943e+05 3.12910e+04 -8.46521e+04 Temperature Pressure (bar) Constr. rmsd 3.21371e+02 -8.10283e+01 1.95680e-04 DD step 336999 load imb.: force 48.2% Step Time Lambda 337000 6740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36511e+03 1.06393e+04 4.47898e+01 4.98905e+00 -8.70789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70766e+04 -1.79666e+04 -1.16068e+05 3.13665e+04 -8.47014e+04 Temperature Pressure (bar) Constr. rmsd 3.22147e+02 -7.35296e+00 2.00092e-04 DD step 337999 load imb.: force 48.8% Step Time Lambda 338000 6760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83338e+03 1.02905e+04 3.21774e+01 6.66413e+00 -8.61015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69020e+04 -1.76824e+04 -1.15523e+05 3.17519e+04 -8.37713e+04 Temperature Pressure (bar) Constr. rmsd 3.26106e+02 6.98601e+01 1.94982e-04 DD step 338999 load imb.: force 50.9% Step Time Lambda 339000 6780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.47936e+03 1.04617e+04 3.75404e+01 4.02377e+00 -8.59319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76518e+04 -1.79583e+04 -1.15559e+05 3.06033e+04 -8.49560e+04 Temperature Pressure (bar) Constr. rmsd 3.14309e+02 1.33922e+02 1.89007e-04 DD step 339999 load imb.: force 50.0% Step Time Lambda 340000 6800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89622e+03 1.03202e+04 2.63177e+01 1.08433e+01 -8.63778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68081e+04 -1.76428e+04 -1.15575e+05 3.09103e+04 -8.46647e+04 Temperature Pressure (bar) Constr. rmsd 3.17462e+02 -1.81851e+01 1.99704e-04 DD step 340999 load imb.: force 51.3% Step Time Lambda 341000 6820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08334e+03 1.02539e+04 3.33637e+01 4.58874e+00 -8.61893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73287e+04 -1.79465e+04 -1.16089e+05 3.11988e+04 -8.48905e+04 Temperature Pressure (bar) Constr. rmsd 3.20424e+02 2.44832e+01 1.79248e-04 DD step 341999 load imb.: force 49.6% Step Time Lambda 342000 6840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22827e+03 1.04363e+04 3.42258e+01 5.65928e+00 -8.61814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74069e+04 -1.80667e+04 -1.15951e+05 3.14113e+04 -8.45393e+04 Temperature Pressure (bar) Constr. rmsd 3.22607e+02 4.27240e+01 1.90728e-04 DD step 342999 load imb.: force 50.2% Step Time Lambda 343000 6860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04774e+03 1.03128e+04 4.53153e+01 2.67624e+00 -8.70770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71711e+04 -1.77034e+04 -1.16543e+05 3.09566e+04 -8.55865e+04 Temperature Pressure (bar) Constr. rmsd 3.17937e+02 -5.58027e+01 2.02464e-04 DD step 343999 load imb.: force 49.1% Step Time Lambda 344000 6880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19204e+03 1.05793e+04 3.07839e+01 4.48687e+00 -8.60742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76415e+04 -1.78509e+04 -1.15760e+05 3.10546e+04 -8.47053e+04 Temperature Pressure (bar) Constr. rmsd 3.18944e+02 -7.57276e+00 1.95900e-04 DD step 344999 load imb.: force 52.7% Step Time Lambda 345000 6900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16363e+03 1.02423e+04 2.88902e+01 6.19226e+00 -8.60684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68178e+04 -1.77443e+04 -1.15190e+05 3.19411e+04 -8.32485e+04 Temperature Pressure (bar) Constr. rmsd 3.28048e+02 3.88766e+01 2.08688e-04 DD step 345999 load imb.: force 54.7% Step Time Lambda 346000 6920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17694e+03 1.01891e+04 2.25188e+01 2.63722e+00 -8.61981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68421e+04 -1.75913e+04 -1.15240e+05 3.15286e+04 -8.37117e+04 Temperature Pressure (bar) Constr. rmsd 3.23812e+02 -6.49123e+00 1.92465e-04 DD step 346999 load imb.: force 44.4% Step Time Lambda 347000 6940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42205e+03 1.03328e+04 2.54067e+01 4.72666e+00 -8.64078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69806e+04 -1.78708e+04 -1.15474e+05 3.11116e+04 -8.43627e+04 Temperature Pressure (bar) Constr. rmsd 3.19529e+02 2.94098e+01 2.07902e-04 DD step 347999 load imb.: force 47.7% Step Time Lambda 348000 6960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00173e+03 1.05874e+04 2.65777e+01 4.37830e+00 -8.63221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73941e+04 -1.77740e+04 -1.15870e+05 3.10719e+04 -8.47982e+04 Temperature Pressure (bar) Constr. rmsd 3.19121e+02 -2.97292e+01 1.88751e-04 DD step 348999 load imb.: force 45.2% Step Time Lambda 349000 6980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07211e+03 1.02857e+04 4.95376e+01 5.45397e+00 -8.59183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74553e+04 -1.77772e+04 -1.15738e+05 3.09279e+04 -8.48101e+04 Temperature Pressure (bar) Constr. rmsd 3.17642e+02 -3.64890e+01 2.07477e-04 DD step 349999 load imb.: force 49.9% Step Time Lambda 350000 7000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11891e+03 1.02057e+04 1.99357e+01 4.87254e+00 -8.66699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65534e+04 -1.77067e+04 -1.15581e+05 3.10719e+04 -8.45087e+04 Temperature Pressure (bar) Constr. rmsd 3.19121e+02 5.92227e+01 1.91273e-04 DD step 350999 load imb.: force 46.2% Step Time Lambda 351000 7020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22028e+03 1.02965e+04 1.77874e+01 5.35324e+00 -8.58627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69874e+04 -1.78420e+04 -1.15152e+05 3.08035e+04 -8.43486e+04 Temperature Pressure (bar) Constr. rmsd 3.16364e+02 2.16629e+01 1.94125e-04 DD step 351999 load imb.: force 45.6% Step Time Lambda 352000 7040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08189e+03 1.05782e+04 2.86562e+01 2.00143e+00 -8.67905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72031e+04 -1.78255e+04 -1.16128e+05 3.12016e+04 -8.49268e+04 Temperature Pressure (bar) Constr. rmsd 3.20453e+02 -2.55189e+01 1.94216e-04 DD step 352999 load imb.: force 47.8% Step Time Lambda 353000 7060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20606e+03 1.05683e+04 2.89149e+01 6.26353e+00 -8.59464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73598e+04 -1.76908e+04 -1.15188e+05 3.08814e+04 -8.43061e+04 Temperature Pressure (bar) Constr. rmsd 3.17164e+02 2.01562e+01 2.00663e-04 DD step 353999 load imb.: force 52.2% Step Time Lambda 354000 7080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99039e+03 1.03772e+04 4.09710e+01 3.30927e+00 -8.64408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73712e+04 -1.77989e+04 -1.16199e+05 3.07175e+04 -8.54816e+04 Temperature Pressure (bar) Constr. rmsd 3.15481e+02 7.88561e+00 1.81101e-04 DD step 354999 load imb.: force 50.6% Step Time Lambda 355000 7100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08189e+03 1.04148e+04 3.02151e+01 5.32823e+00 -8.59998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71795e+04 -1.78377e+04 -1.15485e+05 3.12440e+04 -8.42407e+04 Temperature Pressure (bar) Constr. rmsd 3.20889e+02 1.86098e+01 2.04919e-04 DD step 355999 load imb.: force 47.6% Step Time Lambda 356000 7120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09665e+03 1.02619e+04 3.34953e+01 1.35396e+01 -8.67576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66395e+04 -1.77761e+04 -1.15768e+05 3.12816e+04 -8.44861e+04 Temperature Pressure (bar) Constr. rmsd 3.21275e+02 -5.48926e+01 1.89431e-04 DD step 356999 load imb.: force 47.7% Step Time Lambda 357000 7140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00118e+03 1.02358e+04 1.84215e+01 1.60373e+00 -8.61362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70231e+04 -1.77732e+04 -1.15676e+05 3.10961e+04 -8.45795e+04 Temperature Pressure (bar) Constr. rmsd 3.19370e+02 -1.09320e+02 2.03571e-04 DD step 357999 load imb.: force 50.6% Step Time Lambda 358000 7160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11670e+03 1.00364e+04 5.38524e+01 5.69768e+00 -8.66554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65870e+04 -1.76811e+04 -1.15711e+05 3.13798e+04 -8.43310e+04 Temperature Pressure (bar) Constr. rmsd 3.22284e+02 5.33892e+01 1.93849e-04 DD step 358999 load imb.: force 50.1% Step Time Lambda 359000 7180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19789e+03 1.02603e+04 3.30161e+01 6.73965e+00 -8.59055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71030e+04 -1.77894e+04 -1.15300e+05 3.11650e+04 -8.41350e+04 Temperature Pressure (bar) Constr. rmsd 3.20077e+02 -5.42291e+01 1.99295e-04 DD step 359999 load imb.: force 50.9% Step Time Lambda 360000 7200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00898e+03 1.01908e+04 1.84322e+01 7.63699e+00 -8.59536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71281e+04 -1.77373e+04 -1.15593e+05 3.10993e+04 -8.44938e+04 Temperature Pressure (bar) Constr. rmsd 3.19403e+02 -3.70602e+01 1.99641e-04 DD step 360999 load imb.: force 50.8% Step Time Lambda 361000 7220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16891e+03 1.00554e+04 4.61633e+01 2.74082e+00 -8.65313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67614e+04 -1.77164e+04 -1.15736e+05 3.14631e+04 -8.42728e+04 Temperature Pressure (bar) Constr. rmsd 3.23139e+02 -5.75130e+01 2.00350e-04 DD step 361999 load imb.: force 47.9% Step Time Lambda 362000 7240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06802e+03 1.04501e+04 5.76186e+01 4.92608e+00 -8.61386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74796e+04 -1.77769e+04 -1.15814e+05 3.16211e+04 -8.41932e+04 Temperature Pressure (bar) Constr. rmsd 3.24761e+02 8.50206e+01 2.00929e-04 DD step 362999 load imb.: force 45.6% Step Time Lambda 363000 7260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92835e+03 1.01313e+04 3.82431e+01 9.13135e+00 -8.63413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72317e+04 -1.74599e+04 -1.15926e+05 3.12486e+04 -8.46772e+04 Temperature Pressure (bar) Constr. rmsd 3.20936e+02 4.07274e+01 1.83628e-04 DD step 363999 load imb.: force 47.5% Step Time Lambda 364000 7280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97001e+03 1.02037e+04 3.75763e+01 3.57240e+00 -8.62608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69707e+04 -1.77859e+04 -1.15803e+05 3.10364e+04 -8.47661e+04 Temperature Pressure (bar) Constr. rmsd 3.18757e+02 1.94411e+01 1.97955e-04 DD step 364999 load imb.: force 47.4% Step Time Lambda 365000 7300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24913e+03 1.03534e+04 3.00674e+01 5.63967e+00 -8.62846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73835e+04 -1.77813e+04 -1.15811e+05 3.10059e+04 -8.48052e+04 Temperature Pressure (bar) Constr. rmsd 3.18444e+02 4.96253e+01 1.97108e-04 DD step 365999 load imb.: force 50.3% Step Time Lambda 366000 7320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23006e+03 1.03285e+04 1.12904e+01 2.63264e+00 -8.68609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66783e+04 -1.76881e+04 -1.15655e+05 3.16208e+04 -8.40340e+04 Temperature Pressure (bar) Constr. rmsd 3.24758e+02 1.20702e+01 1.94419e-04 DD step 366999 load imb.: force 51.3% Step Time Lambda 367000 7340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05258e+03 1.02379e+04 4.17568e+01 3.52941e+00 -8.67795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71914e+04 -1.76290e+04 -1.16264e+05 3.12485e+04 -8.50155e+04 Temperature Pressure (bar) Constr. rmsd 3.20935e+02 1.11166e+01 1.92875e-04 DD step 367999 load imb.: force 47.9% Step Time Lambda 368000 7360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03412e+03 1.03192e+04 4.12250e+01 7.98154e+00 -8.61622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73797e+04 -1.75740e+04 -1.15713e+05 3.08570e+04 -8.48563e+04 Temperature Pressure (bar) Constr. rmsd 3.16914e+02 2.29538e+00 1.95779e-04 DD step 368999 load imb.: force 49.4% Step Time Lambda 369000 7380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22872e+03 1.03067e+04 2.53355e+01 6.74765e+00 -8.64298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70306e+04 -1.78129e+04 -1.15706e+05 3.11301e+04 -8.45757e+04 Temperature Pressure (bar) Constr. rmsd 3.19719e+02 -4.57300e+01 2.03502e-04 DD step 369999 load imb.: force 50.0% Step Time Lambda 370000 7400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10679e+03 1.05541e+04 3.38806e+01 3.29884e+00 -8.72072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76938e+04 -1.79363e+04 -1.17139e+05 3.14631e+04 -8.56761e+04 Temperature Pressure (bar) Constr. rmsd 3.23139e+02 2.71378e-01 1.93347e-04 DD step 370999 load imb.: force 49.6% Step Time Lambda 371000 7420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95099e+03 1.04328e+04 1.70863e+01 4.77021e+00 -8.62892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75368e+04 -1.78839e+04 -1.16304e+05 3.14079e+04 -8.48963e+04 Temperature Pressure (bar) Constr. rmsd 3.22572e+02 -6.19158e+01 1.96505e-04 DD step 371999 load imb.: force 52.1% Step Time Lambda 372000 7440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14350e+03 1.05304e+04 2.31614e+01 7.99233e+00 -8.63186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75858e+04 -1.78299e+04 -1.16029e+05 3.13654e+04 -8.46637e+04 Temperature Pressure (bar) Constr. rmsd 3.22136e+02 -2.21715e+01 1.83280e-04 DD step 372999 load imb.: force 44.6% Step Time Lambda 373000 7460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88640e+03 1.02665e+04 3.52053e+01 3.74065e+00 -8.58502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68943e+04 -1.76149e+04 -1.15168e+05 3.13734e+04 -8.37942e+04 Temperature Pressure (bar) Constr. rmsd 3.22218e+02 5.92822e+01 2.07964e-04 DD step 373999 load imb.: force 48.4% Step Time Lambda 374000 7480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14415e+03 1.04598e+04 2.53069e+01 4.89909e+00 -8.60317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70430e+04 -1.77520e+04 -1.15193e+05 3.12851e+04 -8.39075e+04 Temperature Pressure (bar) Constr. rmsd 3.21311e+02 4.40305e+01 1.97947e-04 DD step 374999 load imb.: force 50.9% Step Time Lambda 375000 7500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01289e+03 1.05111e+04 2.55178e+01 1.77214e+00 -8.65347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74886e+04 -1.77846e+04 -1.16257e+05 3.09623e+04 -8.52944e+04 Temperature Pressure (bar) Constr. rmsd 3.17995e+02 -7.66265e+01 1.94449e-04 DD step 375999 load imb.: force 49.1% Step Time Lambda 376000 7520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07054e+03 1.04342e+04 3.27883e+01 5.47135e+00 -8.63174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76698e+04 -1.77385e+04 -1.16183e+05 3.13611e+04 -8.48217e+04 Temperature Pressure (bar) Constr. rmsd 3.22091e+02 4.91674e+01 1.97119e-04 DD step 376999 load imb.: force 53.1% Step Time Lambda 377000 7540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83797e+03 1.04867e+04 2.37618e+01 5.65183e+00 -8.55832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75310e+04 -1.77039e+04 -1.15464e+05 3.09433e+04 -8.45207e+04 Temperature Pressure (bar) Constr. rmsd 3.17800e+02 -5.90256e+01 1.96673e-04 DD step 377999 load imb.: force 52.9% Step Time Lambda 378000 7560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95673e+03 1.03220e+04 3.26709e+01 1.36373e+00 -8.55136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68894e+04 -1.77125e+04 -1.14803e+05 3.13713e+04 -8.34314e+04 Temperature Pressure (bar) Constr. rmsd 3.22196e+02 4.54143e+01 1.82015e-04 DD step 378999 load imb.: force 47.0% Step Time Lambda 379000 7580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24031e+03 1.02741e+04 3.92064e+01 3.80819e+00 -8.60184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76712e+04 -1.77726e+04 -1.15905e+05 3.13522e+04 -8.45525e+04 Temperature Pressure (bar) Constr. rmsd 3.22000e+02 4.57181e+01 1.93883e-04 DD step 379999 load imb.: force 46.4% Step Time Lambda 380000 7600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17609e+03 1.03898e+04 1.65228e+01 6.64660e+00 -8.58589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69604e+04 -1.78531e+04 -1.15083e+05 3.17502e+04 -8.33331e+04 Temperature Pressure (bar) Constr. rmsd 3.26088e+02 2.85283e+01 2.11360e-04 DD step 380999 load imb.: force 42.9% Step Time Lambda 381000 7620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28423e+03 1.02882e+04 3.57643e+01 3.13475e+00 -8.64620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67468e+04 -1.77258e+04 -1.15323e+05 3.14756e+04 -8.38477e+04 Temperature Pressure (bar) Constr. rmsd 3.23267e+02 -4.90650e+01 2.04490e-04 DD step 381999 load imb.: force 49.7% Step Time Lambda 382000 7640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97960e+03 1.03621e+04 3.84804e+01 2.66998e+00 -8.60939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68237e+04 -1.75499e+04 -1.15085e+05 3.07498e+04 -8.43348e+04 Temperature Pressure (bar) Constr. rmsd 3.15813e+02 -9.43272e+00 1.87523e-04 DD step 382999 load imb.: force 47.6% Step Time Lambda 383000 7660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08000e+03 1.02378e+04 2.28325e+01 2.36504e+00 -8.59309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70159e+04 -1.77596e+04 -1.15363e+05 3.14329e+04 -8.39305e+04 Temperature Pressure (bar) Constr. rmsd 3.22829e+02 -6.05246e+01 1.84981e-04 DD step 383999 load imb.: force 46.5% Step Time Lambda 384000 7680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22657e+03 1.02608e+04 2.08209e+01 1.10176e+01 -8.64678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72867e+04 -1.77844e+04 -1.16020e+05 3.08754e+04 -8.51443e+04 Temperature Pressure (bar) Constr. rmsd 3.17103e+02 -3.71153e+01 2.01379e-04 Writing checkpoint, step 384010 at Tue Dec 2 11:02:37 2014 DD step 384999 load imb.: force 47.3% Step Time Lambda 385000 7700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.52721e+03 1.04639e+04 2.22659e+01 5.38968e+00 -8.65419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72979e+04 -1.78446e+04 -1.15666e+05 3.17492e+04 -8.39165e+04 Temperature Pressure (bar) Constr. rmsd 3.26077e+02 5.14668e+01 1.98382e-04 DD step 385999 load imb.: force 41.8% Step Time Lambda 386000 7720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29094e+03 1.04500e+04 2.17062e+01 1.13616e+01 -8.65200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70349e+04 -1.77764e+04 -1.15557e+05 3.12730e+04 -8.42843e+04 Temperature Pressure (bar) Constr. rmsd 3.21186e+02 2.83415e+01 2.04536e-04 DD step 386999 load imb.: force 53.5% Step Time Lambda 387000 7740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90342e+03 1.03409e+04 3.33364e+01 9.85978e+00 -8.60654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67865e+04 -1.75255e+04 -1.15090e+05 3.11351e+04 -8.39546e+04 Temperature Pressure (bar) Constr. rmsd 3.19771e+02 -1.35383e+02 2.07567e-04 DD step 387999 load imb.: force 46.2% Step Time Lambda 388000 7760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09165e+03 1.03380e+04 2.55257e+01 1.01032e+01 -8.60564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67920e+04 -1.76178e+04 -1.15001e+05 3.12277e+04 -8.37732e+04 Temperature Pressure (bar) Constr. rmsd 3.20722e+02 1.85633e+01 1.83934e-04 DD step 388999 load imb.: force 52.9% Step Time Lambda 389000 7780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95830e+03 1.04585e+04 2.69621e+01 4.50702e+00 -8.57174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73655e+04 -1.77152e+04 -1.15350e+05 3.12602e+04 -8.40895e+04 Temperature Pressure (bar) Constr. rmsd 3.21056e+02 -4.28610e+01 1.91506e-04 DD step 389999 load imb.: force 52.4% Step Time Lambda 390000 7800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05481e+03 1.02646e+04 3.72097e+01 4.85690e+00 -8.59398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74039e+04 -1.76964e+04 -1.15679e+05 3.11083e+04 -8.45703e+04 Temperature Pressure (bar) Constr. rmsd 3.19496e+02 -9.40837e+01 1.90452e-04 DD step 390999 load imb.: force 49.1% Step Time Lambda 391000 7820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89225e+03 1.02816e+04 2.64343e+01 3.53966e+00 -8.63397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72374e+04 -1.78120e+04 -1.16185e+05 3.10757e+04 -8.51095e+04 Temperature Pressure (bar) Constr. rmsd 3.19160e+02 -1.08699e+01 2.01954e-04 DD step 391999 load imb.: force 48.5% Step Time Lambda 392000 7840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05321e+03 1.04231e+04 3.14671e+01 7.62187e+00 -8.61384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66703e+04 -1.75566e+04 -1.14850e+05 3.09467e+04 -8.39032e+04 Temperature Pressure (bar) Constr. rmsd 3.17836e+02 6.64441e+01 1.93244e-04 DD step 392999 load imb.: force 50.9% Step Time Lambda 393000 7860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15713e+03 1.03578e+04 3.19679e+01 3.97779e+00 -8.66102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74996e+04 -1.78026e+04 -1.16362e+05 3.13587e+04 -8.50028e+04 Temperature Pressure (bar) Constr. rmsd 3.22067e+02 2.67549e+01 2.00349e-04 DD step 393999 load imb.: force 46.0% Step Time Lambda 394000 7880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24518e+03 1.01599e+04 5.41882e+01 6.97431e+00 -8.64885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64525e+04 -1.76901e+04 -1.15165e+05 3.10443e+04 -8.41205e+04 Temperature Pressure (bar) Constr. rmsd 3.18838e+02 5.16694e+01 1.82409e-04 DD step 394999 load imb.: force 53.4% Step Time Lambda 395000 7900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89816e+03 1.04486e+04 3.88935e+01 2.25873e+00 -8.70211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69144e+04 -1.77017e+04 -1.16249e+05 3.12317e+04 -8.50176e+04 Temperature Pressure (bar) Constr. rmsd 3.20763e+02 -1.11054e+01 1.93966e-04 DD step 395999 load imb.: force 55.2% Step Time Lambda 396000 7920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05555e+03 1.02367e+04 3.81559e+01 4.22054e+00 -8.62110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68741e+04 -1.77523e+04 -1.15503e+05 3.15276e+04 -8.39751e+04 Temperature Pressure (bar) Constr. rmsd 3.23801e+02 -1.17498e+02 1.89308e-04 DD step 396999 load imb.: force 45.6% Step Time Lambda 397000 7940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01734e+03 1.02833e+04 2.84896e+01 3.51898e+00 -8.60931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70554e+04 -1.76736e+04 -1.15489e+05 3.15157e+04 -8.39737e+04 Temperature Pressure (bar) Constr. rmsd 3.23680e+02 -5.07299e+01 1.88248e-04 DD step 397999 load imb.: force 48.9% Step Time Lambda 398000 7960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20740e+03 1.03649e+04 3.33245e+01 2.65534e+00 -8.59584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77434e+04 -1.79831e+04 -1.16077e+05 3.17787e+04 -8.42980e+04 Temperature Pressure (bar) Constr. rmsd 3.26380e+02 6.17880e+01 2.08435e-04 DD step 398999 load imb.: force 50.2% Step Time Lambda 399000 7980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11758e+03 1.02818e+04 3.15684e+01 9.62817e+00 -8.66187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67034e+04 -1.76700e+04 -1.15552e+05 3.11695e+04 -8.43820e+04 Temperature Pressure (bar) Constr. rmsd 3.20124e+02 2.19076e+01 1.96939e-04 DD step 399999 load imb.: force 49.6% Step Time Lambda 400000 8000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08761e+03 1.04681e+04 2.73271e+01 5.36317e+00 -8.62676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75346e+04 -1.77132e+04 -1.15927e+05 3.12931e+04 -8.46340e+04 Temperature Pressure (bar) Constr. rmsd 3.21393e+02 1.09330e+02 1.92255e-04 DD step 400999 load imb.: force 49.1% Step Time Lambda 401000 8020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16017e+03 1.04748e+04 2.92073e+01 2.57740e+00 -8.58593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76159e+04 -1.77239e+04 -1.15532e+05 3.10984e+04 -8.44339e+04 Temperature Pressure (bar) Constr. rmsd 3.19394e+02 3.28071e+01 1.89569e-04 DD step 401999 load imb.: force 45.5% Step Time Lambda 402000 8040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08975e+03 1.00359e+04 4.18956e+01 1.01304e+01 -8.64897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71259e+04 -1.76240e+04 -1.16062e+05 3.11261e+04 -8.49359e+04 Temperature Pressure (bar) Constr. rmsd 3.19678e+02 -1.53318e+01 1.96549e-04 DD step 402999 load imb.: force 49.5% Step Time Lambda 403000 8060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86938e+03 1.03100e+04 3.83220e+01 7.95950e+00 -8.63525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69090e+04 -1.76732e+04 -1.15709e+05 3.10172e+04 -8.46918e+04 Temperature Pressure (bar) Constr. rmsd 3.18560e+02 -1.58374e+00 1.96818e-04 Writing checkpoint, step 403010 at Tue Dec 2 11:13:51 2014 DD step 403999 load imb.: force 50.2% Step Time Lambda 404000 8080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05434e+03 1.02923e+04 3.92433e+01 2.98609e+00 -8.61949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71330e+04 -1.77001e+04 -1.15639e+05 3.12967e+04 -8.43425e+04 Temperature Pressure (bar) Constr. rmsd 3.21430e+02 -4.72377e+01 1.97910e-04 DD step 404999 load imb.: force 51.4% Step Time Lambda 405000 8100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22064e+03 1.05337e+04 3.98017e+01 5.96973e+00 -8.59240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74012e+04 -1.78250e+04 -1.15350e+05 3.14580e+04 -8.38922e+04 Temperature Pressure (bar) Constr. rmsd 3.23087e+02 -3.85481e+01 1.95615e-04 DD step 405999 load imb.: force 47.3% Step Time Lambda 406000 8120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03163e+03 1.03358e+04 3.73235e+01 3.95584e+00 -8.62405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71263e+04 -1.77910e+04 -1.15749e+05 3.09912e+04 -8.47579e+04 Temperature Pressure (bar) Constr. rmsd 3.18292e+02 -4.66651e+01 1.90319e-04 DD step 406999 load imb.: force 49.1% Step Time Lambda 407000 8140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02239e+03 1.03994e+04 3.91505e+01 5.45936e+00 -8.65760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70716e+04 -1.78515e+04 -1.16033e+05 3.08197e+04 -8.52129e+04 Temperature Pressure (bar) Constr. rmsd 3.16531e+02 -6.99022e+01 1.88992e-04 DD step 407999 load imb.: force 47.9% Step Time Lambda 408000 8160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09146e+03 1.04003e+04 5.19813e+01 3.83349e+00 -8.60487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74967e+04 -1.78731e+04 -1.15871e+05 3.14963e+04 -8.43745e+04 Temperature Pressure (bar) Constr. rmsd 3.23480e+02 3.49103e+01 1.81124e-04 DD step 408999 load imb.: force 51.1% Step Time Lambda 409000 8180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30808e+03 1.03502e+04 2.59329e+01 8.34780e+00 -8.63566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78580e+04 -1.79118e+04 -1.16434e+05 3.11122e+04 -8.53217e+04 Temperature Pressure (bar) Constr. rmsd 3.19535e+02 -7.27710e+01 1.84801e-04 DD step 409999 load imb.: force 48.8% Step Time Lambda 410000 8200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91748e+03 1.02337e+04 2.79546e+01 6.14344e+00 -8.62718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68193e+04 -1.75934e+04 -1.15499e+05 3.07919e+04 -8.47073e+04 Temperature Pressure (bar) Constr. rmsd 3.16246e+02 3.56852e+01 1.83354e-04 DD step 410999 load imb.: force 46.4% Step Time Lambda 411000 8220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42818e+03 1.03526e+04 2.09379e+01 3.34249e+00 -8.68708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65961e+04 -1.77125e+04 -1.15374e+05 3.11542e+04 -8.42202e+04 Temperature Pressure (bar) Constr. rmsd 3.19967e+02 -2.07706e+01 1.99185e-04 DD step 411999 load imb.: force 49.1% Step Time Lambda 412000 8240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18908e+03 1.04859e+04 1.54591e+01 1.99720e+00 -8.57793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80455e+04 -1.78427e+04 -1.15975e+05 3.10922e+04 -8.48829e+04 Temperature Pressure (bar) Constr. rmsd 3.19330e+02 1.21422e+00 1.79665e-04 DD step 412999 load imb.: force 49.2% Step Time Lambda 413000 8260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.57821e+03 1.02799e+04 1.65865e+01 3.53692e+00 -8.66978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72119e+04 -1.78002e+04 -1.15832e+05 3.06772e+04 -8.51545e+04 Temperature Pressure (bar) Constr. rmsd 3.15067e+02 2.87664e+01 1.99439e-04 DD step 413999 load imb.: force 48.1% Step Time Lambda 414000 8280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19728e+03 1.05395e+04 3.59022e+01 6.63337e+00 -8.59403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75542e+04 -1.79130e+04 -1.15628e+05 3.11358e+04 -8.44923e+04 Temperature Pressure (bar) Constr. rmsd 3.19777e+02 2.45406e+01 1.98331e-04 DD step 414999 load imb.: force 47.7% Step Time Lambda 415000 8300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82658e+03 1.03760e+04 3.62769e+01 7.96025e+00 -8.63238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72587e+04 -1.75743e+04 -1.15910e+05 3.15018e+04 -8.44082e+04 Temperature Pressure (bar) Constr. rmsd 3.23536e+02 4.40944e+01 1.83413e-04 DD step 415999 load imb.: force 52.9% Step Time Lambda 416000 8320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22844e+03 1.04481e+04 1.83381e+01 5.26964e+00 -8.61349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71515e+04 -1.78022e+04 -1.15389e+05 3.12448e+04 -8.41438e+04 Temperature Pressure (bar) Constr. rmsd 3.20897e+02 -1.12984e+01 1.93528e-04 DD step 416999 load imb.: force 48.1% Step Time Lambda 417000 8340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09335e+03 1.04079e+04 2.85701e+01 3.59332e+00 -8.61887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70735e+04 -1.76831e+04 -1.15412e+05 3.14697e+04 -8.39422e+04 Temperature Pressure (bar) Constr. rmsd 3.23207e+02 -4.50824e+01 1.95113e-04 DD step 417999 load imb.: force 45.0% Step Time Lambda 418000 8360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39139e+03 1.05128e+04 2.59687e+01 3.85884e+00 -8.60477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75487e+04 -1.79483e+04 -1.15611e+05 3.11954e+04 -8.44152e+04 Temperature Pressure (bar) Constr. rmsd 3.20390e+02 8.19272e+01 1.82561e-04 DD step 418999 load imb.: force 44.1% Step Time Lambda 419000 8380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21402e+03 1.04768e+04 4.32047e+01 4.26547e+00 -8.62056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76059e+04 -1.77840e+04 -1.15857e+05 3.10785e+04 -8.47787e+04 Temperature Pressure (bar) Constr. rmsd 3.19189e+02 1.03920e+02 1.95698e-04 DD step 419999 load imb.: force 46.0% Step Time Lambda 420000 8400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96831e+03 1.03162e+04 1.85712e+01 7.97852e+00 -8.68580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68462e+04 -1.75956e+04 -1.15989e+05 3.16798e+04 -8.43090e+04 Temperature Pressure (bar) Constr. rmsd 3.25365e+02 -3.07100e+01 2.04385e-04 DD step 420999 load imb.: force 47.0% Step Time Lambda 421000 8420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11522e+03 1.01249e+04 3.79414e+01 3.66648e+00 -8.64842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70576e+04 -1.77553e+04 -1.16015e+05 3.10041e+04 -8.50112e+04 Temperature Pressure (bar) Constr. rmsd 3.18425e+02 -5.36746e+01 1.95016e-04 DD step 421999 load imb.: force 50.1% Step Time Lambda 422000 8440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07383e+03 1.03358e+04 1.93941e+01 1.33811e+01 -8.67271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75810e+04 -1.79971e+04 -1.16863e+05 3.13251e+04 -8.55378e+04 Temperature Pressure (bar) Constr. rmsd 3.21722e+02 -6.54173e+00 2.08593e-04 DD step 422999 load imb.: force 50.1% Step Time Lambda 423000 8460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21830e+03 1.03250e+04 3.19798e+01 1.15455e+00 -8.60555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70944e+04 -1.78931e+04 -1.15467e+05 3.14663e+04 -8.40003e+04 Temperature Pressure (bar) Constr. rmsd 3.23172e+02 -1.02762e+02 1.99479e-04 DD step 423999 load imb.: force 49.0% Step Time Lambda 424000 8480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31982e+03 1.04756e+04 3.73142e+01 3.49780e+00 -8.66540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70737e+04 -1.77134e+04 -1.15605e+05 3.10338e+04 -8.45710e+04 Temperature Pressure (bar) Constr. rmsd 3.18730e+02 5.28758e+01 2.04113e-04 DD step 424999 load imb.: force 45.9% Step Time Lambda 425000 8500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02597e+03 1.03643e+04 5.47116e+01 4.48573e+00 -8.64785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69729e+04 -1.75585e+04 -1.15560e+05 3.15253e+04 -8.40351e+04 Temperature Pressure (bar) Constr. rmsd 3.23777e+02 6.59862e+01 1.94494e-04 DD step 425999 load imb.: force 50.7% Step Time Lambda 426000 8520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88051e+03 1.05531e+04 1.37967e+01 4.52333e+00 -8.65982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78030e+04 -1.78663e+04 -1.16816e+05 3.13426e+04 -8.54730e+04 Temperature Pressure (bar) Constr. rmsd 3.21901e+02 -3.91634e+01 1.88017e-04 DD step 426999 load imb.: force 45.3% Step Time Lambda 427000 8540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01669e+03 1.03092e+04 3.58633e+01 5.48000e+00 -8.57782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68789e+04 -1.77228e+04 -1.15013e+05 3.10141e+04 -8.39985e+04 Temperature Pressure (bar) Constr. rmsd 3.18528e+02 -5.15824e+01 1.77034e-04 DD step 427999 load imb.: force 53.0% Step Time Lambda 428000 8560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24439e+03 1.02827e+04 1.59864e+01 3.76393e+00 -8.64755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72391e+04 -1.77122e+04 -1.15880e+05 3.10080e+04 -8.48720e+04 Temperature Pressure (bar) Constr. rmsd 3.18465e+02 3.87240e+01 1.88166e-04 DD step 428999 load imb.: force 45.0% Step Time Lambda 429000 8580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04660e+03 1.03046e+04 2.93501e+01 1.01451e+01 -8.64117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72872e+04 -1.76667e+04 -1.15975e+05 3.10385e+04 -8.49364e+04 Temperature Pressure (bar) Constr. rmsd 3.18779e+02 -1.44829e+01 1.94005e-04 DD step 429999 load imb.: force 45.7% Step Time Lambda 430000 8600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28350e+03 1.02836e+04 2.71279e+01 3.39113e+00 -8.65938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64317e+04 -1.76922e+04 -1.15120e+05 3.13888e+04 -8.37313e+04 Temperature Pressure (bar) Constr. rmsd 3.22375e+02 -6.01653e+01 2.00886e-04 Writing checkpoint, step 430890 at Tue Dec 2 11:28:18 2014 DD step 430999 load imb.: force 50.2% Step Time Lambda 431000 8620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20025e+03 1.02566e+04 3.77049e+01 1.12733e+01 -8.58437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69155e+04 -1.77664e+04 -1.15020e+05 3.10191e+04 -8.40007e+04 Temperature Pressure (bar) Constr. rmsd 3.18579e+02 4.28367e+01 1.88308e-04 DD step 431999 load imb.: force 51.0% Step Time Lambda 432000 8640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20813e+03 1.04511e+04 2.05623e+01 6.43920e+00 -8.69185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66330e+04 -1.77409e+04 -1.15606e+05 3.11921e+04 -8.44141e+04 Temperature Pressure (bar) Constr. rmsd 3.20356e+02 3.80278e+01 1.88564e-04 DD step 432999 load imb.: force 50.6% Step Time Lambda 433000 8660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20303e+03 1.03810e+04 1.94077e+01 9.91766e+00 -8.63452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69163e+04 -1.77528e+04 -1.15401e+05 3.11133e+04 -8.42876e+04 Temperature Pressure (bar) Constr. rmsd 3.19547e+02 1.38686e+01 1.94747e-04 DD step 433999 load imb.: force 48.6% Step Time Lambda 434000 8680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23568e+03 1.04296e+04 2.40187e+01 4.53201e+00 -8.60399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72738e+04 -1.78440e+04 -1.15464e+05 3.10065e+04 -8.44574e+04 Temperature Pressure (bar) Constr. rmsd 3.18450e+02 -2.53075e+01 1.93412e-04 DD step 434999 load imb.: force 49.2% Step Time Lambda 435000 8700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89230e+03 1.02778e+04 3.65784e+01 4.96343e+00 -8.63868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76931e+04 -1.77599e+04 -1.16628e+05 3.09765e+04 -8.56516e+04 Temperature Pressure (bar) Constr. rmsd 3.18142e+02 3.21833e+00 1.88580e-04 DD step 435999 load imb.: force 49.5% Step Time Lambda 436000 8720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26535e+03 1.03244e+04 2.32912e+01 1.99633e+00 -8.67060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67189e+04 -1.78191e+04 -1.15629e+05 3.06511e+04 -8.49778e+04 Temperature Pressure (bar) Constr. rmsd 3.14799e+02 6.69491e+00 1.94601e-04 DD step 436999 load imb.: force 47.7% Step Time Lambda 437000 8740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29774e+03 1.01064e+04 4.00181e+01 6.78766e+00 -8.59865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72316e+04 -1.77235e+04 -1.15491e+05 3.08022e+04 -8.46885e+04 Temperature Pressure (bar) Constr. rmsd 3.16351e+02 5.38493e+01 1.94985e-04 DD step 437999 load imb.: force 47.9% Step Time Lambda 438000 8760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07938e+03 1.04056e+04 3.95092e+01 4.77241e+00 -8.63770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76274e+04 -1.76744e+04 -1.16149e+05 3.07129e+04 -8.54365e+04 Temperature Pressure (bar) Constr. rmsd 3.15435e+02 -9.24788e+01 1.79571e-04 DD step 438999 load imb.: force 51.9% Step Time Lambda 439000 8780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07452e+03 1.03763e+04 2.16254e+01 3.95753e+00 -8.67215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66549e+04 -1.75884e+04 -1.15488e+05 3.06683e+04 -8.48201e+04 Temperature Pressure (bar) Constr. rmsd 3.14976e+02 -8.86544e+01 1.95111e-04 DD step 439999 load imb.: force 50.0% Step Time Lambda 440000 8800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17020e+03 1.01717e+04 5.74465e+01 2.96498e+00 -8.61504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68401e+04 -1.76517e+04 -1.15240e+05 3.12871e+04 -8.39529e+04 Temperature Pressure (bar) Constr. rmsd 3.21331e+02 5.02040e+01 1.88618e-04 DD step 440999 load imb.: force 42.9% Step Time Lambda 441000 8820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25981e+03 1.02153e+04 2.31107e+01 8.89843e+00 -8.61290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71130e+04 -1.78041e+04 -1.15539e+05 3.14728e+04 -8.40662e+04 Temperature Pressure (bar) Constr. rmsd 3.23239e+02 -2.03588e+00 2.12707e-04 DD step 441999 load imb.: force 50.4% Step Time Lambda 442000 8840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08235e+03 1.04992e+04 3.15467e+01 6.22535e+00 -8.65943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73024e+04 -1.76641e+04 -1.15942e+05 3.15455e+04 -8.43960e+04 Temperature Pressure (bar) Constr. rmsd 3.23985e+02 5.35571e+01 1.95511e-04 DD step 442999 load imb.: force 54.1% Step Time Lambda 443000 8860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86720e+03 1.03819e+04 3.91543e+01 8.10700e+00 -8.61981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76427e+04 -1.77111e+04 -1.16256e+05 3.10603e+04 -8.51953e+04 Temperature Pressure (bar) Constr. rmsd 3.19002e+02 -6.73509e+01 1.89713e-04 DD step 443999 load imb.: force 47.5% Step Time Lambda 444000 8880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11297e+03 1.02875e+04 4.51385e+01 2.89551e+00 -8.61456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74204e+04 -1.76680e+04 -1.15785e+05 3.13149e+04 -8.44706e+04 Temperature Pressure (bar) Constr. rmsd 3.21617e+02 2.52585e+00 1.86641e-04 DD step 444999 load imb.: force 46.4% Step Time Lambda 445000 8900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11297e+03 1.04745e+04 2.15460e+01 7.95703e-01 -8.65306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72182e+04 -1.77162e+04 -1.15855e+05 3.09273e+04 -8.49279e+04 Temperature Pressure (bar) Constr. rmsd 3.17636e+02 7.50012e+01 2.01204e-04 DD step 445999 load imb.: force 47.6% Step Time Lambda 446000 8920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18691e+03 1.02572e+04 4.25024e+01 5.08892e+00 -8.63480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69821e+04 -1.76601e+04 -1.15498e+05 3.11315e+04 -8.43670e+04 Temperature Pressure (bar) Constr. rmsd 3.19733e+02 -8.76407e+01 2.16450e-04 DD step 446999 load imb.: force 50.0% Step Time Lambda 447000 8940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.75822e+03 1.03402e+04 4.39936e+01 5.39148e+00 -8.65090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68798e+04 -1.73877e+04 -1.15629e+05 3.10486e+04 -8.45800e+04 Temperature Pressure (bar) Constr. rmsd 3.18882e+02 -4.64616e+01 1.95113e-04 DD step 447999 load imb.: force 49.7% Step Time Lambda 448000 8960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29190e+03 1.03739e+04 3.32262e+01 8.94020e+00 -8.64332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68037e+04 -1.78593e+04 -1.15388e+05 3.13157e+04 -8.40725e+04 Temperature Pressure (bar) Constr. rmsd 3.21625e+02 -1.87832e+01 2.04914e-04 DD step 448999 load imb.: force 49.7% Step Time Lambda 449000 8980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97333e+03 1.04354e+04 3.07627e+01 5.53286e+00 -8.61252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74757e+04 -1.77112e+04 -1.15867e+05 3.13044e+04 -8.45628e+04 Temperature Pressure (bar) Constr. rmsd 3.21509e+02 -2.47655e+01 1.95524e-04 DD step 449999 load imb.: force 46.7% Step Time Lambda 450000 9000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91145e+03 1.07648e+04 4.60196e+01 2.32469e+00 -8.63864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71803e+04 -1.77737e+04 -1.15616e+05 3.11328e+04 -8.44830e+04 Temperature Pressure (bar) Constr. rmsd 3.19747e+02 5.59681e+01 2.04924e-04 DD step 450999 load imb.: force 45.2% Step Time Lambda 451000 9020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06297e+03 1.02063e+04 2.58586e+01 5.04908e+00 -8.65903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69093e+04 -1.77921e+04 -1.15992e+05 3.13212e+04 -8.46703e+04 Temperature Pressure (bar) Constr. rmsd 3.21682e+02 -2.39291e+00 1.98820e-04 DD step 451999 load imb.: force 50.4% Step Time Lambda 452000 9040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09109e+03 1.03334e+04 4.04011e+01 5.69091e+00 -8.64508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68548e+04 -1.75551e+04 -1.15390e+05 3.10644e+04 -8.43257e+04 Temperature Pressure (bar) Constr. rmsd 3.19044e+02 -5.41101e+01 1.86180e-04 DD step 452999 load imb.: force 44.1% Step Time Lambda 453000 9060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29015e+03 1.01016e+04 4.76198e+01 6.36242e+00 -8.69225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.63929e+04 -1.77036e+04 -1.15573e+05 3.05833e+04 -8.49899e+04 Temperature Pressure (bar) Constr. rmsd 3.14103e+02 -6.46116e+01 1.97639e-04 DD step 453999 load imb.: force 48.4% Step Time Lambda 454000 9080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05326e+03 1.02139e+04 4.00877e+01 2.70595e+00 -8.64706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.62958e+04 -1.74439e+04 -1.14900e+05 3.12539e+04 -8.36465e+04 Temperature Pressure (bar) Constr. rmsd 3.20990e+02 -8.77951e+01 1.84796e-04 DD step 454999 load imb.: force 43.1% Step Time Lambda 455000 9100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14987e+03 1.04185e+04 3.58467e+01 3.07935e+00 -8.61253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73269e+04 -1.78900e+04 -1.15735e+05 3.11253e+04 -8.46097e+04 Temperature Pressure (bar) Constr. rmsd 3.19670e+02 -5.11715e+01 2.02744e-04 DD step 455999 load imb.: force 48.9% Step Time Lambda 456000 9120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05849e+03 1.04756e+04 2.12567e+01 2.58191e+00 -8.62004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72586e+04 -1.78383e+04 -1.15739e+05 3.16101e+04 -8.41294e+04 Temperature Pressure (bar) Constr. rmsd 3.24648e+02 -3.76216e+01 2.06953e-04 DD step 456999 load imb.: force 49.4% Step Time Lambda 457000 9140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00276e+03 1.04217e+04 4.24523e+01 2.86244e+00 -8.61478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69880e+04 -1.76463e+04 -1.15312e+05 3.17735e+04 -8.35388e+04 Temperature Pressure (bar) Constr. rmsd 3.26327e+02 -3.24707e+01 1.95672e-04 Writing checkpoint, step 457010 at Tue Dec 2 11:45:40 2014 Writing checkpoint, step 457015 at Tue Dec 2 12:50:37 2014 Writing checkpoint, step 457020 at Tue Dec 2 12:50:45 2014 Writing checkpoint, step 457025 at Tue Dec 2 12:50:50 2014 Writing checkpoint, step 457030 at Tue Dec 2 12:50:50 2014 DD step 457999 load imb.: force 44.8% Step Time Lambda 458000 9160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03319e+03 1.02605e+04 2.16792e+01 5.82654e+00 -8.62734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66995e+04 -1.77575e+04 -1.15409e+05 3.12063e+04 -8.42030e+04 Temperature Pressure (bar) Constr. rmsd 3.20501e+02 -1.66547e+01 1.89592e-04 DD step 458999 load imb.: force 45.1% Step Time Lambda 459000 9180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97457e+03 1.04717e+04 2.10795e+01 2.44462e+00 -8.60720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75789e+04 -1.78193e+04 -1.16000e+05 3.11267e+04 -8.48736e+04 Temperature Pressure (bar) Constr. rmsd 3.19684e+02 -5.38836e+01 2.02671e-04 DD step 459999 load imb.: force 45.4% Step Time Lambda 460000 9200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01382e+03 1.04188e+04 2.94422e+01 1.15020e+01 -8.65378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70628e+04 -1.78159e+04 -1.15943e+05 3.11139e+04 -8.48290e+04 Temperature Pressure (bar) Constr. rmsd 3.19553e+02 -1.66760e+01 1.97241e-04 DD step 460999 load imb.: force 48.3% Step Time Lambda 461000 9220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08514e+03 1.05340e+04 5.02042e+01 5.46639e+00 -8.65124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70826e+04 -1.79241e+04 -1.15844e+05 3.13091e+04 -8.45352e+04 Temperature Pressure (bar) Constr. rmsd 3.21557e+02 3.83214e+01 2.06355e-04 DD step 461999 load imb.: force 51.7% Step Time Lambda 462000 9240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10307e+03 1.04988e+04 3.86279e+01 5.26398e+00 -8.60209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71481e+04 -1.77118e+04 -1.15235e+05 3.08878e+04 -8.43472e+04 Temperature Pressure (bar) Constr. rmsd 3.17231e+02 3.95529e+01 1.81405e-04 DD step 462999 load imb.: force 48.6% Step Time Lambda 463000 9260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16605e+03 1.02217e+04 3.40287e+01 1.18236e+01 -8.63278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69748e+04 -1.77219e+04 -1.15591e+05 3.18077e+04 -8.37832e+04 Temperature Pressure (bar) Constr. rmsd 3.26678e+02 -1.96838e+01 1.96549e-04 DD step 463999 load imb.: force 45.6% Step Time Lambda 464000 9280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33864e+03 1.02917e+04 2.37871e+01 8.07992e+00 -8.64220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72457e+04 -1.78716e+04 -1.15877e+05 3.09154e+04 -8.49617e+04 Temperature Pressure (bar) Constr. rmsd 3.17514e+02 7.85699e+00 1.99538e-04 DD step 464999 load imb.: force 44.8% Step Time Lambda 465000 9300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96419e+03 1.02797e+04 1.93576e+01 8.12985e+00 -8.57985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67279e+04 -1.76121e+04 -1.14867e+05 3.15717e+04 -8.32955e+04 Temperature Pressure (bar) Constr. rmsd 3.24254e+02 2.65850e+01 1.97742e-04 DD step 465999 load imb.: force 48.5% Step Time Lambda 466000 9320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29082e+03 1.03367e+04 6.06768e+01 9.01450e+00 -8.57823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68145e+04 -1.76838e+04 -1.14583e+05 3.12931e+04 -8.32901e+04 Temperature Pressure (bar) Constr. rmsd 3.21393e+02 7.13051e+01 1.90645e-04 DD step 466999 load imb.: force 48.2% Step Time Lambda 467000 9340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18036e+03 1.00627e+04 2.81499e+01 5.99153e-01 -8.57384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72933e+04 -1.77290e+04 -1.15489e+05 3.11813e+04 -8.43076e+04 Temperature Pressure (bar) Constr. rmsd 3.20245e+02 -3.45377e+01 1.96384e-04 DD step 467999 load imb.: force 47.8% Step Time Lambda 468000 9360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92704e+03 1.03568e+04 4.29644e+01 5.63545e+00 -8.63449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71653e+04 -1.78171e+04 -1.15995e+05 3.09046e+04 -8.50903e+04 Temperature Pressure (bar) Constr. rmsd 3.17403e+02 -1.17886e+01 1.94556e-04 DD step 468999 load imb.: force 51.8% Step Time Lambda 469000 9380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13499e+03 1.02717e+04 2.15284e+01 5.25283e+00 -8.67852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68278e+04 -1.78148e+04 -1.15994e+05 3.14573e+04 -8.45370e+04 Temperature Pressure (bar) Constr. rmsd 3.23079e+02 -4.19134e+01 2.00229e-04 DD step 469999 load imb.: force 46.1% Step Time Lambda 470000 9400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02751e+03 1.05226e+04 3.32442e+01 3.86078e+00 -8.61867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69729e+04 -1.76339e+04 -1.15206e+05 3.14491e+04 -8.37571e+04 Temperature Pressure (bar) Constr. rmsd 3.22996e+02 9.99791e+01 2.01018e-04 DD step 470999 load imb.: force 47.9% Step Time Lambda 471000 9420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99089e+03 1.03648e+04 4.39389e+01 8.62807e+00 -8.61377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66703e+04 -1.76404e+04 -1.15040e+05 3.09208e+04 -8.41193e+04 Temperature Pressure (bar) Constr. rmsd 3.17570e+02 -7.07876e+01 2.10185e-04 DD step 471999 load imb.: force 52.5% Step Time Lambda 472000 9440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15720e+03 1.06817e+04 5.81608e+01 4.64686e+00 -8.62492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69572e+04 -1.77329e+04 -1.15038e+05 3.11958e+04 -8.38417e+04 Temperature Pressure (bar) Constr. rmsd 3.20393e+02 -2.41622e+01 1.98587e-04 DD step 472999 load imb.: force 48.1% Step Time Lambda 473000 9460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18063e+03 1.04254e+04 3.42570e+01 4.97538e+00 -8.56187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70703e+04 -1.77345e+04 -1.14778e+05 3.05914e+04 -8.41869e+04 Temperature Pressure (bar) Constr. rmsd 3.14186e+02 9.38437e+00 1.80130e-04 DD step 473999 load imb.: force 45.2% Step Time Lambda 474000 9480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.45483e+03 1.04161e+04 3.73625e+01 1.03118e+01 -8.66223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78944e+04 -1.79000e+04 -1.16498e+05 3.07818e+04 -8.57163e+04 Temperature Pressure (bar) Constr. rmsd 3.16142e+02 -3.26210e+00 1.85653e-04 DD step 474999 load imb.: force 54.0% Step Time Lambda 475000 9500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95868e+03 1.04315e+04 3.40261e+01 3.28808e+00 -8.62393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73553e+04 -1.78607e+04 -1.16028e+05 3.10391e+04 -8.49887e+04 Temperature Pressure (bar) Constr. rmsd 3.18784e+02 -1.64152e+01 1.97739e-04 DD step 475999 load imb.: force 52.1% Step Time Lambda 476000 9520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.54926e+03 1.02868e+04 1.83472e+01 7.61002e+00 -8.62690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71136e+04 -1.79060e+04 -1.15427e+05 3.10840e+04 -8.43426e+04 Temperature Pressure (bar) Constr. rmsd 3.19245e+02 -4.87859e+01 1.93305e-04 DD step 476999 load imb.: force 48.0% Step Time Lambda 477000 9540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99843e+03 1.03438e+04 3.17964e+01 7.23262e+00 -8.62226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69570e+04 -1.77300e+04 -1.15528e+05 3.12211e+04 -8.43073e+04 Temperature Pressure (bar) Constr. rmsd 3.20654e+02 2.36074e+01 1.90627e-04 DD step 477999 load imb.: force 47.3% Step Time Lambda 478000 9560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97475e+03 1.04525e+04 4.06719e+01 5.09094e+00 -8.67981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69251e+04 -1.77237e+04 -1.15974e+05 3.12594e+04 -8.47145e+04 Temperature Pressure (bar) Constr. rmsd 3.21047e+02 -1.12065e+02 1.95581e-04 DD step 478999 load imb.: force 46.9% Step Time Lambda 479000 9580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96043e+03 1.03671e+04 5.80917e+01 6.59140e+00 -8.63888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69020e+04 -1.76001e+04 -1.15499e+05 3.12481e+04 -8.42506e+04 Temperature Pressure (bar) Constr. rmsd 3.20931e+02 -1.11132e+01 1.92389e-04 DD step 479999 load imb.: force 47.8% Step Time Lambda 480000 9600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99070e+03 1.03067e+04 3.50953e+01 4.34450e+00 -8.58101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70179e+04 -1.76319e+04 -1.15123e+05 3.11975e+04 -8.39256e+04 Temperature Pressure (bar) Constr. rmsd 3.20411e+02 -3.72962e+01 1.87218e-04 DD step 480999 load imb.: force 44.0% Step Time Lambda 481000 9620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46611e+03 1.04950e+04 4.73247e+01 4.77379e+00 -8.61712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74965e+04 -1.79874e+04 -1.15642e+05 3.14342e+04 -8.42076e+04 Temperature Pressure (bar) Constr. rmsd 3.22842e+02 -4.11782e+01 1.97272e-04 DD step 481999 load imb.: force 49.7% Step Time Lambda 482000 9640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22918e+03 1.04067e+04 3.25634e+01 6.16866e+00 -8.63672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72835e+04 -1.79811e+04 -1.15957e+05 3.09688e+04 -8.49884e+04 Temperature Pressure (bar) Constr. rmsd 3.18062e+02 -3.37331e+00 1.92205e-04 DD step 482999 load imb.: force 46.4% Step Time Lambda 483000 9660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90240e+03 1.06390e+04 1.92717e+01 1.00623e+01 -8.62572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75393e+04 -1.77277e+04 -1.15953e+05 3.13194e+04 -8.46339e+04 Temperature Pressure (bar) Constr. rmsd 3.21663e+02 8.25294e+01 1.94475e-04 DD step 483999 load imb.: force 49.7% Step Time Lambda 484000 9680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02586e+03 1.03154e+04 3.24878e+01 4.31864e+00 -8.66958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68664e+04 -1.75938e+04 -1.15778e+05 3.11155e+04 -8.46625e+04 Temperature Pressure (bar) Constr. rmsd 3.19569e+02 -5.08754e+01 1.83308e-04 DD step 484999 load imb.: force 46.8% Step Time Lambda 485000 9700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16976e+03 1.02828e+04 3.77303e+01 3.44604e+00 -8.62236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68739e+04 -1.76619e+04 -1.15266e+05 3.11884e+04 -8.40774e+04 Temperature Pressure (bar) Constr. rmsd 3.20318e+02 -1.10561e+02 1.85629e-04 DD step 485999 load imb.: force 47.9% Step Time Lambda 486000 9720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15746e+03 1.03150e+04 2.67327e+01 6.38454e+00 -8.65411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72503e+04 -1.77567e+04 -1.16042e+05 3.09281e+04 -8.51143e+04 Temperature Pressure (bar) Constr. rmsd 3.17645e+02 3.02179e+00 1.92344e-04 DD step 486999 load imb.: force 47.6% Step Time Lambda 487000 9740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24473e+03 1.02258e+04 4.49423e+01 8.78865e+00 -8.67393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75270e+04 -1.79541e+04 -1.16696e+05 3.09682e+04 -8.57279e+04 Temperature Pressure (bar) Constr. rmsd 3.18056e+02 -3.94786e+01 2.01909e-04 DD step 487999 load imb.: force 46.2% Step Time Lambda 488000 9760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02877e+03 1.05777e+04 3.37621e+01 5.46952e+00 -8.66511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72379e+04 -1.78814e+04 -1.16125e+05 3.07837e+04 -8.53412e+04 Temperature Pressure (bar) Constr. rmsd 3.16161e+02 3.37972e+01 2.02760e-04 DD step 488999 load imb.: force 45.9% Step Time Lambda 489000 9780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14029e+03 1.04627e+04 3.40084e+01 2.22887e+00 -8.65467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74735e+04 -1.77701e+04 -1.16151e+05 3.11580e+04 -8.49931e+04 Temperature Pressure (bar) Constr. rmsd 3.20005e+02 9.66261e-01 1.90946e-04 DD step 489999 load imb.: force 48.0% Step Time Lambda 490000 9800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11960e+03 1.04357e+04 4.06545e+01 1.02985e+01 -8.66704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73249e+04 -1.79268e+04 -1.16316e+05 3.05621e+04 -8.57537e+04 Temperature Pressure (bar) Constr. rmsd 3.13886e+02 -9.31677e+01 1.91325e-04 DD step 490999 load imb.: force 50.3% Step Time Lambda 491000 9820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15799e+03 1.02773e+04 3.26250e+01 2.19714e+00 -8.67036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69526e+04 -1.76370e+04 -1.15823e+05 3.09684e+04 -8.48546e+04 Temperature Pressure (bar) Constr. rmsd 3.18059e+02 -3.63753e+01 1.94323e-04 DD step 491999 load imb.: force 48.3% Step Time Lambda 492000 9840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18471e+03 1.02631e+04 3.15192e+01 4.98313e+00 -8.62752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75650e+04 -1.78915e+04 -1.16247e+05 3.14121e+04 -8.48353e+04 Temperature Pressure (bar) Constr. rmsd 3.22615e+02 -2.13108e+01 1.93872e-04 DD step 492999 load imb.: force 48.0% Step Time Lambda 493000 9860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96011e+03 1.06083e+04 3.61969e+01 4.11045e+00 -8.67240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70399e+04 -1.75680e+04 -1.15723e+05 3.13082e+04 -8.44150e+04 Temperature Pressure (bar) Constr. rmsd 3.21548e+02 -6.23362e+01 1.87502e-04 DD step 493999 load imb.: force 52.3% Step Time Lambda 494000 9880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85218e+03 1.04374e+04 3.86019e+01 7.38081e+00 -8.60968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71831e+04 -1.75828e+04 -1.15527e+05 3.10326e+04 -8.44946e+04 Temperature Pressure (bar) Constr. rmsd 3.18718e+02 -8.87255e+01 1.96870e-04 DD step 494999 load imb.: force 50.9% Step Time Lambda 495000 9900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09826e+03 1.01938e+04 4.01336e+01 5.00699e+00 -8.60567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70286e+04 -1.77389e+04 -1.15487e+05 3.11753e+04 -8.43117e+04 Temperature Pressure (bar) Constr. rmsd 3.20183e+02 1.93958e+00 1.94581e-04 DD step 495999 load imb.: force 43.5% Step Time Lambda 496000 9920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21292e+03 1.00441e+04 2.63465e+01 9.54609e+00 -8.67212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70898e+04 -1.79241e+04 -1.16442e+05 3.11118e+04 -8.53304e+04 Temperature Pressure (bar) Constr. rmsd 3.19531e+02 2.14391e+01 2.03658e-04 DD step 496999 load imb.: force 45.9% Step Time Lambda 497000 9940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24846e+03 1.04425e+04 2.58317e+01 5.33628e+00 -8.69728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72332e+04 -1.77876e+04 -1.16271e+05 3.05333e+04 -8.57381e+04 Temperature Pressure (bar) Constr. rmsd 3.13589e+02 4.83923e+01 1.93441e-04 DD step 497999 load imb.: force 44.3% Step Time Lambda 498000 9960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14505e+03 1.03764e+04 3.77876e+01 2.32215e+00 -8.59623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70772e+04 -1.77693e+04 -1.15247e+05 3.13653e+04 -8.38820e+04 Temperature Pressure (bar) Constr. rmsd 3.22134e+02 -9.41325e+01 1.98837e-04 DD step 498999 load imb.: force 45.2% Step Time Lambda 499000 9980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21198e+03 1.03489e+04 3.79167e+01 4.75036e+00 -8.61613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67361e+04 -1.76940e+04 -1.14988e+05 3.08566e+04 -8.41313e+04 Temperature Pressure (bar) Constr. rmsd 3.16910e+02 -4.17401e+01 1.96290e-04 DD step 499999 load imb.: force 45.7% Step Time Lambda 500000 10000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18667e+03 1.03576e+04 3.43502e+01 3.01412e+00 -8.64316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70561e+04 -1.78436e+04 -1.15750e+05 3.13280e+04 -8.44216e+04 Temperature Pressure (bar) Constr. rmsd 3.21751e+02 -1.36256e+01 1.90127e-04 DD step 500999 load imb.: force 48.9% Step Time Lambda 501000 10020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00301e+03 1.04811e+04 2.01775e+01 6.88328e+00 -8.64090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73952e+04 -1.75752e+04 -1.15868e+05 3.12717e+04 -8.45966e+04 Temperature Pressure (bar) Constr. rmsd 3.21173e+02 -5.32700e+01 2.08003e-04 DD step 501999 load imb.: force 49.5% Step Time Lambda 502000 10040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04802e+03 1.04773e+04 4.19311e+01 1.77161e+00 -8.61935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74590e+04 -1.77865e+04 -1.15870e+05 3.16085e+04 -8.42615e+04 Temperature Pressure (bar) Constr. rmsd 3.24632e+02 4.38598e+01 1.97400e-04 DD step 502999 load imb.: force 53.9% Step Time Lambda 503000 10060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28546e+03 1.02848e+04 2.67494e+01 3.86225e+00 -8.68131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67611e+04 -1.75778e+04 -1.15551e+05 3.08759e+04 -8.46753e+04 Temperature Pressure (bar) Constr. rmsd 3.17108e+02 4.05397e+01 1.85904e-04 DD step 503999 load imb.: force 44.6% Step Time Lambda 504000 10080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03947e+03 1.04632e+04 3.10683e+01 2.44760e+00 -8.68234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70012e+04 -1.78456e+04 -1.16134e+05 3.11858e+04 -8.49483e+04 Temperature Pressure (bar) Constr. rmsd 3.20291e+02 2.88170e+01 1.90069e-04 DD step 504999 load imb.: force 43.7% Step Time Lambda 505000 10100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20799e+03 1.05557e+04 4.55000e+01 1.48893e+00 -8.68802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77137e+04 -1.79945e+04 -1.16778e+05 3.10743e+04 -8.57034e+04 Temperature Pressure (bar) Constr. rmsd 3.19146e+02 -5.81181e+01 2.01292e-04 DD step 505999 load imb.: force 45.9% Step Time Lambda 506000 10120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06463e+03 1.01966e+04 4.20528e+01 8.69318e+00 -8.63642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69630e+04 -1.76389e+04 -1.15654e+05 3.10317e+04 -8.46223e+04 Temperature Pressure (bar) Constr. rmsd 3.18709e+02 -2.36707e+01 1.89890e-04 DD step 506999 load imb.: force 47.8% Step Time Lambda 507000 10140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95459e+03 1.02521e+04 4.70504e+01 3.11881e+00 -8.61002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68034e+04 -1.76573e+04 -1.15304e+05 3.07409e+04 -8.45631e+04 Temperature Pressure (bar) Constr. rmsd 3.15722e+02 -1.16186e+01 1.83544e-04 DD step 507999 load imb.: force 46.5% Step Time Lambda 508000 10160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15765e+03 1.03762e+04 4.97767e+01 6.53000e+00 -8.63137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68218e+04 -1.77333e+04 -1.15279e+05 3.10095e+04 -8.42691e+04 Temperature Pressure (bar) Constr. rmsd 3.18481e+02 1.65849e+01 1.99392e-04 DD step 508999 load imb.: force 48.2% Step Time Lambda 509000 10180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04511e+03 1.04240e+04 4.06618e+01 1.65139e+00 -8.65925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77350e+04 -1.77538e+04 -1.16570e+05 3.17205e+04 -8.48494e+04 Temperature Pressure (bar) Constr. rmsd 3.25783e+02 7.47684e+01 1.96214e-04 DD step 509999 load imb.: force 47.4% Step Time Lambda 510000 10200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18923e+03 1.03817e+04 2.60907e+01 9.24078e+00 -8.61839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68674e+04 -1.76209e+04 -1.15066e+05 3.14647e+04 -8.36013e+04 Temperature Pressure (bar) Constr. rmsd 3.23155e+02 -2.90572e+01 1.99069e-04 DD step 510999 load imb.: force 46.5% Step Time Lambda 511000 10220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28371e+03 1.07166e+04 2.81326e+01 2.14156e+00 -8.65769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73925e+04 -1.79746e+04 -1.15913e+05 3.12717e+04 -8.46417e+04 Temperature Pressure (bar) Constr. rmsd 3.21173e+02 -2.53931e+00 1.89907e-04 DD step 511999 load imb.: force 45.0% Step Time Lambda 512000 10240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98573e+03 1.04661e+04 2.14426e+01 2.02345e+00 -8.66804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72425e+04 -1.78407e+04 -1.16288e+05 3.15056e+04 -8.47827e+04 Temperature Pressure (bar) Constr. rmsd 3.23575e+02 1.46253e+01 1.84003e-04 DD step 512999 load imb.: force 50.3% Step Time Lambda 513000 10260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83328e+03 1.04294e+04 2.00666e+01 2.84734e+00 -8.69729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70929e+04 -1.76940e+04 -1.16474e+05 3.11423e+04 -8.53320e+04 Temperature Pressure (bar) Constr. rmsd 3.19844e+02 2.45760e+01 2.02031e-04 DD step 513999 load imb.: force 46.3% Step Time Lambda 514000 10280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42560e+03 1.03309e+04 3.74185e+01 3.07361e+00 -8.66081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75200e+04 -1.79762e+04 -1.16307e+05 3.05434e+04 -8.57639e+04 Temperature Pressure (bar) Constr. rmsd 3.13693e+02 8.67709e+00 1.84150e-04 DD step 514999 load imb.: force 49.4% Step Time Lambda 515000 10300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.58102e+03 1.02151e+04 3.93552e+01 4.93977e+00 -8.58936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68627e+04 -1.76975e+04 -1.15613e+05 3.08807e+04 -8.47327e+04 Temperature Pressure (bar) Constr. rmsd 3.17157e+02 5.22414e+01 2.02790e-04 DD step 515999 load imb.: force 47.0% Step Time Lambda 516000 10320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09135e+03 1.05276e+04 5.95454e+01 1.65434e+00 -8.65992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72127e+04 -1.76739e+04 -1.15806e+05 3.11826e+04 -8.46231e+04 Temperature Pressure (bar) Constr. rmsd 3.20258e+02 -1.17146e+01 2.12639e-04 DD step 516999 load imb.: force 49.2% Step Time Lambda 517000 10340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07653e+03 1.05667e+04 2.84438e+01 2.80125e+00 -8.60513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69976e+04 -1.78027e+04 -1.15177e+05 3.06467e+04 -8.45305e+04 Temperature Pressure (bar) Constr. rmsd 3.14755e+02 -6.57426e+01 1.95838e-04 DD step 517999 load imb.: force 41.5% Step Time Lambda 518000 10360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43106e+03 1.02819e+04 3.39593e+01 4.03098e+00 -8.62003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68443e+04 -1.78211e+04 -1.15115e+05 3.07129e+04 -8.44018e+04 Temperature Pressure (bar) Constr. rmsd 3.15435e+02 1.10212e+02 1.85423e-04 DD step 518999 load imb.: force 47.3% Step Time Lambda 519000 10380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16271e+03 1.04482e+04 2.32698e+01 7.33327e+00 -8.62242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71510e+04 -1.78757e+04 -1.15609e+05 3.12796e+04 -8.43298e+04 Temperature Pressure (bar) Constr. rmsd 3.21254e+02 1.24506e+01 1.89408e-04 DD step 519999 load imb.: force 47.7% Step Time Lambda 520000 10400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15593e+03 1.04682e+04 4.35644e+01 6.59312e+00 -8.61055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75038e+04 -1.78150e+04 -1.15750e+05 3.11273e+04 -8.46227e+04 Temperature Pressure (bar) Constr. rmsd 3.19690e+02 -5.64949e+01 2.14032e-04 DD step 520999 load imb.: force 43.8% Step Time Lambda 521000 10420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25716e+03 1.02350e+04 1.45379e+01 5.59764e+00 -8.59445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70633e+04 -1.77962e+04 -1.15292e+05 3.10991e+04 -8.41926e+04 Temperature Pressure (bar) Constr. rmsd 3.19400e+02 1.35781e+01 1.88972e-04 DD step 521999 load imb.: force 45.6% Step Time Lambda 522000 10440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08185e+03 1.04153e+04 3.37872e+01 8.19151e+00 -8.64163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75209e+04 -1.78268e+04 -1.16225e+05 3.10254e+04 -8.51995e+04 Temperature Pressure (bar) Constr. rmsd 3.18644e+02 4.76472e+01 1.87736e-04 DD step 522999 load imb.: force 45.9% Step Time Lambda 523000 10460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96421e+03 1.03145e+04 4.48781e+01 5.46790e+00 -8.63103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74807e+04 -1.78372e+04 -1.16299e+05 3.12040e+04 -8.50951e+04 Temperature Pressure (bar) Constr. rmsd 3.20478e+02 8.88513e+01 1.94555e-04 DD step 523999 load imb.: force 47.1% Step Time Lambda 524000 10480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22376e+03 1.06482e+04 2.58917e+01 7.06072e+00 -8.57561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72088e+04 -1.79725e+04 -1.15032e+05 3.11429e+04 -8.38895e+04 Temperature Pressure (bar) Constr. rmsd 3.19851e+02 3.40331e+01 1.89883e-04 DD step 524999 load imb.: force 46.5% Step Time Lambda 525000 10500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04250e+03 1.05338e+04 3.93041e+01 1.02484e+01 -8.64562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70949e+04 -1.77413e+04 -1.15667e+05 3.11101e+04 -8.45565e+04 Temperature Pressure (bar) Constr. rmsd 3.19513e+02 -2.48393e+01 1.91648e-04 DD step 525999 load imb.: force 55.2% Step Time Lambda 526000 10520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15330e+03 1.00865e+04 4.89825e+01 3.92169e+00 -8.64450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68075e+04 -1.75336e+04 -1.15493e+05 3.08531e+04 -8.46403e+04 Temperature Pressure (bar) Constr. rmsd 3.16874e+02 7.22908e+00 1.86268e-04 DD step 526999 load imb.: force 45.9% Step Time Lambda 527000 10540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15131e+03 1.00576e+04 4.59778e+01 2.45194e+00 -8.58967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66792e+04 -1.74949e+04 -1.14814e+05 3.09666e+04 -8.38470e+04 Temperature Pressure (bar) Constr. rmsd 3.18039e+02 5.12779e+00 1.83624e-04 DD step 527999 load imb.: force 51.9% Step Time Lambda 528000 10560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15653e+03 1.02976e+04 5.16565e+01 1.96482e+00 -8.60565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74379e+04 -1.78128e+04 -1.15799e+05 3.09665e+04 -8.48330e+04 Temperature Pressure (bar) Constr. rmsd 3.18038e+02 -2.40402e+01 1.85592e-04 DD step 528999 load imb.: force 50.1% Step Time Lambda 529000 10580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25537e+03 1.03330e+04 4.45487e+01 2.49731e+00 -8.66804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74491e+04 -1.78246e+04 -1.16319e+05 3.15541e+04 -8.47645e+04 Temperature Pressure (bar) Constr. rmsd 3.24074e+02 6.68420e+01 1.94489e-04 DD step 529999 load imb.: force 52.0% Step Time Lambda 530000 10600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06409e+03 1.04253e+04 2.80876e+01 9.87855e+00 -8.64435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73663e+04 -1.77109e+04 -1.15993e+05 3.09403e+04 -8.50530e+04 Temperature Pressure (bar) Constr. rmsd 3.17770e+02 -9.22545e+00 1.89631e-04 DD step 530999 load imb.: force 47.2% Step Time Lambda 531000 10620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02965e+03 1.02878e+04 3.71285e+01 4.68207e+00 -8.69334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69562e+04 -1.78352e+04 -1.16365e+05 3.11384e+04 -8.52270e+04 Temperature Pressure (bar) Constr. rmsd 3.19804e+02 6.32214e+01 1.95775e-04 DD step 531999 load imb.: force 47.2% Step Time Lambda 532000 10640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08678e+03 1.03293e+04 4.00439e+01 7.86911e+00 -8.67507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74205e+04 -1.77952e+04 -1.16502e+05 3.07890e+04 -8.57133e+04 Temperature Pressure (bar) Constr. rmsd 3.16216e+02 1.80730e+01 1.92337e-04 DD step 532999 load imb.: force 47.7% Step Time Lambda 533000 10660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03612e+03 1.04906e+04 4.08340e+01 7.52294e-01 -8.62005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74539e+04 -1.78865e+04 -1.15973e+05 3.09912e+04 -8.49813e+04 Temperature Pressure (bar) Constr. rmsd 3.18293e+02 -2.77795e+00 1.82235e-04 DD step 533999 load imb.: force 46.3% Step Time Lambda 534000 10680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02801e+03 1.04007e+04 3.30420e+01 6.43320e+00 -8.61534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74527e+04 -1.78710e+04 -1.16009e+05 3.12584e+04 -8.47506e+04 Temperature Pressure (bar) Constr. rmsd 3.21036e+02 -5.15403e+01 2.11604e-04 DD step 534999 load imb.: force 47.9% Step Time Lambda 535000 10700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13253e+03 1.02995e+04 5.93026e+01 2.72627e+00 -8.67404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70351e+04 -1.78554e+04 -1.16137e+05 3.15385e+04 -8.45983e+04 Temperature Pressure (bar) Constr. rmsd 3.23913e+02 9.76481e+01 1.94061e-04 DD step 535999 load imb.: force 49.1% Step Time Lambda 536000 10720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14558e+03 1.03917e+04 3.72017e+01 5.48659e+00 -8.65338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72035e+04 -1.77363e+04 -1.15894e+05 3.10349e+04 -8.48587e+04 Temperature Pressure (bar) Constr. rmsd 3.18741e+02 -3.79298e+01 1.92986e-04 DD step 536999 load imb.: force 45.9% Step Time Lambda 537000 10740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33591e+03 1.05502e+04 3.38838e+01 7.62088e+00 -8.67123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74743e+04 -1.79362e+04 -1.16195e+05 3.14555e+04 -8.47397e+04 Temperature Pressure (bar) Constr. rmsd 3.23061e+02 2.28417e+01 2.02269e-04 DD step 537999 load imb.: force 50.9% Step Time Lambda 538000 10760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11480e+03 1.04797e+04 3.52353e+01 4.22657e+00 -8.60955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74718e+04 -1.77681e+04 -1.15701e+05 3.13527e+04 -8.43487e+04 Temperature Pressure (bar) Constr. rmsd 3.22005e+02 6.41360e+00 1.92793e-04 DD step 538999 load imb.: force 48.5% Step Time Lambda 539000 10780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17983e+03 1.02110e+04 1.49507e+01 1.19723e+01 -8.64141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66908e+04 -1.77340e+04 -1.15421e+05 3.07496e+04 -8.46715e+04 Temperature Pressure (bar) Constr. rmsd 3.15811e+02 6.09270e+01 1.87029e-04 DD step 539999 load imb.: force 49.1% Step Time Lambda 540000 10800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27127e+03 1.04271e+04 4.89059e+01 2.73220e+00 -8.63936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71830e+04 -1.77942e+04 -1.15621e+05 3.08331e+04 -8.47876e+04 Temperature Pressure (bar) Constr. rmsd 3.16668e+02 -6.45876e+01 2.00413e-04 DD step 540999 load imb.: force 47.5% Step Time Lambda 541000 10820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15649e+03 1.05228e+04 2.70341e+01 8.63285e+00 -8.65429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75836e+04 -1.78259e+04 -1.16238e+05 3.10132e+04 -8.52243e+04 Temperature Pressure (bar) Constr. rmsd 3.18519e+02 4.28016e+01 2.02095e-04 DD step 541999 load imb.: force 50.8% Step Time Lambda 542000 10840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93125e+03 1.01486e+04 2.43225e+01 2.20700e+00 -8.61877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68672e+04 -1.75722e+04 -1.15521e+05 3.16369e+04 -8.38838e+04 Temperature Pressure (bar) Constr. rmsd 3.24924e+02 -2.52372e+00 1.95158e-04 DD step 542999 load imb.: force 48.1% Step Time Lambda 543000 10860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05659e+03 1.02875e+04 2.91313e+01 6.50497e+00 -8.63263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76492e+04 -1.77439e+04 -1.16340e+05 3.10309e+04 -8.53087e+04 Temperature Pressure (bar) Constr. rmsd 3.18701e+02 1.03938e+02 1.89964e-04 DD step 543999 load imb.: force 51.4% Step Time Lambda 544000 10880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99066e+03 1.03669e+04 3.04826e+01 4.35946e+00 -8.69595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70710e+04 -1.76974e+04 -1.16336e+05 3.14071e+04 -8.49285e+04 Temperature Pressure (bar) Constr. rmsd 3.22564e+02 -8.91642e+00 2.00117e-04 DD step 544999 load imb.: force 47.9% Step Time Lambda 545000 10900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79574e+03 1.03782e+04 1.88142e+01 6.75388e+00 -8.61586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74757e+04 -1.77595e+04 -1.16194e+05 3.07239e+04 -8.54704e+04 Temperature Pressure (bar) Constr. rmsd 3.15547e+02 -3.93346e+01 1.86300e-04 DD step 545999 load imb.: force 54.2% Step Time Lambda 546000 10920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01600e+03 1.03201e+04 4.80057e+01 2.06089e+00 -8.67276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70123e+04 -1.77472e+04 -1.16101e+05 3.12208e+04 -8.48801e+04 Temperature Pressure (bar) Constr. rmsd 3.20650e+02 -5.38491e+01 1.98547e-04 DD step 546999 load imb.: force 49.1% Step Time Lambda 547000 10940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15692e+03 1.03842e+04 3.33563e+01 8.27025e+00 -8.62699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68082e+04 -1.78466e+04 -1.15342e+05 3.11550e+04 -8.41870e+04 Temperature Pressure (bar) Constr. rmsd 3.19975e+02 -5.71670e+01 2.04442e-04 DD step 547999 load imb.: force 47.6% Step Time Lambda 548000 10960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84828e+03 1.02782e+04 2.72824e+01 1.33999e+01 -8.69273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66050e+04 -1.74234e+04 -1.15788e+05 3.10680e+04 -8.47205e+04 Temperature Pressure (bar) Constr. rmsd 3.19081e+02 -1.12086e+01 1.93417e-04 DD step 548999 load imb.: force 45.1% Step Time Lambda 549000 10980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93529e+03 1.03571e+04 4.68230e+01 8.66924e+00 -8.63759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73949e+04 -1.77872e+04 -1.16210e+05 3.12386e+04 -8.49714e+04 Temperature Pressure (bar) Constr. rmsd 3.20834e+02 -8.24823e+00 1.98463e-04 DD step 549999 load imb.: force 46.6% Step Time Lambda 550000 11000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94956e+03 1.02750e+04 2.13785e+01 5.74438e+00 -8.65109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73972e+04 -1.78123e+04 -1.16469e+05 3.13622e+04 -8.51066e+04 Temperature Pressure (bar) Constr. rmsd 3.22103e+02 4.81993e+00 2.01053e-04 DD step 550999 load imb.: force 52.7% Step Time Lambda 551000 11020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26767e+03 1.02894e+04 4.20823e+01 6.50194e+00 -8.67640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69509e+04 -1.76442e+04 -1.15753e+05 3.15910e+04 -8.41624e+04 Temperature Pressure (bar) Constr. rmsd 3.24453e+02 -3.58829e+01 1.99882e-04 Writing checkpoint, step 551090 at Tue Dec 2 12:58:18 2014 DD step 551999 load imb.: force 45.9% Step Time Lambda 552000 11040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34500e+03 1.03891e+04 3.42867e+01 5.69887e+00 -8.68730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75796e+04 -1.79875e+04 -1.16666e+05 3.08249e+04 -8.58411e+04 Temperature Pressure (bar) Constr. rmsd 3.16585e+02 -2.71770e+00 1.81086e-04 DD step 552999 load imb.: force 47.6% Step Time Lambda 553000 11060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08344e+03 1.03035e+04 3.43606e+01 7.52772e+00 -8.63633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71009e+04 -1.78068e+04 -1.15842e+05 3.12358e+04 -8.46064e+04 Temperature Pressure (bar) Constr. rmsd 3.20804e+02 -1.12044e+02 2.07553e-04 DD step 553999 load imb.: force 55.2% Step Time Lambda 554000 11080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06771e+03 1.04739e+04 3.80999e+01 6.35943e+00 -8.69255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68966e+04 -1.77057e+04 -1.15942e+05 3.14074e+04 -8.45342e+04 Temperature Pressure (bar) Constr. rmsd 3.22567e+02 -5.36980e+01 1.89506e-04 DD step 554999 load imb.: force 56.0% Step Time Lambda 555000 11100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32826e+03 1.04071e+04 4.89701e+01 5.30092e+00 -8.65201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72235e+04 -1.79127e+04 -1.15867e+05 3.11229e+04 -8.47438e+04 Temperature Pressure (bar) Constr. rmsd 3.19645e+02 -1.94895e+01 2.02667e-04 DD step 555999 load imb.: force 47.0% Step Time Lambda 556000 11120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09404e+03 1.03478e+04 3.84988e+01 3.44731e+00 -8.62282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71627e+04 -1.76404e+04 -1.15547e+05 3.05964e+04 -8.49510e+04 Temperature Pressure (bar) Constr. rmsd 3.14238e+02 -5.01938e+01 1.82958e-04 DD step 556999 load imb.: force 52.5% Step Time Lambda 557000 11140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03657e+03 1.05318e+04 6.20974e+01 2.85355e+00 -8.66271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74955e+04 -1.77211e+04 -1.16210e+05 3.08920e+04 -8.53184e+04 Temperature Pressure (bar) Constr. rmsd 3.17274e+02 4.60584e+01 2.01051e-04 DD step 557999 load imb.: force 50.6% Step Time Lambda 558000 11160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13707e+03 1.02428e+04 4.02596e+01 3.32751e+00 -8.65613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75797e+04 -1.78119e+04 -1.16530e+05 3.10093e+04 -8.55202e+04 Temperature Pressure (bar) Constr. rmsd 3.18478e+02 4.80855e-02 1.89405e-04 DD step 558999 load imb.: force 49.4% Step Time Lambda 559000 11180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19024e+03 1.05076e+04 2.50981e+01 2.60736e+00 -8.61862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72689e+04 -1.78615e+04 -1.15591e+05 3.07343e+04 -8.48568e+04 Temperature Pressure (bar) Constr. rmsd 3.15654e+02 -7.21540e+01 1.91415e-04 DD step 559999 load imb.: force 50.5% Step Time Lambda 560000 11200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15515e+03 1.03451e+04 3.82645e+01 2.84433e+00 -8.69315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72966e+04 -1.77130e+04 -1.16400e+05 3.07104e+04 -8.56894e+04 Temperature Pressure (bar) Constr. rmsd 3.15408e+02 -4.24847e+01 1.84513e-04 DD step 560999 load imb.: force 55.8% Step Time Lambda 561000 11220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99030e+03 1.03721e+04 3.75166e+01 2.67595e+00 -8.63697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70939e+04 -1.77146e+04 -1.15776e+05 3.12177e+04 -8.45580e+04 Temperature Pressure (bar) Constr. rmsd 3.20618e+02 3.86646e+01 2.06753e-04 DD step 561999 load imb.: force 49.6% Step Time Lambda 562000 11240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01641e+03 1.01876e+04 3.18674e+01 4.20375e+00 -8.65204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75692e+04 -1.77409e+04 -1.16590e+05 3.11282e+04 -8.54622e+04 Temperature Pressure (bar) Constr. rmsd 3.19700e+02 1.18518e+02 1.91922e-04 DD step 562999 load imb.: force 52.0% Step Time Lambda 563000 11260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20419e+03 1.04695e+04 3.49433e+01 1.74885e+00 -8.64969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73659e+04 -1.77609e+04 -1.15913e+05 3.11412e+04 -8.47721e+04 Temperature Pressure (bar) Constr. rmsd 3.19833e+02 5.12537e+01 2.03208e-04 DD step 563999 load imb.: force 48.8% Step Time Lambda 564000 11280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24838e+03 1.04385e+04 3.50350e+01 5.10527e+00 -8.62624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73303e+04 -1.78811e+04 -1.15747e+05 3.09334e+04 -8.48133e+04 Temperature Pressure (bar) Constr. rmsd 3.17698e+02 9.49653e+01 1.89089e-04 DD step 564999 load imb.: force 47.7% Step Time Lambda 565000 11300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13058e+03 1.03958e+04 2.68597e+01 6.30975e+00 -8.65485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74443e+04 -1.78919e+04 -1.16325e+05 3.16477e+04 -8.46776e+04 Temperature Pressure (bar) Constr. rmsd 3.25035e+02 8.77671e+00 1.97275e-04 DD step 565999 load imb.: force 52.1% Step Time Lambda 566000 11320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09262e+03 1.02549e+04 3.41001e+01 5.28321e+00 -8.69635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71415e+04 -1.76458e+04 -1.16364e+05 3.07335e+04 -8.56304e+04 Temperature Pressure (bar) Constr. rmsd 3.15646e+02 9.31083e+01 1.97928e-04 DD step 566999 load imb.: force 45.3% Step Time Lambda 567000 11340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10569e+03 1.02793e+04 4.26454e+01 4.18143e+00 -8.61362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74552e+04 -1.78448e+04 -1.16004e+05 3.14599e+04 -8.45445e+04 Temperature Pressure (bar) Constr. rmsd 3.23106e+02 5.50532e+01 1.92778e-04 DD step 567999 load imb.: force 50.4% Step Time Lambda 568000 11360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32749e+03 1.02411e+04 2.91515e+01 6.29849e-01 -8.66260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.63809e+04 -1.77166e+04 -1.15125e+05 3.10230e+04 -8.41021e+04 Temperature Pressure (bar) Constr. rmsd 3.18619e+02 -1.43854e+02 1.90149e-04 DD step 568999 load imb.: force 49.8% Step Time Lambda 569000 11380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37686e+03 1.06000e+04 2.90073e+01 1.05861e+00 -8.59983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74440e+04 -1.79700e+04 -1.15405e+05 3.11224e+04 -8.42830e+04 Temperature Pressure (bar) Constr. rmsd 3.19640e+02 2.47300e+01 1.99411e-04 DD step 569999 load imb.: force 51.6% Step Time Lambda 570000 11400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10393e+03 1.03139e+04 1.46049e+01 6.82609e+00 -8.64266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73118e+04 -1.77461e+04 -1.16045e+05 3.16912e+04 -8.43540e+04 Temperature Pressure (bar) Constr. rmsd 3.25482e+02 4.84482e+01 2.04999e-04 DD step 570999 load imb.: force 53.3% Step Time Lambda 571000 11420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02079e+03 1.05846e+04 2.06677e+01 6.94685e+00 -8.71345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77490e+04 -1.80240e+04 -1.17275e+05 3.10539e+04 -8.62206e+04 Temperature Pressure (bar) Constr. rmsd 3.18937e+02 -4.69750e+01 2.02696e-04 DD step 571999 load imb.: force 48.3% Step Time Lambda 572000 11440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25938e+03 1.04305e+04 2.54244e+01 5.52482e+00 -8.61754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74453e+04 -1.78485e+04 -1.15748e+05 3.13894e+04 -8.43588e+04 Temperature Pressure (bar) Constr. rmsd 3.22383e+02 3.23216e+01 1.97463e-04 DD step 572999 load imb.: force 49.7% Step Time Lambda 573000 11460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02598e+03 1.04512e+04 3.29564e+01 2.70758e+00 -8.59944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71967e+04 -1.77580e+04 -1.15436e+05 3.09630e+04 -8.44731e+04 Temperature Pressure (bar) Constr. rmsd 3.18003e+02 7.28019e+01 1.95906e-04 DD step 573999 load imb.: force 56.8% Step Time Lambda 574000 11480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79080e+03 1.03451e+04 2.35303e+01 2.04828e+00 -8.65586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68885e+04 -1.76864e+04 -1.15972e+05 3.16721e+04 -8.42999e+04 Temperature Pressure (bar) Constr. rmsd 3.25285e+02 1.51564e+01 2.05431e-04 DD step 574999 load imb.: force 52.3% Step Time Lambda 575000 11500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07514e+03 1.05791e+04 3.93172e+01 4.69733e+00 -8.64159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72881e+04 -1.79546e+04 -1.15960e+05 3.09170e+04 -8.50433e+04 Temperature Pressure (bar) Constr. rmsd 3.17530e+02 -2.15833e+01 2.02396e-04 DD step 575999 load imb.: force 51.1% Step Time Lambda 576000 11520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28950e+03 1.04384e+04 5.14632e+01 6.67125e+00 -8.66054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76580e+04 -1.78581e+04 -1.16335e+05 3.16278e+04 -8.47076e+04 Temperature Pressure (bar) Constr. rmsd 3.24830e+02 5.76061e+01 2.13722e-04 DD step 576999 load imb.: force 53.3% Step Time Lambda 577000 11540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17696e+03 1.03561e+04 3.70827e+01 4.64274e+00 -8.64024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74932e+04 -1.77900e+04 -1.16111e+05 3.07013e+04 -8.54095e+04 Temperature Pressure (bar) Constr. rmsd 3.15315e+02 5.06910e+01 1.90341e-04 DD step 577999 load imb.: force 49.0% Step Time Lambda 578000 11560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43382e+03 1.02609e+04 3.99841e+01 1.25986e+01 -8.63039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70378e+04 -1.77526e+04 -1.15347e+05 3.10930e+04 -8.42539e+04 Temperature Pressure (bar) Constr. rmsd 3.19338e+02 -4.91282e+01 1.95040e-04 DD step 578999 load imb.: force 47.1% Step Time Lambda 579000 11580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06528e+03 1.02051e+04 2.27048e+01 1.89156e+00 -8.67171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69782e+04 -1.76949e+04 -1.16095e+05 3.09733e+04 -8.51221e+04 Temperature Pressure (bar) Constr. rmsd 3.18108e+02 5.42204e+01 1.82479e-04 DD step 579999 load imb.: force 50.7% Step Time Lambda 580000 11600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21118e+03 1.04758e+04 2.51103e+01 4.59383e+00 -8.68081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68457e+04 -1.77363e+04 -1.15673e+05 3.14415e+04 -8.42319e+04 Temperature Pressure (bar) Constr. rmsd 3.22917e+02 -1.62502e+01 2.07878e-04 DD step 580999 load imb.: force 51.0% Step Time Lambda 581000 11620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34083e+03 1.04169e+04 3.63228e+01 3.74347e+00 -8.62080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69167e+04 -1.78198e+04 -1.15147e+05 3.08656e+04 -8.42810e+04 Temperature Pressure (bar) Constr. rmsd 3.17003e+02 -1.75740e+01 1.86787e-04 DD step 581999 load imb.: force 46.2% Step Time Lambda 582000 11640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07905e+03 1.02976e+04 3.55654e+01 8.91949e+00 -8.64907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77872e+04 -1.79237e+04 -1.16781e+05 3.16029e+04 -8.51776e+04 Temperature Pressure (bar) Constr. rmsd 3.24575e+02 -6.32199e+01 2.14058e-04 DD step 582999 load imb.: force 53.0% Step Time Lambda 583000 11660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15917e+03 1.05555e+04 3.84794e+01 8.85118e+00 -8.58404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69533e+04 -1.78841e+04 -1.14916e+05 3.09816e+04 -8.39342e+04 Temperature Pressure (bar) Constr. rmsd 3.18193e+02 -4.41011e+01 2.08996e-04 DD step 583999 load imb.: force 50.2% Step Time Lambda 584000 11680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06548e+03 1.00824e+04 4.30500e+01 1.65030e+00 -8.67897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73060e+04 -1.78167e+04 -1.16720e+05 3.12184e+04 -8.55014e+04 Temperature Pressure (bar) Constr. rmsd 3.20626e+02 -4.46068e+01 1.85147e-04 DD step 584999 load imb.: force 47.6% Step Time Lambda 585000 11700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97105e+03 1.02901e+04 5.37461e+01 8.14061e+00 -8.63932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71657e+04 -1.75982e+04 -1.15834e+05 3.11271e+04 -8.47069e+04 Temperature Pressure (bar) Constr. rmsd 3.19688e+02 -3.71038e+01 1.98855e-04 DD step 585999 load imb.: force 49.2% Step Time Lambda 586000 11720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03035e+03 1.02129e+04 2.50819e+01 3.02495e+00 -8.68636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64957e+04 -1.75593e+04 -1.15647e+05 3.12097e+04 -8.44375e+04 Temperature Pressure (bar) Constr. rmsd 3.20536e+02 1.90446e+01 1.98212e-04 DD step 586999 load imb.: force 52.1% Step Time Lambda 587000 11740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96522e+03 1.04287e+04 2.47706e+01 3.14460e+00 -8.64332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77808e+04 -1.78628e+04 -1.16655e+05 3.15971e+04 -8.50579e+04 Temperature Pressure (bar) Constr. rmsd 3.24515e+02 -8.91751e+01 1.92861e-04 DD step 587999 load imb.: force 49.9% Step Time Lambda 588000 11760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22550e+03 1.01883e+04 4.63847e+01 3.31120e+00 -8.66624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72707e+04 -1.79091e+04 -1.16379e+05 3.10965e+04 -8.52821e+04 Temperature Pressure (bar) Constr. rmsd 3.19374e+02 -3.65044e+01 1.75864e-04 DD step 588999 load imb.: force 50.3% Step Time Lambda 589000 11780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00879e+03 1.02480e+04 5.38260e+01 2.83732e+00 -8.68000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68622e+04 -1.78672e+04 -1.16216e+05 3.09193e+04 -8.52966e+04 Temperature Pressure (bar) Constr. rmsd 3.17554e+02 -4.78998e+01 1.76061e-04 DD step 589999 load imb.: force 48.8% Step Time Lambda 590000 11800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99863e+03 1.02798e+04 3.05893e+01 1.14796e+00 -8.65178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70547e+04 -1.76603e+04 -1.15923e+05 3.04472e+04 -8.54754e+04 Temperature Pressure (bar) Constr. rmsd 3.12706e+02 -2.84831e+01 1.86437e-04 DD step 590999 load imb.: force 47.5% Step Time Lambda 591000 11820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22402e+03 1.01953e+04 3.16654e+01 4.69205e+00 -8.65191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66583e+04 -1.77480e+04 -1.15470e+05 3.08569e+04 -8.46128e+04 Temperature Pressure (bar) Constr. rmsd 3.16913e+02 -5.83752e+01 1.97488e-04 DD step 591999 load imb.: force 43.3% Step Time Lambda 592000 11840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96108e+03 1.03875e+04 3.90065e+01 3.83818e+00 -8.61300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73016e+04 -1.77618e+04 -1.15802e+05 3.15024e+04 -8.42996e+04 Temperature Pressure (bar) Constr. rmsd 3.23543e+02 -5.66292e+01 2.16652e-04 DD step 592999 load imb.: force 46.5% Step Time Lambda 593000 11860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91199e+03 1.03183e+04 3.29773e+01 6.40948e-01 -8.68850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74834e+04 -1.77513e+04 -1.16856e+05 3.05123e+04 -8.63435e+04 Temperature Pressure (bar) Constr. rmsd 3.13374e+02 -6.98455e+01 1.99886e-04 DD step 593999 load imb.: force 48.3% Step Time Lambda 594000 11880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05144e+03 1.03022e+04 3.40670e+01 2.01850e+00 -8.66631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71657e+04 -1.77162e+04 -1.16155e+05 3.15683e+04 -8.45870e+04 Temperature Pressure (bar) Constr. rmsd 3.24219e+02 1.10296e+02 1.99842e-04 DD step 594999 load imb.: force 49.4% Step Time Lambda 595000 11900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99112e+03 1.02949e+04 3.20543e+01 4.00881e+00 -8.70882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72371e+04 -1.77327e+04 -1.16736e+05 3.11245e+04 -8.56114e+04 Temperature Pressure (bar) Constr. rmsd 3.19662e+02 -7.52781e+01 1.96896e-04 DD step 595999 load imb.: force 49.3% Step Time Lambda 596000 11920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00252e+03 1.03648e+04 4.06600e+01 4.35628e+00 -8.63419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71701e+04 -1.77099e+04 -1.15809e+05 3.02929e+04 -8.55165e+04 Temperature Pressure (bar) Constr. rmsd 3.11121e+02 6.37347e+00 1.73196e-04 DD step 596999 load imb.: force 47.0% Step Time Lambda 597000 11940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16022e+03 1.02012e+04 3.98852e+01 2.27322e+00 -8.68578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77224e+04 -1.78013e+04 -1.16978e+05 3.07991e+04 -8.61787e+04 Temperature Pressure (bar) Constr. rmsd 3.16320e+02 -7.55974e+00 1.91508e-04 DD step 597999 load imb.: force 46.6% Step Time Lambda 598000 11960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12026e+03 1.02683e+04 4.21051e+01 2.80334e+00 -8.62953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71627e+04 -1.76891e+04 -1.15714e+05 3.14099e+04 -8.43037e+04 Temperature Pressure (bar) Constr. rmsd 3.22593e+02 -1.47902e+01 1.82492e-04 DD step 598999 load imb.: force 53.6% Step Time Lambda 599000 11980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39177e+03 1.04816e+04 4.75634e+01 2.94376e+00 -8.59010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82046e+04 -1.80756e+04 -1.16257e+05 3.16948e+04 -8.45625e+04 Temperature Pressure (bar) Constr. rmsd 3.25519e+02 8.28330e+01 2.10758e-04 DD step 599999 load imb.: force 46.6% Step Time Lambda 600000 12000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19756e+03 1.03533e+04 4.01939e+01 1.86872e+00 -8.69290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71544e+04 -1.78854e+04 -1.16376e+05 3.14349e+04 -8.49409e+04 Temperature Pressure (bar) Constr. rmsd 3.22850e+02 4.03469e+01 1.94783e-04 DD step 600999 load imb.: force 51.5% Step Time Lambda 601000 12020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39953e+03 1.03871e+04 3.88997e+01 7.40193e+00 -8.64606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71651e+04 -1.78465e+04 -1.15639e+05 3.16430e+04 -8.39962e+04 Temperature Pressure (bar) Constr. rmsd 3.24986e+02 2.94122e+01 2.06994e-04 DD step 601999 load imb.: force 49.9% Step Time Lambda 602000 12040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06795e+03 1.01690e+04 4.47219e+01 3.79531e+00 -8.67149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67884e+04 -1.79104e+04 -1.16128e+05 3.11683e+04 -8.49599e+04 Temperature Pressure (bar) Constr. rmsd 3.20112e+02 5.99118e+00 1.99934e-04 DD step 602999 load imb.: force 48.5% Step Time Lambda 603000 12060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86622e+03 1.03266e+04 6.28109e+01 5.02299e+00 -8.64862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69283e+04 -1.76914e+04 -1.15845e+05 3.08796e+04 -8.49658e+04 Temperature Pressure (bar) Constr. rmsd 3.17146e+02 -1.33913e+01 1.86261e-04 DD step 603999 load imb.: force 45.7% Step Time Lambda 604000 12080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98115e+03 1.02956e+04 2.43423e+01 6.06087e+00 -8.70170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71199e+04 -1.77167e+04 -1.16546e+05 3.11367e+04 -8.54098e+04 Temperature Pressure (bar) Constr. rmsd 3.19786e+02 6.99480e+00 1.92932e-04 DD step 604999 load imb.: force 46.2% Step Time Lambda 605000 12100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06769e+03 1.02135e+04 3.77704e+01 4.02275e+00 -8.65694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70309e+04 -1.78761e+04 -1.16153e+05 3.12911e+04 -8.48623e+04 Temperature Pressure (bar) Constr. rmsd 3.21373e+02 -2.16345e+01 1.87754e-04 DD step 605999 load imb.: force 46.7% Step Time Lambda 606000 12120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94471e+03 1.04175e+04 3.58171e+01 3.49050e+00 -8.71408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75049e+04 -1.75497e+04 -1.16794e+05 3.18937e+04 -8.49003e+04 Temperature Pressure (bar) Constr. rmsd 3.27561e+02 -5.35726e+01 2.01144e-04 DD step 606999 load imb.: force 47.3% Step Time Lambda 607000 12140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19698e+03 1.03821e+04 5.18666e+01 2.96983e+00 -8.64427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72527e+04 -1.78623e+04 -1.15924e+05 3.10867e+04 -8.48371e+04 Temperature Pressure (bar) Constr. rmsd 3.19274e+02 -2.25761e+01 1.77718e-04 DD step 607999 load imb.: force 49.9% Step Time Lambda 608000 12160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03840e+03 1.04186e+04 4.29162e+01 5.30825e+00 -8.67933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79075e+04 -1.77078e+04 -1.16903e+05 3.10938e+04 -8.58094e+04 Temperature Pressure (bar) Constr. rmsd 3.19346e+02 5.71435e+01 2.07711e-04 DD step 608999 load imb.: force 46.4% Step Time Lambda 609000 12180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14144e+03 1.04494e+04 3.24892e+01 2.78287e+00 -8.68616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70841e+04 -1.77552e+04 -1.16075e+05 3.08251e+04 -8.52497e+04 Temperature Pressure (bar) Constr. rmsd 3.16587e+02 -4.00498e+01 1.96535e-04 DD step 609999 load imb.: force 47.2% Step Time Lambda 610000 12200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24956e+03 1.03546e+04 3.90002e+01 5.84239e+00 -8.70226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70437e+04 -1.77077e+04 -1.16125e+05 3.10483e+04 -8.50767e+04 Temperature Pressure (bar) Constr. rmsd 3.18879e+02 -9.89982e+01 1.84920e-04 DD step 610999 load imb.: force 46.2% Step Time Lambda 611000 12220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08806e+03 1.03678e+04 4.60073e+01 1.02123e+01 -8.67403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74118e+04 -1.78558e+04 -1.16496e+05 3.12402e+04 -8.52557e+04 Temperature Pressure (bar) Constr. rmsd 3.20849e+02 7.53180e+01 1.99346e-04 DD step 611999 load imb.: force 45.2% Step Time Lambda 612000 12240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31600e+03 1.03457e+04 3.58335e+01 8.31791e+00 -8.69382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72658e+04 -1.76985e+04 -1.16197e+05 3.12791e+04 -8.49175e+04 Temperature Pressure (bar) Constr. rmsd 3.21250e+02 6.50699e+01 2.08888e-04 DD step 612999 load imb.: force 47.0% Step Time Lambda 613000 12260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22734e+03 1.03958e+04 4.27547e+01 1.12302e+01 -8.62294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74129e+04 -1.78485e+04 -1.15814e+05 3.07032e+04 -8.51104e+04 Temperature Pressure (bar) Constr. rmsd 3.15335e+02 -2.97257e+01 1.89997e-04 DD step 613999 load imb.: force 45.7% Step Time Lambda 614000 12280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29161e+03 1.06296e+04 3.65143e+01 7.54142e+00 -8.56585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75941e+04 -1.81347e+04 -1.15422e+05 3.06246e+04 -8.47973e+04 Temperature Pressure (bar) Constr. rmsd 3.14528e+02 -1.25288e+02 1.89745e-04 DD step 614999 load imb.: force 45.9% Step Time Lambda 615000 12300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87029e+03 1.03776e+04 2.42859e+01 2.80629e+00 -8.69581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68531e+04 -1.75826e+04 -1.16119e+05 3.13469e+04 -8.47719e+04 Temperature Pressure (bar) Constr. rmsd 3.21946e+02 -5.66230e+01 2.01921e-04 DD step 615999 load imb.: force 50.2% Step Time Lambda 616000 12320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11064e+03 1.02367e+04 4.51104e+01 4.12800e+00 -8.70593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69899e+04 -1.77652e+04 -1.16418e+05 3.18516e+04 -8.45663e+04 Temperature Pressure (bar) Constr. rmsd 3.27129e+02 -7.98266e+01 2.03703e-04 DD step 616999 load imb.: force 49.3% Step Time Lambda 617000 12340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93976e+03 1.03576e+04 4.30908e+01 5.40627e+00 -8.65475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69315e+04 -1.78248e+04 -1.15958e+05 3.08621e+04 -8.50959e+04 Temperature Pressure (bar) Constr. rmsd 3.16966e+02 -1.82144e+02 1.92256e-04 DD step 617999 load imb.: force 48.9% Step Time Lambda 618000 12360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04884e+03 1.04026e+04 5.28607e+01 4.07221e+00 -8.68458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69465e+04 -1.77767e+04 -1.16061e+05 3.10469e+04 -8.50136e+04 Temperature Pressure (bar) Constr. rmsd 3.18865e+02 -4.65747e+01 1.89281e-04 DD step 618999 load imb.: force 48.9% Step Time Lambda 619000 12380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19514e+03 1.04212e+04 3.25798e+01 7.62116e+00 -8.62392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71912e+04 -1.78158e+04 -1.15590e+05 3.11017e+04 -8.44880e+04 Temperature Pressure (bar) Constr. rmsd 3.19427e+02 6.84324e+01 1.98541e-04 DD step 619999 load imb.: force 45.9% Step Time Lambda 620000 12400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21705e+03 1.01690e+04 5.03514e+01 7.51348e+00 -8.65619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70591e+04 -1.77525e+04 -1.15930e+05 3.10991e+04 -8.48304e+04 Temperature Pressure (bar) Constr. rmsd 3.19401e+02 5.57534e+00 1.86936e-04 DD step 620999 load imb.: force 48.8% Step Time Lambda 621000 12420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07273e+03 1.02844e+04 4.22328e+01 3.02630e+00 -8.59533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75677e+04 -1.78706e+04 -1.15989e+05 3.16349e+04 -8.43543e+04 Temperature Pressure (bar) Constr. rmsd 3.24904e+02 2.42574e+01 1.98515e-04 DD step 621999 load imb.: force 46.7% Step Time Lambda 622000 12440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07351e+03 1.03888e+04 3.14359e+01 4.37733e+00 -8.65887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72533e+04 -1.78083e+04 -1.16152e+05 3.13372e+04 -8.48150e+04 Temperature Pressure (bar) Constr. rmsd 3.21846e+02 -4.56137e+01 2.07099e-04 DD step 622999 load imb.: force 46.1% Step Time Lambda 623000 12460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97167e+03 1.01322e+04 3.81554e+01 6.30887e+00 -8.67923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72597e+04 -1.76445e+04 -1.16548e+05 3.10046e+04 -8.55436e+04 Temperature Pressure (bar) Constr. rmsd 3.18430e+02 4.79805e+01 1.93220e-04 DD step 623999 load imb.: force 51.2% Step Time Lambda 624000 12480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10308e+03 1.03647e+04 2.87399e+01 1.16648e+01 -8.70238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70709e+04 -1.76397e+04 -1.16226e+05 3.15483e+04 -8.46779e+04 Temperature Pressure (bar) Constr. rmsd 3.24014e+02 -1.82207e+01 2.02689e-04 DD step 624999 load imb.: force 48.7% Step Time Lambda 625000 12500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94806e+03 1.04031e+04 2.69071e+01 4.47509e+00 -8.61580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72689e+04 -1.76431e+04 -1.15687e+05 3.13894e+04 -8.42981e+04 Temperature Pressure (bar) Constr. rmsd 3.22382e+02 6.27628e+01 2.04207e-04 DD step 625999 load imb.: force 49.7% Step Time Lambda 626000 12520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03709e+03 1.01816e+04 3.36442e+01 9.35032e+00 -8.62852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67506e+04 -1.77163e+04 -1.15491e+05 3.16200e+04 -8.38705e+04 Temperature Pressure (bar) Constr. rmsd 3.24751e+02 -7.55539e+01 2.04036e-04 DD step 626999 load imb.: force 51.0% Step Time Lambda 627000 12540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27641e+03 1.02477e+04 5.15293e+01 3.61507e+00 -8.67789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71658e+04 -1.76285e+04 -1.15994e+05 3.09782e+04 -8.50156e+04 Temperature Pressure (bar) Constr. rmsd 3.18159e+02 7.83492e+00 1.96001e-04 DD step 627999 load imb.: force 48.9% Step Time Lambda 628000 12560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35741e+03 1.04746e+04 3.23593e+01 9.54661e+00 -8.65008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72353e+04 -1.79356e+04 -1.15798e+05 3.12406e+04 -8.45572e+04 Temperature Pressure (bar) Constr. rmsd 3.20854e+02 1.35726e+01 1.82989e-04 DD step 628999 load imb.: force 47.8% Step Time Lambda 629000 12580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02640e+03 1.02320e+04 1.84979e+01 1.14366e+01 -8.70034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69686e+04 -1.77401e+04 -1.16424e+05 3.13311e+04 -8.50927e+04 Temperature Pressure (bar) Constr. rmsd 3.21783e+02 5.57809e+01 2.07689e-04 DD step 629999 load imb.: force 53.7% Step Time Lambda 630000 12600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07214e+03 1.02890e+04 2.00900e+01 6.27387e+00 -8.71159e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72289e+04 -1.76852e+04 -1.16642e+05 3.15658e+04 -8.50767e+04 Temperature Pressure (bar) Constr. rmsd 3.24194e+02 -6.41597e+01 1.93578e-04 DD step 630999 load imb.: force 43.1% Step Time Lambda 631000 12620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31816e+03 1.03946e+04 2.78968e+01 3.79752e+00 -8.68399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68041e+04 -1.77586e+04 -1.15658e+05 3.09845e+04 -8.46737e+04 Temperature Pressure (bar) Constr. rmsd 3.18224e+02 2.95655e+01 1.71147e-04 DD step 631999 load imb.: force 43.4% Step Time Lambda 632000 12640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26364e+03 1.03962e+04 3.49816e+01 8.75420e+00 -8.69178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68399e+04 -1.76900e+04 -1.15744e+05 3.08520e+04 -8.48920e+04 Temperature Pressure (bar) Constr. rmsd 3.16863e+02 1.35507e+01 1.85229e-04 DD step 632999 load imb.: force 43.6% Step Time Lambda 633000 12660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27912e+03 1.02512e+04 2.99313e+01 3.08711e+00 -8.66268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70522e+04 -1.77921e+04 -1.15908e+05 3.13488e+04 -8.45588e+04 Temperature Pressure (bar) Constr. rmsd 3.21966e+02 -5.62997e+01 2.01004e-04 DD step 633999 load imb.: force 46.1% Step Time Lambda 634000 12680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98624e+03 1.04233e+04 3.31211e+01 1.87827e+00 -8.63510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72946e+04 -1.77017e+04 -1.15903e+05 3.12199e+04 -8.46828e+04 Temperature Pressure (bar) Constr. rmsd 3.20641e+02 6.34999e+01 2.15289e-04 DD step 634999 load imb.: force 50.5% Step Time Lambda 635000 12700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22784e+03 1.06551e+04 5.76671e+01 3.44886e+00 -8.60796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74488e+04 -1.78528e+04 -1.15437e+05 3.10263e+04 -8.44109e+04 Temperature Pressure (bar) Constr. rmsd 3.18652e+02 -4.79359e+01 1.92898e-04 DD step 635999 load imb.: force 47.7% Step Time Lambda 636000 12720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01985e+03 1.04097e+04 2.74346e+01 6.09294e+00 -8.61314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76408e+04 -1.76952e+04 -1.16004e+05 3.13831e+04 -8.46211e+04 Temperature Pressure (bar) Constr. rmsd 3.22318e+02 -6.49286e+01 2.00946e-04 DD step 636999 load imb.: force 43.7% Step Time Lambda 637000 12740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07669e+03 1.04452e+04 2.68411e+01 4.07034e+00 -8.66882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66893e+04 -1.75898e+04 -1.15414e+05 3.13163e+04 -8.40981e+04 Temperature Pressure (bar) Constr. rmsd 3.21631e+02 -2.53960e+01 1.85342e-04 DD step 637999 load imb.: force 54.8% Step Time Lambda 638000 12760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82924e+03 1.02965e+04 3.39476e+01 6.42932e+00 -8.67042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75403e+04 -1.77176e+04 -1.16796e+05 3.10768e+04 -8.57192e+04 Temperature Pressure (bar) Constr. rmsd 3.19171e+02 5.57529e+01 2.05426e-04 DD step 638999 load imb.: force 43.9% Step Time Lambda 639000 12780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41139e+03 1.02994e+04 3.96119e+01 3.46197e+00 -8.69686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71077e+04 -1.77683e+04 -1.16091e+05 3.07964e+04 -8.52944e+04 Temperature Pressure (bar) Constr. rmsd 3.16292e+02 9.04980e+00 1.88141e-04 DD step 639999 load imb.: force 44.3% Step Time Lambda 640000 12800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96594e+03 1.05114e+04 4.07726e+01 6.34015e+00 -8.66901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70025e+04 -1.75477e+04 -1.15716e+05 3.11505e+04 -8.45653e+04 Temperature Pressure (bar) Constr. rmsd 3.19929e+02 -4.01845e+01 2.02741e-04 DD step 640999 load imb.: force 46.2% Step Time Lambda 641000 12820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02696e+03 1.05456e+04 3.99689e+01 5.76894e+00 -8.69386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74916e+04 -1.77389e+04 -1.16551e+05 3.14131e+04 -8.51378e+04 Temperature Pressure (bar) Constr. rmsd 3.22625e+02 1.89085e+01 1.97590e-04 DD step 641999 load imb.: force 47.9% Step Time Lambda 642000 12840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13702e+03 1.01640e+04 4.70873e+01 6.83018e+00 -8.63588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65646e+04 -1.77801e+04 -1.15349e+05 3.10838e+04 -8.42648e+04 Temperature Pressure (bar) Constr. rmsd 3.19244e+02 4.07908e+01 1.81201e-04 DD step 642999 load imb.: force 43.1% Step Time Lambda 643000 12860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07301e+03 1.03291e+04 2.27910e+01 2.15022e+00 -8.67708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72899e+04 -1.77286e+04 -1.16362e+05 3.06397e+04 -8.57226e+04 Temperature Pressure (bar) Constr. rmsd 3.14682e+02 4.68685e+01 1.75956e-04 DD step 643999 load imb.: force 48.2% Step Time Lambda 644000 12880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08801e+03 1.03993e+04 4.48973e+01 6.71900e+00 -8.63026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71505e+04 -1.77909e+04 -1.15705e+05 3.08606e+04 -8.48445e+04 Temperature Pressure (bar) Constr. rmsd 3.16951e+02 -8.22856e+01 1.88555e-04 DD step 644999 load imb.: force 48.2% Step Time Lambda 645000 12900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21252e+03 1.03661e+04 3.58280e+01 4.55879e+00 -8.60083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72340e+04 -1.78248e+04 -1.15448e+05 3.16887e+04 -8.37595e+04 Temperature Pressure (bar) Constr. rmsd 3.25456e+02 2.38417e+01 1.91239e-04 DD step 645999 load imb.: force 48.8% Step Time Lambda 646000 12920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00060e+03 1.04575e+04 4.88850e+01 3.22635e+00 -8.68252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73410e+04 -1.75510e+04 -1.16207e+05 3.09488e+04 -8.52582e+04 Temperature Pressure (bar) Constr. rmsd 3.17857e+02 -3.95515e+00 1.79544e-04 DD step 646999 load imb.: force 50.4% Step Time Lambda 647000 12940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19351e+03 1.04249e+04 2.34852e+01 8.18156e+00 -8.61048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72704e+04 -1.78397e+04 -1.15565e+05 3.13495e+04 -8.42154e+04 Temperature Pressure (bar) Constr. rmsd 3.21972e+02 5.35500e+01 2.00978e-04 DD step 647999 load imb.: force 48.6% Step Time Lambda 648000 12960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87777e+03 1.03426e+04 3.19159e+01 2.11045e+00 -8.69079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72559e+04 -1.77008e+04 -1.16610e+05 3.09312e+04 -8.56790e+04 Temperature Pressure (bar) Constr. rmsd 3.17676e+02 -7.03972e+01 1.84522e-04 DD step 648999 load imb.: force 49.0% Step Time Lambda 649000 12980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12351e+03 1.02825e+04 3.14166e+01 6.06477e+00 -8.60748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69739e+04 -1.77079e+04 -1.15313e+05 3.12318e+04 -8.40814e+04 Temperature Pressure (bar) Constr. rmsd 3.20763e+02 3.44004e+01 2.02177e-04 DD step 649999 load imb.: force 44.0% Step Time Lambda 650000 13000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91686e+03 1.03409e+04 3.70427e+01 3.70463e+00 -8.58749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73810e+04 -1.77408e+04 -1.15698e+05 3.12462e+04 -8.44519e+04 Temperature Pressure (bar) Constr. rmsd 3.20911e+02 3.70963e+01 1.97568e-04 DD step 650999 load imb.: force 46.7% Step Time Lambda 651000 13020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93275e+03 1.00279e+04 2.03636e+01 1.92507e+00 -8.62061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67448e+04 -1.76557e+04 -1.15624e+05 3.12770e+04 -8.43466e+04 Temperature Pressure (bar) Constr. rmsd 3.21228e+02 -4.41480e+01 2.00833e-04 DD step 651999 load imb.: force 48.7% Step Time Lambda 652000 13040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12404e+03 1.03785e+04 4.84260e+01 6.02979e+00 -8.72757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75442e+04 -1.78445e+04 -1.17107e+05 3.17371e+04 -8.53702e+04 Temperature Pressure (bar) Constr. rmsd 3.25953e+02 -3.65269e+01 1.98064e-04 DD step 652999 load imb.: force 49.0% Step Time Lambda 653000 13060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91404e+03 1.04345e+04 2.39892e+01 8.03729e+00 -8.63064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69061e+04 -1.75508e+04 -1.15383e+05 3.15331e+04 -8.38496e+04 Temperature Pressure (bar) Constr. rmsd 3.23858e+02 3.69302e+01 1.99098e-04 DD step 653999 load imb.: force 52.4% Step Time Lambda 654000 13080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97787e+03 1.03998e+04 3.14832e+01 5.26795e+00 -8.58789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70489e+04 -1.77143e+04 -1.15228e+05 3.11027e+04 -8.41248e+04 Temperature Pressure (bar) Constr. rmsd 3.19437e+02 7.09592e+00 1.89510e-04 DD step 654999 load imb.: force 54.6% Step Time Lambda 655000 13100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08202e+03 1.02511e+04 2.92073e+01 4.73057e+00 -8.68814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71830e+04 -1.75748e+04 -1.16272e+05 3.07342e+04 -8.55379e+04 Temperature Pressure (bar) Constr. rmsd 3.15653e+02 -2.59781e+01 1.89742e-04 DD step 655999 load imb.: force 47.3% Step Time Lambda 656000 13120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11304e+03 1.02491e+04 2.50760e+01 4.45721e+00 -8.64041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69361e+04 -1.77609e+04 -1.15709e+05 3.09911e+04 -8.47183e+04 Temperature Pressure (bar) Constr. rmsd 3.18292e+02 -9.59246e+01 2.07488e-04 DD step 656999 load imb.: force 47.6% Step Time Lambda 657000 13140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23246e+03 1.04031e+04 3.39309e+01 1.93472e+00 -8.61374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73773e+04 -1.77780e+04 -1.15621e+05 3.11470e+04 -8.44742e+04 Temperature Pressure (bar) Constr. rmsd 3.19893e+02 6.58550e+01 1.95021e-04 DD step 657999 load imb.: force 49.5% Step Time Lambda 658000 13160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06584e+03 1.04003e+04 2.54157e+01 5.11897e+00 -8.66606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77208e+04 -1.79301e+04 -1.16815e+05 3.10005e+04 -8.58143e+04 Temperature Pressure (bar) Constr. rmsd 3.18388e+02 3.50903e+01 1.86191e-04 DD step 658999 load imb.: force 50.2% Step Time Lambda 659000 13180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15089e+03 1.03158e+04 2.81111e+01 4.72791e+00 -8.63521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75594e+04 -1.78359e+04 -1.16248e+05 3.12391e+04 -8.50088e+04 Temperature Pressure (bar) Constr. rmsd 3.20838e+02 -3.21026e+01 1.91948e-04 DD step 659999 load imb.: force 48.9% Step Time Lambda 660000 13200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33073e+03 1.04808e+04 3.20140e+01 1.16119e+01 -8.67574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76297e+04 -1.79150e+04 -1.16447e+05 3.14240e+04 -8.50229e+04 Temperature Pressure (bar) Constr. rmsd 3.22738e+02 2.93589e+01 2.14104e-04 DD step 660999 load imb.: force 46.4% Step Time Lambda 661000 13220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84821e+03 1.02305e+04 5.71461e+01 2.71855e+00 -8.63111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67719e+04 -1.75654e+04 -1.15510e+05 3.09247e+04 -8.45851e+04 Temperature Pressure (bar) Constr. rmsd 3.17610e+02 4.50443e+01 1.92569e-04 DD step 661999 load imb.: force 50.3% Step Time Lambda 662000 13240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38903e+03 1.03816e+04 2.45733e+01 2.58852e+00 -8.60837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74924e+04 -1.78674e+04 -1.15646e+05 3.13423e+04 -8.43033e+04 Temperature Pressure (bar) Constr. rmsd 3.21898e+02 -4.04608e+01 2.04802e-04 DD step 662999 load imb.: force 57.1% Step Time Lambda 663000 13260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97174e+03 1.02472e+04 4.09657e+01 4.72252e+00 -8.70652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66799e+04 -1.75481e+04 -1.16029e+05 3.09327e+04 -8.50960e+04 Temperature Pressure (bar) Constr. rmsd 3.17691e+02 -2.52553e+01 1.86210e-04 DD step 663999 load imb.: force 48.1% Step Time Lambda 664000 13280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33809e+03 1.02998e+04 3.98192e+01 8.80923e+00 -8.67179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75374e+04 -1.78632e+04 -1.16432e+05 3.18567e+04 -8.45754e+04 Temperature Pressure (bar) Constr. rmsd 3.27181e+02 4.21205e+01 2.14284e-04 DD step 664999 load imb.: force 46.1% Step Time Lambda 665000 13300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06607e+03 1.04194e+04 1.76851e+01 7.56861e+00 -8.58763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77153e+04 -1.78580e+04 -1.15939e+05 3.07408e+04 -8.51980e+04 Temperature Pressure (bar) Constr. rmsd 3.15721e+02 -5.66184e+01 1.90277e-04 DD step 665999 load imb.: force 45.3% Step Time Lambda 666000 13320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18321e+03 1.04436e+04 3.27443e+01 9.81380e+00 -8.64206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67182e+04 -1.77886e+04 -1.15258e+05 3.10463e+04 -8.42117e+04 Temperature Pressure (bar) Constr. rmsd 3.18859e+02 5.88855e+01 1.95182e-04 DD step 666999 load imb.: force 46.8% Step Time Lambda 667000 13340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21945e+03 1.02228e+04 2.44663e+01 2.85719e+00 -8.61025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71995e+04 -1.77751e+04 -1.15607e+05 3.12159e+04 -8.43915e+04 Temperature Pressure (bar) Constr. rmsd 3.20600e+02 7.26975e+00 1.88411e-04 DD step 667999 load imb.: force 45.6% Step Time Lambda 668000 13360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99623e+03 1.01841e+04 2.96893e+01 5.58595e+00 -8.67150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75209e+04 -1.77204e+04 -1.16741e+05 3.15649e+04 -8.51758e+04 Temperature Pressure (bar) Constr. rmsd 3.24185e+02 3.89333e+01 1.85978e-04 DD step 668999 load imb.: force 46.7% Step Time Lambda 669000 13380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21911e+03 1.02779e+04 2.60930e+01 8.65931e-01 -8.64806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68062e+04 -1.76898e+04 -1.15453e+05 3.15209e+04 -8.39317e+04 Temperature Pressure (bar) Constr. rmsd 3.23733e+02 6.94075e+00 2.01105e-04 DD step 669999 load imb.: force 52.7% Step Time Lambda 670000 13400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29100e+03 1.03633e+04 3.67014e+01 6.92648e+00 -8.68018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74991e+04 -1.79401e+04 -1.16543e+05 3.18025e+04 -8.47406e+04 Temperature Pressure (bar) Constr. rmsd 3.26625e+02 5.10396e+01 1.97156e-04 DD step 670999 load imb.: force 51.4% Step Time Lambda 671000 13420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24462e+03 1.03149e+04 2.32537e+01 4.06415e+00 -8.62529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73416e+04 -1.78493e+04 -1.15857e+05 3.14028e+04 -8.44541e+04 Temperature Pressure (bar) Constr. rmsd 3.22520e+02 -4.06608e+01 2.03329e-04 DD step 671999 load imb.: force 42.2% Step Time Lambda 672000 13440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04680e+03 1.04043e+04 2.36852e+01 1.21981e+01 -8.67728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72835e+04 -1.78470e+04 -1.16416e+05 3.10883e+04 -8.53280e+04 Temperature Pressure (bar) Constr. rmsd 3.19290e+02 -1.99514e+01 1.86949e-04 DD step 672999 load imb.: force 46.0% Step Time Lambda 673000 13460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30284e+03 1.04850e+04 2.63104e+01 2.42444e+00 -8.65239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73201e+04 -1.79426e+04 -1.15970e+05 3.17562e+04 -8.42138e+04 Temperature Pressure (bar) Constr. rmsd 3.26149e+02 3.90376e+01 2.23422e-04 DD step 673999 load imb.: force 48.0% Step Time Lambda 674000 13480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96769e+03 1.06374e+04 3.52596e+01 8.36860e+00 -8.67707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78025e+04 -1.78903e+04 -1.16815e+05 3.12937e+04 -8.55211e+04 Temperature Pressure (bar) Constr. rmsd 3.21399e+02 5.65802e+01 1.91819e-04 DD step 674999 load imb.: force 48.7% Step Time Lambda 675000 13500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22632e+03 1.04829e+04 3.75372e+01 5.62429e+00 -8.65122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71447e+04 -1.78463e+04 -1.15751e+05 3.07630e+04 -8.49878e+04 Temperature Pressure (bar) Constr. rmsd 3.15949e+02 4.82496e+01 1.83451e-04 DD step 675999 load imb.: force 44.5% Step Time Lambda 676000 13520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09680e+03 1.02031e+04 1.70012e+01 6.99877e+00 -8.65932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71697e+04 -1.75882e+04 -1.16027e+05 3.11601e+04 -8.48671e+04 Temperature Pressure (bar) Constr. rmsd 3.20027e+02 4.50069e+01 1.89548e-04 DD step 676999 load imb.: force 50.0% Step Time Lambda 677000 13540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02947e+03 1.02480e+04 2.81326e+01 1.32153e+01 -8.61205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71693e+04 -1.77043e+04 -1.15675e+05 3.11812e+04 -8.44940e+04 Temperature Pressure (bar) Constr. rmsd 3.20244e+02 1.83788e+01 1.81791e-04 DD step 677999 load imb.: force 45.9% Step Time Lambda 678000 13560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27294e+03 1.02676e+04 3.92833e+01 2.08963e+00 -8.63049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71868e+04 -1.77235e+04 -1.15633e+05 3.10499e+04 -8.45835e+04 Temperature Pressure (bar) Constr. rmsd 3.18895e+02 4.48800e+00 1.99381e-04 DD step 678999 load imb.: force 44.2% Step Time Lambda 679000 13580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03940e+03 1.02468e+04 3.11264e+01 4.77757e+00 -8.66769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72438e+04 -1.77619e+04 -1.16360e+05 3.11843e+04 -8.51761e+04 Temperature Pressure (bar) Constr. rmsd 3.20276e+02 -6.96027e-01 1.97354e-04 DD step 679999 load imb.: force 48.0% Step Time Lambda 680000 13600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95495e+03 1.03119e+04 3.56944e+01 4.42987e+00 -8.65056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68940e+04 -1.77857e+04 -1.15878e+05 3.11775e+04 -8.47008e+04 Temperature Pressure (bar) Constr. rmsd 3.20205e+02 -4.21090e+01 2.00645e-04 DD step 680999 load imb.: force 48.0% Step Time Lambda 681000 13620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34242e+03 1.02253e+04 3.45550e+01 2.19486e+00 -8.64328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68786e+04 -1.78571e+04 -1.15564e+05 3.09669e+04 -8.45971e+04 Temperature Pressure (bar) Constr. rmsd 3.18043e+02 -1.05369e+02 1.89764e-04 DD step 681999 load imb.: force 47.7% Step Time Lambda 682000 13640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10693e+03 1.03903e+04 3.09386e+01 5.16142e+00 -8.63386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68349e+04 -1.78827e+04 -1.15523e+05 3.11352e+04 -8.43877e+04 Temperature Pressure (bar) Constr. rmsd 3.19771e+02 -3.52080e+01 1.90263e-04 DD step 682999 load imb.: force 44.7% Step Time Lambda 683000 13660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43860e+03 1.05800e+04 3.08146e+01 2.90210e+00 -8.62405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77537e+04 -1.80542e+04 -1.15996e+05 3.14111e+04 -8.45850e+04 Temperature Pressure (bar) Constr. rmsd 3.22605e+02 -2.25690e+01 2.02217e-04 DD step 683999 load imb.: force 43.1% Step Time Lambda 684000 13680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02754e+03 1.01936e+04 4.71104e+01 6.90299e+00 -8.61256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73673e+04 -1.78504e+04 -1.16068e+05 3.10140e+04 -8.50542e+04 Temperature Pressure (bar) Constr. rmsd 3.18526e+02 9.04640e+01 1.98074e-04 DD step 684999 load imb.: force 51.1% Step Time Lambda 685000 13700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03855e+03 1.03375e+04 3.18229e+01 3.31107e+00 -8.61335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74902e+04 -1.76198e+04 -1.15832e+05 3.17777e+04 -8.40546e+04 Temperature Pressure (bar) Constr. rmsd 3.26370e+02 6.11180e+01 1.94491e-04 DD step 685999 load imb.: force 46.6% Step Time Lambda 686000 13720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07084e+03 1.06058e+04 3.69472e+01 7.41676e-01 -8.64151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76019e+04 -1.77654e+04 -1.16068e+05 3.14268e+04 -8.46412e+04 Temperature Pressure (bar) Constr. rmsd 3.22766e+02 -9.25412e+01 1.96121e-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) 5.10500e+03 1.03089e+04 2.23727e+01 3.82341e+00 -8.57564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72632e+04 -1.76498e+04 -1.15229e+05 3.12164e+04 -8.40129e+04 Temperature Pressure (bar) Constr. rmsd 3.20605e+02 -3.08328e+00 1.91347e-04 DD step 687999 load imb.: force 53.5% Step Time Lambda 688000 13760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09468e+03 1.02689e+04 2.28284e+01 3.02540e+00 -8.68602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74633e+04 -1.77329e+04 -1.16667e+05 3.13156e+04 -8.53514e+04 Temperature Pressure (bar) Constr. rmsd 3.21624e+02 -3.10281e+01 1.96872e-04 DD step 688999 load imb.: force 42.9% Step Time Lambda 689000 13780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92304e+03 1.04127e+04 2.34721e+01 1.70546e+00 -8.64968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72065e+04 -1.76338e+04 -1.15976e+05 3.09609e+04 -8.50153e+04 Temperature Pressure (bar) Constr. rmsd 3.17981e+02 -8.54768e+01 1.85010e-04 DD step 689999 load imb.: force 45.9% Step Time Lambda 690000 13800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03981e+03 1.04183e+04 3.88744e+01 3.72150e+00 -8.65260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71008e+04 -1.78320e+04 -1.15958e+05 3.10703e+04 -8.48879e+04 Temperature Pressure (bar) Constr. rmsd 3.19105e+02 8.47230e+00 1.83828e-04 DD step 690999 load imb.: force 42.8% Step Time Lambda 691000 13820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93883e+03 1.02684e+04 2.33338e+01 5.11337e+00 -8.65752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75324e+04 -1.77258e+04 -1.16598e+05 3.10155e+04 -8.55822e+04 Temperature Pressure (bar) Constr. rmsd 3.18542e+02 3.92531e+01 1.86385e-04 DD step 691999 load imb.: force 43.2% Step Time Lambda 692000 13840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19730e+03 1.01842e+04 3.03434e+01 2.44650e+00 -8.66657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68569e+04 -1.77407e+04 -1.15849e+05 3.12457e+04 -8.46032e+04 Temperature Pressure (bar) Constr. rmsd 3.20906e+02 6.83097e+01 1.98189e-04 DD step 692999 load imb.: force 45.1% Step Time Lambda 693000 13860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99206e+03 1.04722e+04 2.76890e+01 2.96125e+00 -8.60722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78413e+04 -1.79161e+04 -1.16335e+05 3.09650e+04 -8.53698e+04 Temperature Pressure (bar) Constr. rmsd 3.18023e+02 -3.81329e+01 1.87367e-04 DD step 693999 load imb.: force 51.5% Step Time Lambda 694000 13880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96162e+03 1.01173e+04 3.27488e+01 5.20210e+00 -8.65602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71818e+04 -1.76441e+04 -1.16269e+05 3.12050e+04 -8.50642e+04 Temperature Pressure (bar) Constr. rmsd 3.20489e+02 8.24826e+01 2.11297e-04 DD step 694999 load imb.: force 49.6% Step Time Lambda 695000 13900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90195e+03 1.01970e+04 3.33747e+01 4.52107e+00 -8.60711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71547e+04 -1.76327e+04 -1.15722e+05 3.12655e+04 -8.44562e+04 Temperature Pressure (bar) Constr. rmsd 3.21110e+02 5.53368e+01 1.84522e-04 DD step 695999 load imb.: force 51.6% Step Time Lambda 696000 13920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05087e+03 1.03822e+04 3.33342e+01 4.70832e+00 -8.59039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72081e+04 -1.77608e+04 -1.15402e+05 3.09855e+04 -8.44161e+04 Temperature Pressure (bar) Constr. rmsd 3.18234e+02 -7.95744e+01 2.04913e-04 DD step 696999 load imb.: force 47.6% Step Time Lambda 697000 13940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28851e+03 1.03921e+04 4.19162e+01 1.42054e+00 -8.67151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68225e+04 -1.78425e+04 -1.15656e+05 3.11307e+04 -8.45254e+04 Temperature Pressure (bar) Constr. rmsd 3.19725e+02 -5.77386e+01 1.93020e-04 DD step 697999 load imb.: force 43.3% Step Time Lambda 698000 13960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94062e+03 1.06261e+04 2.40900e+01 3.47157e+00 -8.66223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72904e+04 -1.77624e+04 -1.16081e+05 3.11059e+04 -8.49749e+04 Temperature Pressure (bar) Constr. rmsd 3.19471e+02 2.41114e+01 2.25665e-04 DD step 698999 load imb.: force 48.7% Step Time Lambda 699000 13980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22693e+03 1.01716e+04 2.60179e+01 1.69977e+01 -8.63111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74058e+04 -1.78468e+04 -1.16122e+05 3.20073e+04 -8.41149e+04 Temperature Pressure (bar) Constr. rmsd 3.28728e+02 -2.65015e+01 2.15406e-04 DD step 699999 load imb.: force 48.5% Step Time Lambda 700000 14000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10941e+03 1.03520e+04 4.26174e+01 2.93348e+00 -8.76387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70410e+04 -1.77467e+04 -1.16919e+05 3.16677e+04 -8.52517e+04 Temperature Pressure (bar) Constr. rmsd 3.25240e+02 -3.70171e+01 1.84230e-04 DD step 700999 load imb.: force 47.9% Step Time Lambda 701000 14020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30529e+03 1.02007e+04 2.84951e+01 4.02792e+00 -8.65178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69303e+04 -1.77116e+04 -1.15621e+05 3.10846e+04 -8.45365e+04 Temperature Pressure (bar) Constr. rmsd 3.19252e+02 4.16445e+00 1.98087e-04 DD step 701999 load imb.: force 50.5% Step Time Lambda 702000 14040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07211e+03 1.02550e+04 2.32040e+01 1.80324e+00 -8.70629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69683e+04 -1.76613e+04 -1.16340e+05 3.13053e+04 -8.50350e+04 Temperature Pressure (bar) Constr. rmsd 3.21518e+02 4.06222e+01 1.92689e-04 DD step 702999 load imb.: force 48.6% Step Time Lambda 703000 14060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17377e+03 1.02401e+04 3.94386e+01 6.34449e+00 -8.68758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72802e+04 -1.77538e+04 -1.16450e+05 3.11899e+04 -8.52602e+04 Temperature Pressure (bar) Constr. rmsd 3.20333e+02 4.14279e+00 1.84524e-04 DD step 703999 load imb.: force 49.0% Step Time Lambda 704000 14080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03272e+03 1.03184e+04 4.04294e+01 2.92306e+00 -8.67786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74004e+04 -1.79205e+04 -1.16705e+05 3.10006e+04 -8.57044e+04 Temperature Pressure (bar) Constr. rmsd 3.18389e+02 -5.99127e+01 1.90945e-04 DD step 704999 load imb.: force 46.0% Step Time Lambda 705000 14100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27848e+03 1.03030e+04 3.10344e+01 9.95930e+00 -8.65708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73860e+04 -1.78870e+04 -1.16221e+05 3.09223e+04 -8.52990e+04 Temperature Pressure (bar) Constr. rmsd 3.17585e+02 2.18081e+01 1.90312e-04 DD step 705999 load imb.: force 44.8% Step Time Lambda 706000 14120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06356e+03 1.04328e+04 2.08393e+01 4.60361e+00 -8.64054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68761e+04 -1.78085e+04 -1.15568e+05 3.15016e+04 -8.40666e+04 Temperature Pressure (bar) Constr. rmsd 3.23534e+02 -8.62845e+01 2.01814e-04 DD step 706999 load imb.: force 46.7% Step Time Lambda 707000 14140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09473e+03 1.04596e+04 3.35738e+01 3.54951e+00 -8.67460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75213e+04 -1.78440e+04 -1.16520e+05 3.10793e+04 -8.54405e+04 Temperature Pressure (bar) Constr. rmsd 3.19197e+02 1.34738e+01 1.87737e-04 DD step 707999 load imb.: force 49.0% Step Time Lambda 708000 14160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18580e+03 1.02200e+04 3.79173e+01 7.41009e+00 -8.68054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71104e+04 -1.77401e+04 -1.16205e+05 3.14806e+04 -8.47242e+04 Temperature Pressure (bar) Constr. rmsd 3.23319e+02 -4.47839e+01 1.92288e-04 DD step 708999 load imb.: force 45.0% Step Time Lambda 709000 14180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18639e+03 1.04056e+04 3.42464e+01 7.01407e+00 -8.64863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73809e+04 -1.78540e+04 -1.16088e+05 3.11404e+04 -8.49475e+04 Temperature Pressure (bar) Constr. rmsd 3.19825e+02 1.13374e+02 1.83028e-04 DD step 709999 load imb.: force 49.3% Step Time Lambda 710000 14200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20244e+03 1.03476e+04 2.61613e+01 2.80138e+00 -8.68543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71258e+04 -1.77171e+04 -1.16118e+05 3.11132e+04 -8.50050e+04 Temperature Pressure (bar) Constr. rmsd 3.19546e+02 7.26074e+01 2.14977e-04 DD step 710999 load imb.: force 45.1% Step Time Lambda 711000 14220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02686e+03 1.02266e+04 1.86906e+01 5.71555e+00 -8.66152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71596e+04 -1.76669e+04 -1.16164e+05 3.08235e+04 -8.53403e+04 Temperature Pressure (bar) Constr. rmsd 3.16570e+02 -3.69151e+00 1.93628e-04 DD step 711999 load imb.: force 51.6% Step Time Lambda 712000 14240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10551e+03 1.03748e+04 3.18908e+01 4.03834e+00 -8.69637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74087e+04 -1.76732e+04 -1.16529e+05 3.07945e+04 -8.57349e+04 Temperature Pressure (bar) Constr. rmsd 3.16272e+02 7.52605e+00 1.93547e-04 DD step 712999 load imb.: force 45.3% Step Time Lambda 713000 14260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11161e+03 1.04399e+04 3.26891e+01 7.37686e+00 -8.68809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73353e+04 -1.78200e+04 -1.16445e+05 3.08917e+04 -8.55529e+04 Temperature Pressure (bar) Constr. rmsd 3.17271e+02 -1.03312e+01 1.85469e-04 DD step 713999 load imb.: force 48.8% Step Time Lambda 714000 14280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27343e+03 1.03895e+04 4.73525e+01 6.31591e+00 -8.70108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74118e+04 -1.77701e+04 -1.16476e+05 3.11569e+04 -8.53193e+04 Temperature Pressure (bar) Constr. rmsd 3.19994e+02 -2.86112e+01 1.98422e-04 DD step 714999 load imb.: force 50.4% Step Time Lambda 715000 14300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09822e+03 1.04277e+04 2.25911e+01 4.90283e+00 -8.67999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73038e+04 -1.78197e+04 -1.16370e+05 3.14418e+04 -8.49283e+04 Temperature Pressure (bar) Constr. rmsd 3.22920e+02 -7.49862e+01 1.93119e-04 DD step 715999 load imb.: force 45.2% Step Time Lambda 716000 14320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18660e+03 1.03893e+04 1.87833e+01 3.21624e+00 -8.64457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71713e+04 -1.77099e+04 -1.15729e+05 3.07221e+04 -8.50069e+04 Temperature Pressure (bar) Constr. rmsd 3.15529e+02 7.38306e+00 1.94085e-04 DD step 716999 load imb.: force 51.0% Step Time Lambda 717000 14340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98954e+03 1.05737e+04 4.43611e+01 5.57161e+00 -8.66105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76996e+04 -1.77821e+04 -1.16479e+05 3.10838e+04 -8.53951e+04 Temperature Pressure (bar) Constr. rmsd 3.19244e+02 3.56843e+01 2.00508e-04 DD step 717999 load imb.: force 49.6% Step Time Lambda 718000 14360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.77421e+03 1.02992e+04 4.53982e+01 2.09498e+00 -8.68036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64509e+04 -1.75362e+04 -1.15670e+05 3.14954e+04 -8.41745e+04 Temperature Pressure (bar) Constr. rmsd 3.23471e+02 -2.35910e+01 2.09866e-04 DD step 718999 load imb.: force 44.0% Step Time Lambda 719000 14380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17708e+03 1.04013e+04 4.87332e+01 4.26401e+00 -8.63733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69766e+04 -1.77537e+04 -1.15472e+05 3.11889e+04 -8.42833e+04 Temperature Pressure (bar) Constr. rmsd 3.20323e+02 -2.34522e+01 2.02937e-04 DD step 719999 load imb.: force 49.5% Step Time Lambda 720000 14400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83220e+03 1.04275e+04 3.74674e+01 5.67029e+00 -8.63012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68978e+04 -1.77808e+04 -1.15677e+05 3.12273e+04 -8.44496e+04 Temperature Pressure (bar) Constr. rmsd 3.20718e+02 -1.06730e+01 2.00154e-04 DD step 720999 load imb.: force 51.1% Step Time Lambda 721000 14420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05051e+03 1.02835e+04 3.80536e+01 5.92022e+00 -8.62206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73407e+04 -1.77733e+04 -1.15957e+05 3.14998e+04 -8.44569e+04 Temperature Pressure (bar) Constr. rmsd 3.23516e+02 -2.83161e+01 2.04770e-04 DD step 721999 load imb.: force 47.2% Step Time Lambda 722000 14440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13586e+03 1.04083e+04 3.57698e+01 3.63813e+00 -8.60620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66570e+04 -1.76518e+04 -1.14787e+05 3.10121e+04 -8.37751e+04 Temperature Pressure (bar) Constr. rmsd 3.18507e+02 -2.58216e+01 1.88010e-04 DD step 722999 load imb.: force 47.1% Step Time Lambda 723000 14460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26948e+03 1.04047e+04 1.99301e+01 3.22071e+00 -8.67413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76680e+04 -1.77408e+04 -1.16453e+05 3.07181e+04 -8.57347e+04 Temperature Pressure (bar) Constr. rmsd 3.15487e+02 6.70000e+01 1.90151e-04 DD step 723999 load imb.: force 47.6% Step Time Lambda 724000 14480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21908e+03 9.94373e+03 4.54071e+01 4.81282e+00 -8.64082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65260e+04 -1.76278e+04 -1.15349e+05 3.11106e+04 -8.42383e+04 Temperature Pressure (bar) Constr. rmsd 3.19519e+02 5.26981e+01 1.84512e-04 DD step 724999 load imb.: force 46.6% Step Time Lambda 725000 14500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33367e+03 1.04208e+04 4.88497e+01 7.40693e+00 -8.64570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72740e+04 -1.79527e+04 -1.15873e+05 3.13442e+04 -8.45288e+04 Temperature Pressure (bar) Constr. rmsd 3.21918e+02 6.51862e+01 1.97518e-04 DD step 725999 load imb.: force 52.0% Step Time Lambda 726000 14520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20376e+03 1.04443e+04 4.26940e+01 5.41853e+00 -8.64640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73500e+04 -1.77595e+04 -1.15877e+05 3.12378e+04 -8.46395e+04 Temperature Pressure (bar) Constr. rmsd 3.20825e+02 -2.91483e+01 1.83621e-04 DD step 726999 load imb.: force 46.9% Step Time Lambda 727000 14540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27311e+03 1.04151e+04 4.97466e+01 2.53276e+00 -8.69548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72463e+04 -1.77426e+04 -1.16203e+05 3.11246e+04 -8.50787e+04 Temperature Pressure (bar) Constr. rmsd 3.19662e+02 -5.03119e+00 1.90507e-04 DD step 727999 load imb.: force 43.0% Step Time Lambda 728000 14560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03525e+03 1.04210e+04 2.11800e+01 7.85090e+00 -8.68776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73456e+04 -1.78725e+04 -1.16610e+05 3.12317e+04 -8.53788e+04 Temperature Pressure (bar) Constr. rmsd 3.20762e+02 4.29175e+01 1.92609e-04 DD step 728999 load imb.: force 49.2% Step Time Lambda 729000 14580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29262e+03 1.00959e+04 3.69493e+01 7.11778e+00 -8.65973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69775e+04 -1.77423e+04 -1.15885e+05 3.13707e+04 -8.45138e+04 Temperature Pressure (bar) Constr. rmsd 3.22190e+02 -4.50642e+01 1.90077e-04 DD step 729999 load imb.: force 43.2% Step Time Lambda 730000 14600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02491e+03 1.01703e+04 5.41769e+01 3.02750e+00 -8.72836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70996e+04 -1.75852e+04 -1.16716e+05 3.11867e+04 -8.55292e+04 Temperature Pressure (bar) Constr. rmsd 3.20301e+02 -8.35965e+00 1.95829e-04 DD step 730999 load imb.: force 48.8% Step Time Lambda 731000 14620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13382e+03 1.03142e+04 2.39415e+01 6.91189e+00 -8.72319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72816e+04 -1.78143e+04 -1.16849e+05 3.11928e+04 -8.56561e+04 Temperature Pressure (bar) Constr. rmsd 3.20363e+02 9.19513e+01 1.91546e-04 DD step 731999 load imb.: force 40.8% Step Time Lambda 732000 14640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10464e+03 1.02001e+04 4.07760e+01 5.18667e+00 -8.67821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74179e+04 -1.78163e+04 -1.16666e+05 3.13446e+04 -8.53211e+04 Temperature Pressure (bar) Constr. rmsd 3.21922e+02 7.01729e+01 1.99802e-04 DD step 732999 load imb.: force 47.8% Step Time Lambda 733000 14660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07645e+03 1.02840e+04 2.74208e+01 9.13738e+00 -8.65304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71647e+04 -1.77231e+04 -1.16021e+05 3.15000e+04 -8.45213e+04 Temperature Pressure (bar) Constr. rmsd 3.23518e+02 2.08873e+01 2.00300e-04 DD step 733999 load imb.: force 46.1% Step Time Lambda 734000 14680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13613e+03 1.03142e+04 2.55379e+01 2.15915e+00 -8.60986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69086e+04 -1.77384e+04 -1.15268e+05 3.07806e+04 -8.44869e+04 Temperature Pressure (bar) Constr. rmsd 3.16130e+02 3.44667e+01 1.80182e-04 DD step 734999 load imb.: force 43.7% Step Time Lambda 735000 14700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30773e+03 1.05430e+04 2.47397e+01 3.30054e+00 -8.69201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73520e+04 -1.78800e+04 -1.16273e+05 3.09233e+04 -8.53500e+04 Temperature Pressure (bar) Constr. rmsd 3.17595e+02 -1.09586e+02 1.89981e-04 DD step 735999 load imb.: force 46.7% Step Time Lambda 736000 14720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08632e+03 1.05402e+04 1.93506e+01 7.47316e+00 -8.65967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73917e+04 -1.79095e+04 -1.16245e+05 3.08962e+04 -8.53483e+04 Temperature Pressure (bar) Constr. rmsd 3.17317e+02 -4.91453e+01 1.95784e-04 DD step 736999 load imb.: force 49.5% Step Time Lambda 737000 14740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29725e+03 1.03513e+04 2.93977e+01 5.63004e+00 -8.65701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72095e+04 -1.80590e+04 -1.16155e+05 3.18351e+04 -8.43199e+04 Temperature Pressure (bar) Constr. rmsd 3.26960e+02 -8.35939e+01 2.06403e-04 DD step 737999 load imb.: force 47.3% Step Time Lambda 738000 14760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13765e+03 1.03338e+04 2.25692e+01 3.01652e+00 -8.70624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70543e+04 -1.79384e+04 -1.16558e+05 3.09323e+04 -8.56257e+04 Temperature Pressure (bar) Constr. rmsd 3.17688e+02 -2.58467e+00 2.07173e-04 DD step 738999 load imb.: force 46.5% Step Time Lambda 739000 14780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18231e+03 1.04191e+04 3.02220e+01 2.36298e+00 -8.64939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74358e+04 -1.79170e+04 -1.16213e+05 3.11508e+04 -8.50619e+04 Temperature Pressure (bar) Constr. rmsd 3.19932e+02 1.11653e+01 2.00507e-04 DD step 739999 load imb.: force 46.1% Step Time Lambda 740000 14800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04522e+03 1.00591e+04 2.26284e+01 6.39595e+00 -8.69678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65718e+04 -1.75783e+04 -1.15985e+05 3.12423e+04 -8.47422e+04 Temperature Pressure (bar) Constr. rmsd 3.20872e+02 -5.46835e+01 2.04033e-04 DD step 740999 load imb.: force 49.6% Step Time Lambda 741000 14820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06458e+03 1.02388e+04 2.53160e+01 1.01857e+01 -8.68516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70360e+04 -1.77996e+04 -1.16348e+05 3.09673e+04 -8.53812e+04 Temperature Pressure (bar) Constr. rmsd 3.18046e+02 -1.01304e+02 1.95147e-04 DD step 741999 load imb.: force 50.2% Step Time Lambda 742000 14840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.48257e+03 1.03496e+04 3.09491e+01 6.60356e-01 -8.66395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74061e+04 -1.80064e+04 -1.16188e+05 3.13549e+04 -8.48332e+04 Temperature Pressure (bar) Constr. rmsd 3.22028e+02 5.39191e+01 2.12415e-04 Writing checkpoint, step 742090 at Tue Dec 2 13:13:18 2014 DD step 742999 load imb.: force 44.3% Step Time Lambda 743000 14860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11609e+03 1.05543e+04 2.01918e+01 7.31166e+00 -8.63828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73048e+04 -1.78161e+04 -1.15806e+05 3.10352e+04 -8.47706e+04 Temperature Pressure (bar) Constr. rmsd 3.18744e+02 3.15988e+01 1.89188e-04 DD step 743999 load imb.: force 45.4% Step Time Lambda 744000 14880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94088e+03 1.03618e+04 3.22723e+01 6.80673e+00 -8.62900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68604e+04 -1.78369e+04 -1.15646e+05 3.12038e+04 -8.44417e+04 Temperature Pressure (bar) Constr. rmsd 3.20476e+02 -1.03516e+02 1.82408e-04 DD step 744999 load imb.: force 47.4% Step Time Lambda 745000 14900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06650e+03 1.00292e+04 3.38156e+01 6.96436e+00 -8.64730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74464e+04 -1.78538e+04 -1.16637e+05 3.15577e+04 -8.50790e+04 Temperature Pressure (bar) Constr. rmsd 3.24110e+02 2.36337e+01 1.90929e-04 DD step 745999 load imb.: force 49.7% Step Time Lambda 746000 14920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15798e+03 1.02699e+04 2.53027e+01 6.13545e+00 -8.64426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71482e+04 -1.76973e+04 -1.15829e+05 3.14852e+04 -8.43438e+04 Temperature Pressure (bar) Constr. rmsd 3.23366e+02 3.32920e+01 2.06308e-04 DD step 746999 load imb.: force 49.4% Step Time Lambda 747000 14940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27626e+03 1.02408e+04 3.73041e+01 2.85048e+00 -8.69729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69224e+04 -1.76695e+04 -1.16008e+05 3.08703e+04 -8.51372e+04 Temperature Pressure (bar) Constr. rmsd 3.17051e+02 1.74094e+01 1.84140e-04 DD step 747999 load imb.: force 48.0% Step Time Lambda 748000 14960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07173e+03 1.01654e+04 1.95407e+01 1.18395e+00 -8.62963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65000e+04 -1.76802e+04 -1.15219e+05 3.12143e+04 -8.40043e+04 Temperature Pressure (bar) Constr. rmsd 3.20583e+02 -1.30163e+02 1.85353e-04 DD step 748999 load imb.: force 51.7% Step Time Lambda 749000 14980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07414e+03 1.04388e+04 3.66377e+01 4.62254e+00 -8.62760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69856e+04 -1.77277e+04 -1.15435e+05 3.09996e+04 -8.44356e+04 Temperature Pressure (bar) Constr. rmsd 3.18379e+02 1.14031e+01 1.99144e-04 DD step 749999 load imb.: force 49.5% Step Time Lambda 750000 15000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23848e+03 1.02708e+04 3.45202e+01 6.99062e+00 -8.64834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67159e+04 -1.78980e+04 -1.15547e+05 3.14897e+04 -8.40568e+04 Temperature Pressure (bar) Constr. rmsd 3.23413e+02 1.46206e+01 1.95798e-04 DD step 750999 load imb.: force 49.8% Step Time Lambda 751000 15020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01426e+03 1.02862e+04 4.09648e+01 2.74863e+00 -8.63982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74006e+04 -1.76717e+04 -1.16126e+05 3.10344e+04 -8.50919e+04 Temperature Pressure (bar) Constr. rmsd 3.18736e+02 -3.90651e+01 1.95833e-04 DD step 751999 load imb.: force 46.2% Step Time Lambda 752000 15040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89146e+03 1.01964e+04 2.24623e+01 4.61967e+00 -8.66941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67980e+04 -1.76147e+04 -1.15992e+05 3.08334e+04 -8.51584e+04 Temperature Pressure (bar) Constr. rmsd 3.16672e+02 -2.65007e+01 2.12619e-04 DD step 752999 load imb.: force 47.8% Step Time Lambda 753000 15060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20671e+03 1.02114e+04 3.20231e+01 6.04646e+00 -8.63394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74108e+04 -1.79017e+04 -1.16196e+05 3.13129e+04 -8.48828e+04 Temperature Pressure (bar) Constr. rmsd 3.21596e+02 8.65587e+00 1.89057e-04 DD step 753999 load imb.: force 47.6% Step Time Lambda 754000 15080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17813e+03 1.01889e+04 3.52032e+01 6.21468e+00 -8.63540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75573e+04 -1.77672e+04 -1.16270e+05 3.11531e+04 -8.51170e+04 Temperature Pressure (bar) Constr. rmsd 3.19955e+02 -5.84705e+01 1.98032e-04 DD step 754999 load imb.: force 45.8% Step Time Lambda 755000 15100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16719e+03 1.04676e+04 5.73937e+01 6.06967e+00 -8.59343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70111e+04 -1.77971e+04 -1.15044e+05 3.13083e+04 -8.37359e+04 Temperature Pressure (bar) Constr. rmsd 3.21549e+02 6.06274e+01 1.84211e-04 DD step 755999 load imb.: force 51.3% Step Time Lambda 756000 15120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16319e+03 1.03089e+04 6.57489e+01 3.26354e+00 -8.65472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74491e+04 -1.78477e+04 -1.16303e+05 3.10285e+04 -8.52744e+04 Temperature Pressure (bar) Constr. rmsd 3.18675e+02 -4.42307e+01 1.97292e-04 DD step 756999 load imb.: force 49.2% Step Time Lambda 757000 15140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23154e+03 1.05219e+04 4.91136e+01 5.63590e+00 -8.68901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72587e+04 -1.79744e+04 -1.16315e+05 3.12004e+04 -8.51146e+04 Temperature Pressure (bar) Constr. rmsd 3.20441e+02 6.47885e+00 2.00684e-04 DD step 757999 load imb.: force 47.3% Step Time Lambda 758000 15160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17223e+03 1.04621e+04 3.73047e+01 6.89830e+00 -8.67144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66617e+04 -1.77009e+04 -1.15398e+05 3.11329e+04 -8.42656e+04 Temperature Pressure (bar) Constr. rmsd 3.19747e+02 1.13583e+01 1.92101e-04 DD step 758999 load imb.: force 44.9% Step Time Lambda 759000 15180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10650e+03 1.02689e+04 3.25008e+01 1.17330e+01 -8.65325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76030e+04 -1.79003e+04 -1.16616e+05 3.13803e+04 -8.52359e+04 Temperature Pressure (bar) Constr. rmsd 3.22288e+02 -5.91491e+00 1.87665e-04 DD step 759999 load imb.: force 49.2% Step Time Lambda 760000 15200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32461e+03 1.03393e+04 2.34343e+01 1.34722e+00 -8.61426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73034e+04 -1.78984e+04 -1.15656e+05 3.15498e+04 -8.41060e+04 Temperature Pressure (bar) Constr. rmsd 3.24030e+02 1.30025e+01 1.94207e-04 DD step 760999 load imb.: force 46.4% Step Time Lambda 761000 15220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07029e+03 1.02111e+04 4.58438e+01 6.31815e+00 -8.64316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68167e+04 -1.76107e+04 -1.15526e+05 3.16710e+04 -8.38545e+04 Temperature Pressure (bar) Constr. rmsd 3.25274e+02 -5.85501e+00 2.00715e-04 DD step 761999 load imb.: force 49.0% Step Time Lambda 762000 15240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24718e+03 1.05245e+04 4.24615e+01 1.75615e+01 -8.67368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75827e+04 -1.79623e+04 -1.16450e+05 3.12534e+04 -8.51968e+04 Temperature Pressure (bar) Constr. rmsd 3.20985e+02 2.52982e+01 1.91947e-04 DD step 762999 load imb.: force 50.0% Step Time Lambda 763000 15260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00158e+03 1.04067e+04 4.45363e+01 9.96312e+00 -8.63200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74024e+04 -1.76829e+04 -1.15943e+05 3.12692e+04 -8.46734e+04 Temperature Pressure (bar) Constr. rmsd 3.21147e+02 1.53119e+01 1.97407e-04 DD step 763999 load imb.: force 47.0% Step Time Lambda 764000 15280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08697e+03 1.04495e+04 4.68585e+01 3.31919e+00 -8.68739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72870e+04 -1.79213e+04 -1.16496e+05 3.17413e+04 -8.47543e+04 Temperature Pressure (bar) Constr. rmsd 3.25996e+02 5.71597e+01 2.02140e-04 DD step 764999 load imb.: force 46.2% Step Time Lambda 765000 15300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19437e+03 1.04536e+04 4.54876e+01 3.13098e+00 -8.67351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74019e+04 -1.79511e+04 -1.16391e+05 3.10306e+04 -8.53609e+04 Temperature Pressure (bar) Constr. rmsd 3.18697e+02 -5.13691e+01 2.02733e-04 DD step 765999 load imb.: force 44.8% Step Time Lambda 766000 15320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20398e+03 1.03964e+04 6.27753e+01 2.18198e+00 -8.65915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71080e+04 -1.77101e+04 -1.15744e+05 3.15739e+04 -8.41703e+04 Temperature Pressure (bar) Constr. rmsd 3.24277e+02 6.86332e+00 1.93932e-04 DD step 766999 load imb.: force 48.2% Step Time Lambda 767000 15340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33695e+03 1.02713e+04 4.33670e+01 5.03478e+00 -8.64722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67844e+04 -1.75109e+04 -1.15111e+05 3.10353e+04 -8.40755e+04 Temperature Pressure (bar) Constr. rmsd 3.18746e+02 -3.21166e+01 1.88130e-04 DD step 767999 load imb.: force 42.1% Step Time Lambda 768000 15360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11096e+03 1.05525e+04 2.58464e+01 6.51231e+00 -8.70175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72434e+04 -1.78912e+04 -1.16456e+05 3.10131e+04 -8.54432e+04 Temperature Pressure (bar) Constr. rmsd 3.18517e+02 -7.28395e+01 2.04152e-04 DD step 768999 load imb.: force 44.4% Step Time Lambda 769000 15380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06125e+03 1.04847e+04 3.53274e+01 4.78991e+00 -8.70515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79204e+04 -1.78116e+04 -1.17197e+05 3.12544e+04 -8.59431e+04 Temperature Pressure (bar) Constr. rmsd 3.20996e+02 4.33987e+01 1.89485e-04 DD step 769999 load imb.: force 45.7% Step Time Lambda 770000 15400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29546e+03 1.02452e+04 4.79713e+01 5.40519e+00 -8.64584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73728e+04 -1.78180e+04 -1.16055e+05 3.15308e+04 -8.45244e+04 Temperature Pressure (bar) Constr. rmsd 3.23834e+02 3.06505e+01 1.92048e-04 DD step 770999 load imb.: force 44.8% Step Time Lambda 771000 15420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95599e+03 1.04071e+04 3.61000e+01 5.41865e+00 -8.65008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71625e+04 -1.77278e+04 -1.15986e+05 3.12056e+04 -8.47808e+04 Temperature Pressure (bar) Constr. rmsd 3.20495e+02 -5.14032e+01 1.92279e-04 DD step 771999 load imb.: force 50.1% Step Time Lambda 772000 15440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23321e+03 9.87443e+03 4.21915e+01 6.49431e+00 -8.65453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65835e+04 -1.76194e+04 -1.15592e+05 3.11632e+04 -8.44286e+04 Temperature Pressure (bar) Constr. rmsd 3.20059e+02 1.85762e+01 1.96466e-04 DD step 772999 load imb.: force 48.3% Step Time Lambda 773000 15460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98233e+03 1.06907e+04 2.77424e+01 1.26624e+00 -8.59680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72119e+04 -1.79151e+04 -1.15393e+05 3.10117e+04 -8.43812e+04 Temperature Pressure (bar) Constr. rmsd 3.18503e+02 3.55875e+01 1.92981e-04 DD step 773999 load imb.: force 47.5% Step Time Lambda 774000 15480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18557e+03 1.03261e+04 3.51347e+01 6.02148e+00 -8.65850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73540e+04 -1.78053e+04 -1.16192e+05 3.09476e+04 -8.52439e+04 Temperature Pressure (bar) Constr. rmsd 3.17845e+02 2.59023e+01 1.98605e-04 DD step 774999 load imb.: force 46.2% Step Time Lambda 775000 15500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20362e+03 1.03110e+04 2.92321e+01 6.36921e+00 -8.65526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74536e+04 -1.78360e+04 -1.16292e+05 3.13671e+04 -8.49249e+04 Temperature Pressure (bar) Constr. rmsd 3.22153e+02 4.75469e+00 2.09341e-04 DD step 775999 load imb.: force 49.0% Step Time Lambda 776000 15520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96145e+03 1.02451e+04 2.53857e+01 5.47083e+00 -8.69704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71427e+04 -1.74837e+04 -1.16359e+05 3.12372e+04 -8.51222e+04 Temperature Pressure (bar) Constr. rmsd 3.20819e+02 -5.05299e+00 1.88092e-04 DD step 776999 load imb.: force 48.2% Step Time Lambda 777000 15540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09448e+03 1.03782e+04 3.12350e+01 6.65535e+00 -8.55711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71447e+04 -1.79466e+04 -1.15152e+05 3.18632e+04 -8.32886e+04 Temperature Pressure (bar) Constr. rmsd 3.27249e+02 7.20187e+00 1.84398e-04 DD step 777999 load imb.: force 48.4% Step Time Lambda 778000 15560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22819e+03 1.03024e+04 2.94704e+01 9.74275e+00 -8.61320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73767e+04 -1.76144e+04 -1.15553e+05 3.12093e+04 -8.43440e+04 Temperature Pressure (bar) Constr. rmsd 3.20532e+02 -1.10921e+01 1.99142e-04 DD step 778999 load imb.: force 45.5% Step Time Lambda 779000 15580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98127e+03 1.05578e+04 3.50772e+01 6.48660e+00 -8.59782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73208e+04 -1.78137e+04 -1.15532e+05 3.13439e+04 -8.41882e+04 Temperature Pressure (bar) Constr. rmsd 3.21914e+02 -1.26608e+02 1.90022e-04 DD step 779999 load imb.: force 45.0% Step Time Lambda 780000 15600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97755e+03 1.01757e+04 3.41050e+01 4.86846e+00 -8.65966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72789e+04 -1.77872e+04 -1.16471e+05 3.10255e+04 -8.54451e+04 Temperature Pressure (bar) Constr. rmsd 3.18644e+02 -1.11732e+01 1.86746e-04 DD step 780999 load imb.: force 47.0% Step Time Lambda 781000 15620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19582e+03 1.01479e+04 2.78815e+01 2.86808e+00 -8.64093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70597e+04 -1.77118e+04 -1.15806e+05 3.13243e+04 -8.44820e+04 Temperature Pressure (bar) Constr. rmsd 3.21713e+02 -8.32242e+00 2.03864e-04 DD step 781999 load imb.: force 45.6% Step Time Lambda 782000 15640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05791e+03 1.00073e+04 2.99667e+01 3.66460e+00 -8.67381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68800e+04 -1.76448e+04 -1.16164e+05 3.19545e+04 -8.42095e+04 Temperature Pressure (bar) Constr. rmsd 3.28186e+02 -6.50615e+01 2.18361e-04 DD step 782999 load imb.: force 44.5% Step Time Lambda 783000 15660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19804e+03 1.03289e+04 4.75174e+01 3.81807e+00 -8.67448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72623e+04 -1.78702e+04 -1.16299e+05 3.13231e+04 -8.49760e+04 Temperature Pressure (bar) Constr. rmsd 3.21701e+02 -2.17364e+01 1.97573e-04 DD step 783999 load imb.: force 43.3% Step Time Lambda 784000 15680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91952e+03 1.05332e+04 3.26855e+01 3.35950e+00 -8.64835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73329e+04 -1.78665e+04 -1.16194e+05 3.14372e+04 -8.47569e+04 Temperature Pressure (bar) Constr. rmsd 3.22873e+02 -4.34579e+01 1.96615e-04 DD step 784999 load imb.: force 46.3% Step Time Lambda 785000 15700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06168e+03 1.04231e+04 3.48933e+01 7.75451e+00 -8.69658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76860e+04 -1.79535e+04 -1.17078e+05 3.11040e+04 -8.59738e+04 Temperature Pressure (bar) Constr. rmsd 3.19451e+02 3.05646e+01 1.87258e-04 DD step 785999 load imb.: force 48.2% Step Time Lambda 786000 15720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09559e+03 1.04192e+04 3.73894e+01 2.31049e+00 -8.68179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73660e+04 -1.78493e+04 -1.16479e+05 3.11678e+04 -8.53108e+04 Temperature Pressure (bar) Constr. rmsd 3.20106e+02 -3.30508e+01 2.04727e-04 DD step 786999 load imb.: force 46.2% Step Time Lambda 787000 15740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11745e+03 1.02978e+04 3.12843e+01 4.59518e+00 -8.61881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69614e+04 -1.77158e+04 -1.15414e+05 3.09313e+04 -8.44828e+04 Temperature Pressure (bar) Constr. rmsd 3.17677e+02 9.57856e+01 1.91009e-04 DD step 787999 load imb.: force 43.8% Step Time Lambda 788000 15760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27083e+03 1.03548e+04 3.29648e+01 4.03173e+00 -8.67625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79182e+04 -1.77632e+04 -1.16781e+05 3.08099e+04 -8.59712e+04 Temperature Pressure (bar) Constr. rmsd 3.16431e+02 5.89456e+01 1.90830e-04 DD step 788999 load imb.: force 51.1% Step Time Lambda 789000 15780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82674e+03 1.01419e+04 4.14172e+01 7.12795e+00 -8.64990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64839e+04 -1.74276e+04 -1.15393e+05 3.07304e+04 -8.46629e+04 Temperature Pressure (bar) Constr. rmsd 3.15614e+02 1.87526e+00 1.95782e-04 DD step 789999 load imb.: force 46.1% Step Time Lambda 790000 15800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00422e+03 1.03386e+04 3.23637e+01 6.72445e+00 -8.64165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71474e+04 -1.78294e+04 -1.16011e+05 3.13298e+04 -8.46816e+04 Temperature Pressure (bar) Constr. rmsd 3.21770e+02 3.85356e+01 1.93917e-04 DD step 790999 load imb.: force 50.4% Step Time Lambda 791000 15820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86733e+03 1.01302e+04 2.80729e+01 3.31945e+00 -8.70166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68696e+04 -1.75588e+04 -1.16416e+05 3.14245e+04 -8.49916e+04 Temperature Pressure (bar) Constr. rmsd 3.22742e+02 -7.49799e+01 1.89879e-04 DD step 791999 load imb.: force 48.2% Step Time Lambda 792000 15840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20564e+03 1.04735e+04 2.14618e+01 5.45395e+00 -8.68873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77823e+04 -1.79736e+04 -1.16937e+05 3.13558e+04 -8.55814e+04 Temperature Pressure (bar) Constr. rmsd 3.22037e+02 3.17912e+00 2.03695e-04 DD step 792999 load imb.: force 47.3% Step Time Lambda 793000 15860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10671e+03 1.04270e+04 3.91851e+01 2.62201e+00 -8.63278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76554e+04 -1.79486e+04 -1.16356e+05 3.12836e+04 -8.50726e+04 Temperature Pressure (bar) Constr. rmsd 3.21296e+02 -5.15617e+01 2.01079e-04 DD step 793999 load imb.: force 44.8% Step Time Lambda 794000 15880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87881e+03 1.01903e+04 3.26316e+01 4.91616e+00 -8.65176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72130e+04 -1.77119e+04 -1.16336e+05 3.10476e+04 -8.52881e+04 Temperature Pressure (bar) Constr. rmsd 3.18872e+02 -2.52835e+01 1.94975e-04 DD step 794999 load imb.: force 44.8% Step Time Lambda 795000 15900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95442e+03 1.03929e+04 2.82001e+01 3.65171e+00 -8.67845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72619e+04 -1.78379e+04 -1.16505e+05 3.13900e+04 -8.51152e+04 Temperature Pressure (bar) Constr. rmsd 3.22388e+02 -5.64390e+01 1.94814e-04 DD step 795999 load imb.: force 46.5% Step Time Lambda 796000 15920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03705e+03 9.93921e+03 3.56411e+01 5.36195e+00 -8.60561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73671e+04 -1.76593e+04 -1.16065e+05 3.10669e+04 -8.49983e+04 Temperature Pressure (bar) Constr. rmsd 3.19070e+02 -2.53728e+01 1.95878e-04 DD step 796999 load imb.: force 45.6% Step Time Lambda 797000 15940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02318e+03 1.03889e+04 2.05795e+01 9.44977e+00 -8.64649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71872e+04 -1.77014e+04 -1.15911e+05 3.14560e+04 -8.44555e+04 Temperature Pressure (bar) Constr. rmsd 3.23066e+02 -3.42663e+01 1.99715e-04 DD step 797999 load imb.: force 46.0% Step Time Lambda 798000 15960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22341e+03 1.05365e+04 3.23427e+01 4.12181e+00 -8.68349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73652e+04 -1.78103e+04 -1.16214e+05 3.11174e+04 -8.50966e+04 Temperature Pressure (bar) Constr. rmsd 3.19589e+02 -9.22265e+01 1.87185e-04 DD step 798999 load imb.: force 45.9% Step Time Lambda 799000 15980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42737e+03 1.03860e+04 3.44566e+01 8.42401e+00 -8.70188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75678e+04 -1.79743e+04 -1.16705e+05 3.08066e+04 -8.58980e+04 Temperature Pressure (bar) Constr. rmsd 3.16396e+02 7.27787e+00 1.86626e-04 DD step 799999 load imb.: force 48.2% Step Time Lambda 800000 16000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29376e+03 1.03038e+04 1.82984e+01 3.36730e+00 -8.67318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71997e+04 -1.78764e+04 -1.16189e+05 3.12306e+04 -8.49581e+04 Temperature Pressure (bar) Constr. rmsd 3.20751e+02 3.03491e+01 1.82854e-04 DD step 800999 load imb.: force 49.2% Step Time Lambda 801000 16020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03503e+03 1.02262e+04 2.96657e+01 6.26900e+00 -8.63295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73749e+04 -1.78162e+04 -1.16223e+05 3.12560e+04 -8.49674e+04 Temperature Pressure (bar) Constr. rmsd 3.21012e+02 2.50998e+01 1.90693e-04 DD step 801999 load imb.: force 42.9% Step Time Lambda 802000 16040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91790e+03 1.03314e+04 3.16260e+01 6.47611e+00 -8.68510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73182e+04 -1.75910e+04 -1.16473e+05 3.14253e+04 -8.50475e+04 Temperature Pressure (bar) Constr. rmsd 3.22751e+02 9.34779e+00 1.96063e-04 DD step 802999 load imb.: force 48.0% Step Time Lambda 803000 16060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91707e+03 1.01347e+04 3.35426e+01 7.66984e+00 -8.70754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74765e+04 -1.77593e+04 -1.17218e+05 3.14224e+04 -8.57959e+04 Temperature Pressure (bar) Constr. rmsd 3.22721e+02 7.43943e+00 2.04185e-04 DD step 803999 load imb.: force 43.9% Step Time Lambda 804000 16080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09493e+03 1.02550e+04 2.65840e+01 7.58511e+00 -8.60591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78764e+04 -1.78007e+04 -1.16352e+05 3.08845e+04 -8.54675e+04 Temperature Pressure (bar) Constr. rmsd 3.17197e+02 1.44087e+02 1.83826e-04 DD step 804999 load imb.: force 44.6% Step Time Lambda 805000 16100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85909e+03 1.01781e+04 4.72124e+01 5.65679e+00 -8.68633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69603e+04 -1.76630e+04 -1.16397e+05 3.24183e+04 -8.39782e+04 Temperature Pressure (bar) Constr. rmsd 3.32950e+02 4.60597e+01 1.98910e-04 DD step 805999 load imb.: force 50.9% Step Time Lambda 806000 16120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23432e+03 1.05985e+04 2.95323e+01 4.18966e+00 -8.61178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77348e+04 -1.79741e+04 -1.15960e+05 3.08471e+04 -8.51129e+04 Temperature Pressure (bar) Constr. rmsd 3.16813e+02 -2.76041e+01 1.82765e-04 DD step 806999 load imb.: force 45.2% Step Time Lambda 807000 16140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25181e+03 1.02773e+04 2.74373e+01 1.14471e+01 -8.70950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71285e+04 -1.77948e+04 -1.16450e+05 3.13963e+04 -8.50541e+04 Temperature Pressure (bar) Constr. rmsd 3.22453e+02 -1.23715e+00 1.85216e-04 DD step 807999 load imb.: force 46.2% Step Time Lambda 808000 16160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10765e+03 1.03359e+04 3.46806e+01 7.88944e-01 -8.67978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71177e+04 -1.77424e+04 -1.16179e+05 3.14532e+04 -8.47257e+04 Temperature Pressure (bar) Constr. rmsd 3.23038e+02 6.50937e+01 2.00911e-04 DD step 808999 load imb.: force 43.0% Step Time Lambda 809000 16180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18374e+03 1.05399e+04 3.23782e+01 6.03984e+00 -8.67394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78087e+04 -1.79193e+04 -1.16705e+05 3.09728e+04 -8.57326e+04 Temperature Pressure (bar) Constr. rmsd 3.18104e+02 3.69473e+01 1.99266e-04 DD step 809999 load imb.: force 44.1% Step Time Lambda 810000 16200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17901e+03 1.02954e+04 3.17046e+01 1.63036e+00 -8.70198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68947e+04 -1.77165e+04 -1.16123e+05 3.17701e+04 -8.43532e+04 Temperature Pressure (bar) Constr. rmsd 3.26292e+02 1.00355e+01 2.12663e-04 DD step 810999 load imb.: force 45.8% Step Time Lambda 811000 16220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90202e+03 1.01797e+04 3.63919e+01 1.94763e+00 -8.68769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69731e+04 -1.76381e+04 -1.16368e+05 3.09634e+04 -8.54045e+04 Temperature Pressure (bar) Constr. rmsd 3.18007e+02 3.74233e+01 1.95814e-04 DD step 811999 load imb.: force 50.1% Step Time Lambda 812000 16240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09232e+03 1.03776e+04 2.59576e+01 5.84771e+00 -8.64673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71223e+04 -1.78564e+04 -1.15944e+05 3.13843e+04 -8.45599e+04 Temperature Pressure (bar) Constr. rmsd 3.22330e+02 -2.40326e+01 1.95141e-04 DD step 812999 load imb.: force 48.4% Step Time Lambda 813000 16260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02015e+03 1.04312e+04 2.97898e+01 4.25813e+00 -8.66082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80237e+04 -1.79722e+04 -1.17119e+05 3.08369e+04 -8.62819e+04 Temperature Pressure (bar) Constr. rmsd 3.16707e+02 7.30209e+00 2.00407e-04 DD step 813999 load imb.: force 49.6% Step Time Lambda 814000 16280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20183e+03 1.01063e+04 2.13640e+01 2.82390e+00 -8.61473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73772e+04 -1.77329e+04 -1.15925e+05 3.14190e+04 -8.45060e+04 Temperature Pressure (bar) Constr. rmsd 3.22686e+02 4.75778e+01 1.97122e-04 DD step 814999 load imb.: force 43.2% Step Time Lambda 815000 16300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25966e+03 1.03993e+04 3.86482e+01 2.45650e+00 -8.60283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75017e+04 -1.78635e+04 -1.15694e+05 3.11083e+04 -8.45853e+04 Temperature Pressure (bar) Constr. rmsd 3.19495e+02 -7.30917e+01 1.91283e-04 DD step 815999 load imb.: force 49.3% Step Time Lambda 816000 16320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38605e+03 1.06106e+04 2.89796e+01 1.91474e+00 -8.66505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74320e+04 -1.80032e+04 -1.16058e+05 3.06405e+04 -8.54177e+04 Temperature Pressure (bar) Constr. rmsd 3.14691e+02 -2.33374e+00 1.91308e-04 DD step 816999 load imb.: force 45.7% Step Time Lambda 817000 16340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14017e+03 1.04827e+04 3.67314e+01 3.20327e+00 -8.69965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74280e+04 -1.78305e+04 -1.16592e+05 3.12590e+04 -8.53332e+04 Temperature Pressure (bar) Constr. rmsd 3.21043e+02 -3.82825e+01 2.06869e-04 DD step 817999 load imb.: force 53.6% Step Time Lambda 818000 16360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21417e+03 1.03480e+04 5.06126e+01 1.13533e+01 -8.68564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65542e+04 -1.77560e+04 -1.15542e+05 3.11151e+04 -8.44272e+04 Temperature Pressure (bar) Constr. rmsd 3.19565e+02 -7.21553e+01 2.04703e-04 DD step 818999 load imb.: force 44.7% Step Time Lambda 819000 16380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89599e+03 1.05247e+04 2.97606e+01 9.97545e+00 -8.64671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75501e+04 -1.77220e+04 -1.16279e+05 3.12902e+04 -8.49886e+04 Temperature Pressure (bar) Constr. rmsd 3.21363e+02 3.11406e+01 2.05949e-04 DD step 819999 load imb.: force 53.3% Step Time Lambda 820000 16400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86557e+03 1.05792e+04 5.24360e+01 4.48639e+00 -8.62865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75951e+04 -1.76781e+04 -1.16058e+05 3.07569e+04 -8.53012e+04 Temperature Pressure (bar) Constr. rmsd 3.15886e+02 6.44232e+01 1.94044e-04 DD step 820999 load imb.: force 47.8% Step Time Lambda 821000 16420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24808e+03 1.02950e+04 2.75622e+01 6.89022e+00 -8.68960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73886e+04 -1.79622e+04 -1.16669e+05 3.09205e+04 -8.57487e+04 Temperature Pressure (bar) Constr. rmsd 3.17566e+02 2.29901e+01 1.90324e-04 DD step 821999 load imb.: force 45.8% Step Time Lambda 822000 16440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16770e+03 1.01679e+04 3.73541e+01 7.62247e+00 -8.66499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73775e+04 -1.77094e+04 -1.16356e+05 3.16411e+04 -8.47150e+04 Temperature Pressure (bar) Constr. rmsd 3.24967e+02 4.04369e+01 2.00297e-04 DD step 822999 load imb.: force 46.9% Step Time Lambda 823000 16460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89982e+03 1.03359e+04 4.43922e+01 5.14446e+00 -8.65524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76415e+04 -1.77205e+04 -1.16629e+05 3.12189e+04 -8.54102e+04 Temperature Pressure (bar) Constr. rmsd 3.20631e+02 7.68769e+00 1.87494e-04 DD step 823999 load imb.: force 44.1% Step Time Lambda 824000 16480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15313e+03 1.05392e+04 4.56510e+01 4.75117e+00 -8.68054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74740e+04 -1.78102e+04 -1.16347e+05 3.12345e+04 -8.51123e+04 Temperature Pressure (bar) Constr. rmsd 3.20792e+02 -4.25228e+00 1.81729e-04 DD step 824999 load imb.: force 44.5% Step Time Lambda 825000 16500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02268e+03 1.05159e+04 4.54579e+01 6.98257e+00 -8.59104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78015e+04 -1.77680e+04 -1.15889e+05 3.13267e+04 -8.45621e+04 Temperature Pressure (bar) Constr. rmsd 3.21738e+02 1.18159e+02 1.90906e-04 DD step 825999 load imb.: force 43.3% Step Time Lambda 826000 16520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14473e+03 1.02775e+04 4.10005e+01 7.80002e+00 -8.65769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66253e+04 -1.77630e+04 -1.15494e+05 3.10257e+04 -8.44686e+04 Temperature Pressure (bar) Constr. rmsd 3.18646e+02 -5.15401e+01 1.90060e-04 DD step 826999 load imb.: force 48.4% Step Time Lambda 827000 16540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96571e+03 1.04366e+04 5.37759e+01 3.44511e+00 -8.71392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72323e+04 -1.76478e+04 -1.16560e+05 3.18424e+04 -8.47174e+04 Temperature Pressure (bar) Constr. rmsd 3.27034e+02 3.38853e+01 2.04501e-04 DD step 827999 load imb.: force 49.7% Step Time Lambda 828000 16560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09510e+03 1.03700e+04 3.68579e+01 2.24779e+00 -8.69104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74030e+04 -1.78301e+04 -1.16639e+05 3.04342e+04 -8.62051e+04 Temperature Pressure (bar) Constr. rmsd 3.12572e+02 -8.36238e+01 1.91766e-04 DD step 828999 load imb.: force 45.0% Step Time Lambda 829000 16580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01255e+03 1.02433e+04 3.83812e+01 1.37223e+01 -8.66915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70745e+04 -1.77979e+04 -1.16256e+05 3.11475e+04 -8.51085e+04 Temperature Pressure (bar) Constr. rmsd 3.19897e+02 8.09893e+01 1.88381e-04 DD step 829999 load imb.: force 45.6% Step Time Lambda 830000 16600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83539e+03 1.02803e+04 4.43760e+01 2.72875e+00 -8.66021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69172e+04 -1.75553e+04 -1.15912e+05 3.12492e+04 -8.46627e+04 Temperature Pressure (bar) Constr. rmsd 3.20942e+02 -1.33161e+02 2.00575e-04 DD step 830999 load imb.: force 49.0% Step Time Lambda 831000 16620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16717e+03 1.06006e+04 3.48129e+01 4.61065e+00 -8.66324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71352e+04 -1.76226e+04 -1.15583e+05 3.11265e+04 -8.44566e+04 Temperature Pressure (bar) Constr. rmsd 3.19682e+02 -1.02221e+02 1.96214e-04 DD step 831999 load imb.: force 46.2% Step Time Lambda 832000 16640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01642e+03 1.03187e+04 3.34542e+01 4.11899e+00 -8.68705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73465e+04 -1.77516e+04 -1.16596e+05 3.09993e+04 -8.55965e+04 Temperature Pressure (bar) Constr. rmsd 3.18375e+02 5.32096e+01 1.84906e-04 DD step 832999 load imb.: force 54.4% Step Time Lambda 833000 16660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14642e+03 1.03351e+04 3.57068e+01 3.48922e+00 -8.70934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73342e+04 -1.78439e+04 -1.16751e+05 3.10051e+04 -8.57456e+04 Temperature Pressure (bar) Constr. rmsd 3.18435e+02 -5.02076e+01 1.73235e-04 DD step 833999 load imb.: force 41.4% Step Time Lambda 834000 16680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19813e+03 1.03154e+04 4.49235e+01 4.42398e+00 -8.64975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78867e+04 -1.80597e+04 -1.16881e+05 3.15598e+04 -8.53212e+04 Temperature Pressure (bar) Constr. rmsd 3.24133e+02 1.42162e+01 2.01731e-04 DD step 834999 load imb.: force 45.4% Step Time Lambda 835000 16700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10902e+03 1.02095e+04 4.04467e+01 5.05489e+00 -8.63073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68343e+04 -1.75829e+04 -1.15360e+05 3.06245e+04 -8.47359e+04 Temperature Pressure (bar) Constr. rmsd 3.14526e+02 3.58090e+01 1.82135e-04 DD step 835999 load imb.: force 49.1% Step Time Lambda 836000 16720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08455e+03 1.03698e+04 3.14495e+01 4.63281e+00 -8.65733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70663e+04 -1.78128e+04 -1.15962e+05 3.12527e+04 -8.47092e+04 Temperature Pressure (bar) Constr. rmsd 3.20979e+02 2.56994e+01 1.92715e-04 DD step 836999 load imb.: force 44.0% Step Time Lambda 837000 16740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10280e+03 1.02996e+04 5.52710e+01 7.33386e+00 -8.68762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73780e+04 -1.76638e+04 -1.16453e+05 3.09198e+04 -8.55332e+04 Temperature Pressure (bar) Constr. rmsd 3.17559e+02 5.55744e+01 1.89849e-04 DD step 837999 load imb.: force 47.2% Step Time Lambda 838000 16760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93376e+03 1.03711e+04 3.19593e+01 3.94006e+00 -8.69450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69658e+04 -1.76442e+04 -1.16214e+05 3.10581e+04 -8.51562e+04 Temperature Pressure (bar) Constr. rmsd 3.18980e+02 -1.38464e+02 2.00070e-04 DD step 838999 load imb.: force 46.3% Step Time Lambda 839000 16780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99854e+03 1.03359e+04 3.65776e+01 7.70790e+00 -8.62691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73900e+04 -1.77438e+04 -1.16024e+05 3.13806e+04 -8.46437e+04 Temperature Pressure (bar) Constr. rmsd 3.22291e+02 -7.29879e+01 1.95804e-04 DD step 839999 load imb.: force 48.5% Step Time Lambda 840000 16800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23020e+03 1.03409e+04 2.68637e+01 1.40174e+01 -8.59599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77744e+04 -1.79861e+04 -1.16108e+05 3.10213e+04 -8.50872e+04 Temperature Pressure (bar) Constr. rmsd 3.18601e+02 -3.60745e+01 2.02181e-04 DD step 840999 load imb.: force 48.8% Step Time Lambda 841000 16820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04787e+03 1.03347e+04 5.65143e+01 7.15164e+00 -8.66509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68046e+04 -1.77627e+04 -1.15772e+05 3.13559e+04 -8.44160e+04 Temperature Pressure (bar) Constr. rmsd 3.22038e+02 1.38035e+01 1.98989e-04 DD step 841999 load imb.: force 47.7% Step Time Lambda 842000 16840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15749e+03 1.05033e+04 5.24355e+01 9.52408e+00 -8.65269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75425e+04 -1.79071e+04 -1.16254e+05 3.17476e+04 -8.45061e+04 Temperature Pressure (bar) Constr. rmsd 3.26061e+02 4.89713e+01 1.85435e-04 DD step 842999 load imb.: force 45.6% Step Time Lambda 843000 16860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94243e+03 1.03881e+04 3.71276e+01 1.82959e+00 -8.65303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73626e+04 -1.76339e+04 -1.16157e+05 3.09326e+04 -8.52246e+04 Temperature Pressure (bar) Constr. rmsd 3.17691e+02 -1.24143e+01 1.92994e-04 DD step 843999 load imb.: force 47.9% Step Time Lambda 844000 16880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02304e+03 1.03966e+04 4.57360e+01 4.37482e+00 -8.72610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72932e+04 -1.78488e+04 -1.16933e+05 3.09889e+04 -8.59443e+04 Temperature Pressure (bar) Constr. rmsd 3.18268e+02 -5.66111e+01 2.00021e-04 DD step 844999 load imb.: force 47.7% Step Time Lambda 845000 16900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09485e+03 1.01406e+04 4.02907e+01 7.69395e+00 -8.63340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66542e+04 -1.75705e+04 -1.15275e+05 3.08846e+04 -8.43907e+04 Temperature Pressure (bar) Constr. rmsd 3.17197e+02 1.15818e+01 1.91015e-04 DD step 845999 load imb.: force 48.5% Step Time Lambda 846000 16920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26007e+03 1.02268e+04 5.43265e+01 6.62762e+00 -8.69128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69383e+04 -1.78568e+04 -1.16160e+05 3.12597e+04 -8.49003e+04 Temperature Pressure (bar) Constr. rmsd 3.21050e+02 3.12725e+01 1.92774e-04 DD step 846999 load imb.: force 47.1% Step Time Lambda 847000 16940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96012e+03 1.04191e+04 5.08465e+01 7.05515e+00 -8.61415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74557e+04 -1.76987e+04 -1.15859e+05 3.15367e+04 -8.43221e+04 Temperature Pressure (bar) Constr. rmsd 3.23895e+02 2.88785e+01 1.99262e-04 DD step 847999 load imb.: force 46.5% Step Time Lambda 848000 16960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35492e+03 1.03972e+04 3.87414e+01 6.91047e+00 -8.66686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76303e+04 -1.80439e+04 -1.16545e+05 3.11267e+04 -8.54183e+04 Temperature Pressure (bar) Constr. rmsd 3.19684e+02 2.88020e+01 1.95526e-04 DD step 848999 load imb.: force 42.2% Step Time Lambda 849000 16980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31059e+03 1.05304e+04 2.49193e+01 4.45420e+00 -8.63167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72062e+04 -1.78849e+04 -1.15537e+05 3.11399e+04 -8.43975e+04 Temperature Pressure (bar) Constr. rmsd 3.19819e+02 4.35403e+01 1.91833e-04 DD step 849999 load imb.: force 53.7% Step Time Lambda 850000 17000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21915e+03 1.03009e+04 3.16698e+01 5.60504e+00 -8.63421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75363e+04 -1.78505e+04 -1.16172e+05 3.17135e+04 -8.44582e+04 Temperature Pressure (bar) Constr. rmsd 3.25710e+02 1.04407e+01 2.07632e-04 DD step 850999 load imb.: force 48.8% Step Time Lambda 851000 17020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14311e+03 1.03883e+04 3.01726e+01 6.57608e+00 -8.66651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78869e+04 -1.78517e+04 -1.16836e+05 3.12999e+04 -8.55357e+04 Temperature Pressure (bar) Constr. rmsd 3.21463e+02 7.31558e+01 1.92527e-04 DD step 851999 load imb.: force 49.5% Step Time Lambda 852000 17040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00052e+03 1.04801e+04 5.81130e+01 1.89024e+00 -8.63747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76008e+04 -1.78231e+04 -1.16258e+05 3.09292e+04 -8.53287e+04 Temperature Pressure (bar) Constr. rmsd 3.17656e+02 -4.58994e+01 1.91862e-04 DD step 852999 load imb.: force 50.8% Step Time Lambda 853000 17060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09521e+03 1.03196e+04 2.32652e+01 5.68878e+00 -8.64472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65436e+04 -1.77004e+04 -1.15247e+05 3.09477e+04 -8.42997e+04 Temperature Pressure (bar) Constr. rmsd 3.17846e+02 -2.19648e+01 2.03736e-04 DD step 853999 load imb.: force 45.7% Step Time Lambda 854000 17080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28992e+03 1.02239e+04 3.32040e+01 8.45573e+00 -8.65566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78399e+04 -1.78230e+04 -1.16664e+05 3.14774e+04 -8.51867e+04 Temperature Pressure (bar) Constr. rmsd 3.23285e+02 7.51994e+01 2.02759e-04 DD step 854999 load imb.: force 46.1% Step Time Lambda 855000 17100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12809e+03 1.02506e+04 4.01265e+01 2.15440e+00 -8.65382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71504e+04 -1.78233e+04 -1.16091e+05 3.13800e+04 -8.47110e+04 Temperature Pressure (bar) Constr. rmsd 3.22286e+02 -2.12292e+01 1.92364e-04 DD step 855999 load imb.: force 50.1% Step Time Lambda 856000 17120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18830e+03 1.05826e+04 2.56494e+01 6.14728e+00 -8.68347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74084e+04 -1.79968e+04 -1.16437e+05 3.13215e+04 -8.51157e+04 Temperature Pressure (bar) Constr. rmsd 3.21685e+02 -8.81329e+01 1.84680e-04 DD step 856999 load imb.: force 49.5% Step Time Lambda 857000 17140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00440e+03 1.04372e+04 3.80260e+01 7.33029e+00 -8.65369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74325e+04 -1.78543e+04 -1.16337e+05 3.16845e+04 -8.46522e+04 Temperature Pressure (bar) Constr. rmsd 3.25413e+02 7.01392e+01 2.00707e-04 DD step 857999 load imb.: force 48.5% Step Time Lambda 858000 17160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31250e+03 1.04144e+04 4.15848e+01 3.10608e+00 -8.64188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71692e+04 -1.78477e+04 -1.15664e+05 3.10757e+04 -8.45885e+04 Temperature Pressure (bar) Constr. rmsd 3.19160e+02 -7.44726e+01 1.85354e-04 DD step 858999 load imb.: force 54.1% Step Time Lambda 859000 17180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25531e+03 1.01955e+04 3.53737e+01 4.20233e+00 -8.59980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73169e+04 -1.78390e+04 -1.15663e+05 3.08996e+04 -8.47638e+04 Temperature Pressure (bar) Constr. rmsd 3.17352e+02 -2.92951e+01 1.98576e-04 DD step 859999 load imb.: force 47.2% Step Time Lambda 860000 17200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03441e+03 1.01972e+04 3.11067e+01 2.75560e+00 -8.60058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74334e+04 -1.77200e+04 -1.15894e+05 3.08816e+04 -8.50121e+04 Temperature Pressure (bar) Constr. rmsd 3.17167e+02 -6.62811e+01 1.80787e-04 DD step 860999 load imb.: force 53.5% Step Time Lambda 861000 17220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05172e+03 1.03148e+04 5.40058e+01 3.69152e+00 -8.63542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71904e+04 -1.76149e+04 -1.15735e+05 3.11613e+04 -8.45740e+04 Temperature Pressure (bar) Constr. rmsd 3.20039e+02 1.37991e+00 1.91569e-04 DD step 861999 load imb.: force 54.9% Step Time Lambda 862000 17240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02959e+03 1.02009e+04 3.16516e+01 6.95551e+00 -8.62684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72957e+04 -1.77502e+04 -1.16045e+05 3.10724e+04 -8.49728e+04 Temperature Pressure (bar) Constr. rmsd 3.19127e+02 6.70837e+01 1.86655e-04 DD step 862999 load imb.: force 47.8% Step Time Lambda 863000 17260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15055e+03 1.03510e+04 5.45273e+01 7.82992e+00 -8.67872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73255e+04 -1.77743e+04 -1.16323e+05 3.12176e+04 -8.51055e+04 Temperature Pressure (bar) Constr. rmsd 3.20618e+02 6.12425e+01 1.96026e-04 DD step 863999 load imb.: force 49.4% Step Time Lambda 864000 17280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09678e+03 1.02430e+04 4.55626e+01 2.33733e+00 -8.63532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69697e+04 -1.77020e+04 -1.15637e+05 3.13856e+04 -8.42516e+04 Temperature Pressure (bar) Constr. rmsd 3.22343e+02 -2.50343e+01 1.85992e-04 DD step 864999 load imb.: force 47.3% Step Time Lambda 865000 17300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19177e+03 1.01335e+04 3.99945e+01 3.15923e+00 -8.72732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78588e+04 -1.80066e+04 -1.17770e+05 3.11561e+04 -8.66141e+04 Temperature Pressure (bar) Constr. rmsd 3.19985e+02 1.30852e+01 2.04351e-04 DD step 865999 load imb.: force 54.9% Step Time Lambda 866000 17320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90761e+03 1.03095e+04 4.77509e+01 3.33736e+00 -8.64560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72064e+04 -1.77647e+04 -1.16159e+05 3.14312e+04 -8.47278e+04 Temperature Pressure (bar) Constr. rmsd 3.22811e+02 1.20293e+01 2.00971e-04 DD step 866999 load imb.: force 45.6% Step Time Lambda 867000 17340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22252e+03 1.03782e+04 4.71349e+01 5.74394e+00 -8.66142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68847e+04 -1.78189e+04 -1.15664e+05 3.12946e+04 -8.43696e+04 Temperature Pressure (bar) Constr. rmsd 3.21409e+02 6.27907e+01 1.87873e-04 DD step 867999 load imb.: force 45.3% Step Time Lambda 868000 17360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80833e+03 1.03329e+04 2.89035e+01 1.76942e+00 -8.62316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71764e+04 -1.76463e+04 -1.15882e+05 3.13726e+04 -8.45098e+04 Temperature Pressure (bar) Constr. rmsd 3.22210e+02 -1.89658e+01 1.93433e-04 DD step 868999 load imb.: force 47.9% Step Time Lambda 869000 17380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25030e+03 1.03541e+04 4.80289e+01 6.86579e+00 -8.61515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74206e+04 -1.78626e+04 -1.15775e+05 3.14248e+04 -8.43506e+04 Temperature Pressure (bar) Constr. rmsd 3.22745e+02 -1.41701e+01 1.90627e-04 DD step 869999 load imb.: force 50.6% Step Time Lambda 870000 17400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37275e+03 1.02393e+04 4.59869e+01 1.04525e+01 -8.64451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72486e+04 -1.78115e+04 -1.15837e+05 3.07925e+04 -8.50442e+04 Temperature Pressure (bar) Constr. rmsd 3.16252e+02 -6.68088e+01 2.15559e-04 DD step 870999 load imb.: force 50.2% Step Time Lambda 871000 17420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07922e+03 1.03964e+04 4.08139e+01 6.12552e+00 -8.60884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73418e+04 -1.78591e+04 -1.15767e+05 3.09851e+04 -8.47816e+04 Temperature Pressure (bar) Constr. rmsd 3.18230e+02 -2.88826e+01 2.25208e-04 DD step 871999 load imb.: force 50.4% Step Time Lambda 872000 17440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14030e+03 1.04943e+04 3.35261e+01 5.84503e+00 -8.68555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73429e+04 -1.78202e+04 -1.16345e+05 3.14442e+04 -8.49005e+04 Temperature Pressure (bar) Constr. rmsd 3.22945e+02 -1.53776e+01 1.91876e-04 DD step 872999 load imb.: force 44.2% Step Time Lambda 873000 17460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13735e+03 1.02132e+04 2.38348e+01 4.77761e+00 -8.63173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73485e+04 -1.76310e+04 -1.15918e+05 3.13713e+04 -8.45462e+04 Temperature Pressure (bar) Constr. rmsd 3.22197e+02 6.92223e+00 1.90874e-04 DD step 873999 load imb.: force 46.9% Step Time Lambda 874000 17480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02725e+03 1.03900e+04 3.29026e+01 4.17084e+00 -8.66224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73042e+04 -1.77386e+04 -1.16211e+05 3.12176e+04 -8.49933e+04 Temperature Pressure (bar) Constr. rmsd 3.20617e+02 -3.74009e+01 2.04046e-04 DD step 874999 load imb.: force 45.8% Step Time Lambda 875000 17500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03482e+03 1.04427e+04 5.10388e+01 1.00322e+01 -8.66448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74931e+04 -1.78263e+04 -1.16426e+05 3.13556e+04 -8.50701e+04 Temperature Pressure (bar) Constr. rmsd 3.22034e+02 -2.42896e+01 2.02577e-04 DD step 875999 load imb.: force 47.0% Step Time Lambda 876000 17520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93119e+03 1.03928e+04 4.92734e+01 5.60856e+00 -8.65286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68207e+04 -1.76925e+04 -1.15663e+05 3.15919e+04 -8.40711e+04 Temperature Pressure (bar) Constr. rmsd 3.24462e+02 -7.02989e+01 1.98244e-04 DD step 876999 load imb.: force 45.4% Step Time Lambda 877000 17540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12085e+03 1.03822e+04 3.37249e+01 3.97822e+00 -8.68380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74346e+04 -1.78176e+04 -1.16549e+05 3.11704e+04 -8.53791e+04 Temperature Pressure (bar) Constr. rmsd 3.20132e+02 3.07892e+01 1.86509e-04 DD step 877999 load imb.: force 44.1% Step Time Lambda 878000 17560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95041e+03 1.02692e+04 2.94272e+01 3.79919e+00 -8.60871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71652e+04 -1.77409e+04 -1.15740e+05 3.12487e+04 -8.44918e+04 Temperature Pressure (bar) Constr. rmsd 3.20937e+02 4.62547e+01 2.01693e-04 DD step 878999 load imb.: force 46.9% Step Time Lambda 879000 17580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24216e+03 1.04122e+04 3.97613e+01 5.38266e+00 -8.67018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71045e+04 -1.78861e+04 -1.15993e+05 3.12559e+04 -8.47370e+04 Temperature Pressure (bar) Constr. rmsd 3.21011e+02 -6.37879e+01 1.98626e-04 DD step 879999 load imb.: force 51.4% Step Time Lambda 880000 17600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94633e+03 1.02378e+04 3.64794e+01 2.78877e+00 -8.68069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69846e+04 -1.78969e+04 -1.16465e+05 3.11290e+04 -8.53359e+04 Temperature Pressure (bar) Constr. rmsd 3.19707e+02 9.53766e+01 1.86034e-04 DD step 880999 load imb.: force 47.9% Step Time Lambda 881000 17620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08880e+03 1.04581e+04 4.45040e+01 5.21101e+00 -8.69296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69124e+04 -1.76695e+04 -1.15915e+05 3.14183e+04 -8.44966e+04 Temperature Pressure (bar) Constr. rmsd 3.22679e+02 1.79371e+01 1.97146e-04 DD step 881999 load imb.: force 43.6% Step Time Lambda 882000 17640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02787e+03 1.04486e+04 3.61510e+01 2.06764e+00 -8.67568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75734e+04 -1.78520e+04 -1.16667e+05 3.11913e+04 -8.54762e+04 Temperature Pressure (bar) Constr. rmsd 3.20347e+02 9.29868e+01 1.90789e-04 DD step 882999 load imb.: force 44.3% Step Time Lambda 883000 17660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23380e+03 1.03260e+04 2.88692e+01 5.82631e+00 -8.66317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72611e+04 -1.78478e+04 -1.16146e+05 3.12517e+04 -8.48945e+04 Temperature Pressure (bar) Constr. rmsd 3.20968e+02 2.92113e+01 1.91798e-04 DD step 883999 load imb.: force 41.0% Step Time Lambda 884000 17680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91905e+03 1.04880e+04 3.36104e+01 1.98757e+00 -8.61622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73927e+04 -1.77060e+04 -1.15818e+05 3.11972e+04 -8.46210e+04 Temperature Pressure (bar) Constr. rmsd 3.20408e+02 -5.82194e+01 2.02044e-04 DD step 884999 load imb.: force 52.7% Step Time Lambda 885000 17700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20321e+03 1.04348e+04 3.83433e+01 1.34738e+00 -8.68248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72572e+04 -1.77593e+04 -1.16164e+05 3.08331e+04 -8.53306e+04 Temperature Pressure (bar) Constr. rmsd 3.16668e+02 3.61830e+01 2.02073e-04 DD step 885999 load imb.: force 48.9% Step Time Lambda 886000 17720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09544e+03 1.02215e+04 5.53920e+01 4.15173e+00 -8.64265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73447e+04 -1.78480e+04 -1.16243e+05 3.08286e+04 -8.54140e+04 Temperature Pressure (bar) Constr. rmsd 3.16623e+02 -1.01076e+01 1.85330e-04 DD step 886999 load imb.: force 48.9% Step Time Lambda 887000 17740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10768e+03 1.05107e+04 3.68413e+01 1.06031e+00 -8.60774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75719e+04 -1.78289e+04 -1.15822e+05 3.15350e+04 -8.42869e+04 Temperature Pressure (bar) Constr. rmsd 3.23878e+02 -5.45282e+01 1.85530e-04 DD step 887999 load imb.: force 45.2% Step Time Lambda 888000 17760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12332e+03 1.02226e+04 3.67342e+01 2.72465e+00 -8.63915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69103e+04 -1.76929e+04 -1.15609e+05 3.10203e+04 -8.45890e+04 Temperature Pressure (bar) Constr. rmsd 3.18592e+02 -4.51538e+01 1.95394e-04 DD step 888999 load imb.: force 46.0% Step Time Lambda 889000 17780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11557e+03 1.00461e+04 2.21103e+01 1.64748e+00 -8.66903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75243e+04 -1.75975e+04 -1.16627e+05 3.15610e+04 -8.50657e+04 Temperature Pressure (bar) Constr. rmsd 3.24144e+02 -4.21876e+00 1.95349e-04 DD step 889999 load imb.: force 48.2% Step Time Lambda 890000 17800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09819e+03 1.03608e+04 3.40479e+01 3.01588e+00 -8.65397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71713e+04 -1.77140e+04 -1.15929e+05 3.09748e+04 -8.49543e+04 Temperature Pressure (bar) Constr. rmsd 3.18123e+02 -2.68951e+01 1.92748e-04 DD step 890999 load imb.: force 45.5% Step Time Lambda 891000 17820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09206e+03 1.02163e+04 5.16965e+01 2.65409e+00 -8.66680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73171e+04 -1.74741e+04 -1.16096e+05 3.11572e+04 -8.49391e+04 Temperature Pressure (bar) Constr. rmsd 3.19997e+02 1.44234e+02 1.93964e-04 DD step 891999 load imb.: force 45.6% Step Time Lambda 892000 17840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04124e+03 1.04273e+04 4.87244e+01 3.92256e+00 -8.68423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76198e+04 -1.77169e+04 -1.16658e+05 3.09685e+04 -8.56892e+04 Temperature Pressure (bar) Constr. rmsd 3.18059e+02 -4.86075e+01 1.93945e-04 DD step 892999 load imb.: force 47.9% Step Time Lambda 893000 17860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30945e+03 1.02706e+04 4.99578e+01 1.41775e+00 -8.62754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75151e+04 -1.78620e+04 -1.16021e+05 3.12251e+04 -8.47960e+04 Temperature Pressure (bar) Constr. rmsd 3.20695e+02 6.68955e+01 1.92992e-04 DD step 893999 load imb.: force 43.1% Step Time Lambda 894000 17880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93051e+03 1.03350e+04 4.81155e+01 6.29016e+00 -8.60205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77345e+04 -1.75708e+04 -1.16006e+05 3.05142e+04 -8.54916e+04 Temperature Pressure (bar) Constr. rmsd 3.13394e+02 8.82788e+01 1.95173e-04 DD step 894999 load imb.: force 44.0% Step Time Lambda 895000 17900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19420e+03 1.03097e+04 5.77720e+01 1.04054e+00 -8.64725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67568e+04 -1.76612e+04 -1.15328e+05 3.08365e+04 -8.44914e+04 Temperature Pressure (bar) Constr. rmsd 3.16703e+02 -6.19687e+01 1.86884e-04 DD step 895999 load imb.: force 46.4% Step Time Lambda 896000 17920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07872e+03 1.04215e+04 4.04556e+01 8.11581e+00 -8.62553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75155e+04 -1.77614e+04 -1.15983e+05 3.13216e+04 -8.46618e+04 Temperature Pressure (bar) Constr. rmsd 3.21686e+02 -1.59576e+01 1.92955e-04 DD step 896999 load imb.: force 48.6% Step Time Lambda 897000 17940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25565e+03 1.02620e+04 4.11788e+01 7.71649e+00 -8.67176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75968e+04 -1.78279e+04 -1.16576e+05 3.13855e+04 -8.51903e+04 Temperature Pressure (bar) Constr. rmsd 3.22342e+02 3.97581e+01 1.84004e-04 DD step 897999 load imb.: force 45.9% Step Time Lambda 898000 17960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32627e+03 1.04756e+04 3.87974e+01 6.04241e+00 -8.70824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73209e+04 -1.78709e+04 -1.16428e+05 3.09125e+04 -8.55150e+04 Temperature Pressure (bar) Constr. rmsd 3.17484e+02 4.18616e+01 2.05584e-04 DD step 898999 load imb.: force 43.1% Step Time Lambda 899000 17980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91466e+03 1.02809e+04 4.21762e+01 3.33591e+00 -8.61895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74529e+04 -1.76990e+04 -1.16100e+05 3.12463e+04 -8.48540e+04 Temperature Pressure (bar) Constr. rmsd 3.20912e+02 -3.97416e+01 2.09600e-04 DD step 899999 load imb.: force 49.3% Step Time Lambda 900000 18000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07967e+03 1.07158e+04 4.41220e+01 8.73879e+00 -8.57143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80761e+04 -1.79296e+04 -1.15872e+05 3.07693e+04 -8.51024e+04 Temperature Pressure (bar) Constr. rmsd 3.16014e+02 -3.23860e+01 2.00441e-04 DD step 900999 load imb.: force 47.3% Step Time Lambda 901000 18020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00853e+03 1.03873e+04 4.40967e+01 2.79353e+00 -8.65998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72938e+04 -1.77902e+04 -1.16241e+05 3.09805e+04 -8.52604e+04 Temperature Pressure (bar) Constr. rmsd 3.18183e+02 6.93972e+01 1.95211e-04 DD step 901999 load imb.: force 50.3% Step Time Lambda 902000 18040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28952e+03 1.04403e+04 4.60836e+01 2.94066e+00 -8.64882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79308e+04 -1.80738e+04 -1.16714e+05 3.13919e+04 -8.53221e+04 Temperature Pressure (bar) Constr. rmsd 3.22407e+02 2.80101e+01 2.01449e-04 DD step 902999 load imb.: force 44.4% Step Time Lambda 903000 18060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13895e+03 1.03804e+04 5.00565e+01 3.97101e+00 -8.66872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69784e+04 -1.77693e+04 -1.15862e+05 3.12885e+04 -8.45731e+04 Temperature Pressure (bar) Constr. rmsd 3.21345e+02 4.13185e+01 1.70994e-04 DD step 903999 load imb.: force 47.6% Step Time Lambda 904000 18080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31554e+03 1.02389e+04 3.93645e+01 7.03015e+00 -8.69706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69947e+04 -1.77504e+04 -1.16115e+05 3.14432e+04 -8.46717e+04 Temperature Pressure (bar) Constr. rmsd 3.22935e+02 -3.21051e+01 1.85573e-04 DD step 904999 load imb.: force 47.2% Step Time Lambda 905000 18100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18406e+03 1.01644e+04 4.10154e+01 6.86624e+00 -8.74060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66969e+04 -1.77502e+04 -1.16457e+05 3.12026e+04 -8.52542e+04 Temperature Pressure (bar) Constr. rmsd 3.20463e+02 2.45394e+01 1.96424e-04 DD step 905999 load imb.: force 46.9% Step Time Lambda 906000 18120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24092e+03 1.05244e+04 3.61256e+01 5.98756e+00 -8.68698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78342e+04 -1.79461e+04 -1.16843e+05 3.12673e+04 -8.55754e+04 Temperature Pressure (bar) Constr. rmsd 3.21128e+02 -4.75759e-01 1.94492e-04 DD step 906999 load imb.: force 51.6% Step Time Lambda 907000 18140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30400e+03 1.02914e+04 4.24632e+01 3.08077e+00 -8.63872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76347e+04 -1.79227e+04 -1.16304e+05 3.17405e+04 -8.45632e+04 Temperature Pressure (bar) Constr. rmsd 3.25988e+02 5.01725e+01 1.97453e-04 DD step 907999 load imb.: force 47.1% Step Time Lambda 908000 18160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15364e+03 1.04006e+04 4.88846e+01 3.90961e+00 -8.68344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71551e+04 -1.78579e+04 -1.16241e+05 3.11510e+04 -8.50895e+04 Temperature Pressure (bar) Constr. rmsd 3.19933e+02 8.86786e+01 1.86182e-04 DD step 908999 load imb.: force 47.7% Step Time Lambda 909000 18180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88572e+03 1.02713e+04 3.86082e+01 9.77626e-01 -8.65766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71764e+04 -1.75701e+04 -1.16126e+05 3.09892e+04 -8.51372e+04 Temperature Pressure (bar) Constr. rmsd 3.18271e+02 -1.36280e+01 1.91992e-04 DD step 909999 load imb.: force 46.7% Step Time Lambda 910000 18200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17815e+03 1.02669e+04 5.16134e+01 8.61265e+00 -8.65912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70984e+04 -1.79055e+04 -1.16090e+05 3.14093e+04 -8.46806e+04 Temperature Pressure (bar) Constr. rmsd 3.22586e+02 -6.01010e+01 1.98704e-04 DD step 910999 load imb.: force 44.9% Step Time Lambda 911000 18220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20857e+03 1.04054e+04 5.17544e+01 2.19696e+00 -8.67277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77152e+04 -1.78891e+04 -1.16664e+05 3.13231e+04 -8.53410e+04 Temperature Pressure (bar) Constr. rmsd 3.21701e+02 9.11549e+00 1.97834e-04 DD step 911999 load imb.: force 46.4% Step Time Lambda 912000 18240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20179e+03 1.05568e+04 2.08893e+01 2.40681e+00 -8.62685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77406e+04 -1.78857e+04 -1.16113e+05 3.10881e+04 -8.50248e+04 Temperature Pressure (bar) Constr. rmsd 3.19288e+02 5.69830e+01 1.90699e-04 DD step 912999 load imb.: force 47.5% Step Time Lambda 913000 18260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80749e+03 1.03434e+04 4.46831e+01 9.75092e+00 -8.61284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70293e+04 -1.77617e+04 -1.15714e+05 3.15729e+04 -8.41411e+04 Temperature Pressure (bar) Constr. rmsd 3.24267e+02 -1.22551e+01 2.07422e-04 DD step 913999 load imb.: force 42.7% Step Time Lambda 914000 18280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12789e+03 1.01581e+04 3.13744e+01 4.20532e+00 -8.68806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68020e+04 -1.75478e+04 -1.15909e+05 3.13227e+04 -8.45861e+04 Temperature Pressure (bar) Constr. rmsd 3.21697e+02 5.91946e+01 1.96148e-04 DD step 914999 load imb.: force 43.9% Step Time Lambda 915000 18300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39046e+03 1.03171e+04 3.49838e+01 6.85884e+00 -8.63951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75605e+04 -1.77129e+04 -1.15919e+05 3.12703e+04 -8.46487e+04 Temperature Pressure (bar) Constr. rmsd 3.21159e+02 3.31294e+01 1.97506e-04 DD step 915999 load imb.: force 49.7% Step Time Lambda 916000 18320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10497e+03 1.00534e+04 3.37666e+01 3.14855e+00 -8.61010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70086e+04 -1.75901e+04 -1.15505e+05 3.13880e+04 -8.41165e+04 Temperature Pressure (bar) Constr. rmsd 3.22368e+02 -1.52971e+01 1.92196e-04 DD step 916999 load imb.: force 46.7% Step Time Lambda 917000 18340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.47775e+03 1.05240e+04 4.46378e+01 7.94334e+00 -8.67582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68479e+04 -1.78399e+04 -1.15392e+05 3.12849e+04 -8.41066e+04 Temperature Pressure (bar) Constr. rmsd 3.21309e+02 -2.67793e+01 2.01067e-04 DD step 917999 load imb.: force 46.9% Step Time Lambda 918000 18360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23005e+03 1.03915e+04 3.75213e+01 3.34298e+00 -8.67845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73892e+04 -1.77782e+04 -1.16289e+05 3.14538e+04 -8.48356e+04 Temperature Pressure (bar) Constr. rmsd 3.23044e+02 1.69424e+00 1.99781e-04 DD step 918999 load imb.: force 45.9% Step Time Lambda 919000 18380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97727e+03 1.02526e+04 5.22072e+01 2.19837e+00 -8.66953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70423e+04 -1.77619e+04 -1.16215e+05 3.13915e+04 -8.48237e+04 Temperature Pressure (bar) Constr. rmsd 3.22403e+02 -5.63158e-01 1.91705e-04 DD step 919999 load imb.: force 45.6% Step Time Lambda 920000 18400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95774e+03 1.03618e+04 2.65385e+01 6.27206e+00 -8.63565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69918e+04 -1.76649e+04 -1.15661e+05 3.16668e+04 -8.39940e+04 Temperature Pressure (bar) Constr. rmsd 3.25232e+02 4.61622e+01 2.04926e-04 DD step 920999 load imb.: force 51.5% Step Time Lambda 921000 18420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20504e+03 1.04499e+04 4.28419e+01 7.68878e+00 -8.65358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78910e+04 -1.77058e+04 -1.16427e+05 3.16645e+04 -8.47626e+04 Temperature Pressure (bar) Constr. rmsd 3.25207e+02 2.97168e+01 1.92549e-04 DD step 921999 load imb.: force 45.5% Step Time Lambda 922000 18440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14612e+03 1.03550e+04 2.92570e+01 8.15821e+00 -8.67196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75860e+04 -1.78230e+04 -1.16590e+05 3.12947e+04 -8.52954e+04 Temperature Pressure (bar) Constr. rmsd 3.21410e+02 -2.68048e+01 2.06048e-04 DD step 922999 load imb.: force 47.5% Step Time Lambda 923000 18460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07579e+03 1.05456e+04 2.15126e+01 4.34434e+00 -8.70542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77883e+04 -1.77328e+04 -1.16928e+05 3.12079e+04 -8.57202e+04 Temperature Pressure (bar) Constr. rmsd 3.20518e+02 1.63290e+00 2.02580e-04 DD step 923999 load imb.: force 48.4% Step Time Lambda 924000 18480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16971e+03 1.02357e+04 5.86667e+01 1.00335e+01 -8.63388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73372e+04 -1.78052e+04 -1.16007e+05 3.13344e+04 -8.46727e+04 Temperature Pressure (bar) Constr. rmsd 3.21817e+02 -1.86288e+01 2.02706e-04 DD step 924999 load imb.: force 44.2% Step Time Lambda 925000 18500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32034e+03 1.02870e+04 3.26521e+01 5.54642e+00 -8.64299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72614e+04 -1.77930e+04 -1.15839e+05 3.08944e+04 -8.49443e+04 Temperature Pressure (bar) Constr. rmsd 3.17299e+02 8.50406e+01 1.88983e-04 DD step 925999 load imb.: force 46.1% Step Time Lambda 926000 18520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22895e+03 1.03835e+04 6.59620e+01 6.01067e+00 -8.63885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72086e+04 -1.77748e+04 -1.15687e+05 3.11057e+04 -8.45817e+04 Temperature Pressure (bar) Constr. rmsd 3.19469e+02 -3.93752e+01 2.01397e-04 DD step 926999 load imb.: force 48.3% Step Time Lambda 927000 18540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23910e+03 1.04908e+04 5.08797e+01 5.04731e+00 -8.64850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80561e+04 -1.81066e+04 -1.16862e+05 3.07659e+04 -8.60960e+04 Temperature Pressure (bar) Constr. rmsd 3.15978e+02 -7.90022e+01 1.96678e-04 DD step 927999 load imb.: force 46.8% Step Time Lambda 928000 18560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11423e+03 1.02483e+04 2.66511e+01 1.36896e+01 -8.65303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69118e+04 -1.76276e+04 -1.15667e+05 3.11989e+04 -8.44680e+04 Temperature Pressure (bar) Constr. rmsd 3.20425e+02 8.47127e-01 2.05987e-04 DD step 928999 load imb.: force 42.2% Step Time Lambda 929000 18580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13771e+03 1.00957e+04 3.92634e+01 9.45953e+00 -8.72339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67843e+04 -1.75511e+04 -1.16287e+05 3.15953e+04 -8.46919e+04 Temperature Pressure (bar) Constr. rmsd 3.24496e+02 -3.99845e+01 1.96768e-04 DD step 929999 load imb.: force 50.1% Step Time Lambda 930000 18600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06831e+03 1.03485e+04 2.48895e+01 1.48863e+00 -8.69494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71026e+04 -1.78469e+04 -1.16456e+05 3.09500e+04 -8.55057e+04 Temperature Pressure (bar) Constr. rmsd 3.17869e+02 5.00845e+01 2.01509e-04 DD step 930999 load imb.: force 44.2% Step Time Lambda 931000 18620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28183e+03 1.04286e+04 3.65604e+01 7.01553e+00 -8.68549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79748e+04 -1.80285e+04 -1.17104e+05 3.13336e+04 -8.57706e+04 Temperature Pressure (bar) Constr. rmsd 3.21809e+02 1.49306e+01 1.96131e-04 DD step 931999 load imb.: force 44.6% Step Time Lambda 932000 18640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12055e+03 1.04446e+04 4.10135e+01 6.09945e+00 -8.68109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71208e+04 -1.78229e+04 -1.16142e+05 3.06620e+04 -8.54804e+04 Temperature Pressure (bar) Constr. rmsd 3.14911e+02 3.49282e+01 2.07284e-04 DD step 932999 load imb.: force 53.8% Step Time Lambda 933000 18660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25456e+03 1.02920e+04 2.11709e+01 2.89722e+00 -8.70795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71827e+04 -1.78444e+04 -1.16536e+05 3.15523e+04 -8.49837e+04 Temperature Pressure (bar) Constr. rmsd 3.24055e+02 4.21170e+01 1.85661e-04 Writing checkpoint, step 933295 at Tue Dec 2 13:28:18 2014 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Tue Dec 2 13:37:05 2014 Host: nid00091 pid: 5844 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 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: 0.707 nm, Bond, atoms 2456 2457 multi-body bonded interactions: 1.106 nm, G96Angle, atoms 2288 2295 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm 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 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 4563 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 17 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 2393 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 6 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 2.03 nm Y 2.03 nm Z 4.06 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 virtual site constructions (-rcon) 2.028 nm atoms separated by up to 5 constraints (-rcon) 2.028 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 0.59 Y 0.59 Z 0.30 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 virtual site constructions (-rcon) 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 There are: 9329 Atoms There are: 6 VSites Charge group distribution at step 933295: 154 147 149 150 148 143 153 152 154 154 161 139 143 150 150 150 150 150 141 155 147 142 153 151 149 150 178 162 150 147 155 158 Grid: 4 x 4 x 6 cells Initial temperature: 322.116 K Started mdrun on node 0 Tue Dec 2 13:37:06 2014 Step Time Lambda 933295 18665.90000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01850e+03 1.03440e+04 4.70866e+01 4.10986e+00 -8.70289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72709e+04 -1.77298e+04 -1.16616e+05 3.13513e+04 -8.52646e+04 Temperature Pressure (bar) Constr. rmsd 3.21991e+02 1.20177e+02 0.00000e+00 DD step 933299 load imb.: force 49.0% DD step 933999 load imb.: force 48.3% Step Time Lambda 934000 18680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30816e+03 1.04516e+04 3.68062e+01 6.61420e+00 -8.70389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73209e+04 -1.79205e+04 -1.16477e+05 3.13636e+04 -8.51136e+04 Temperature Pressure (bar) Constr. rmsd 3.22117e+02 5.21096e+01 1.93371e-04 DD step 934999 load imb.: force 44.8% Step Time Lambda 935000 18700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15079e+03 1.06115e+04 3.71796e+01 2.61570e+00 -8.66548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73532e+04 -1.79179e+04 -1.16124e+05 3.13342e+04 -8.47897e+04 Temperature Pressure (bar) Constr. rmsd 3.21815e+02 -8.68354e+01 1.91605e-04 DD step 935999 load imb.: force 45.8% Step Time Lambda 936000 18720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22037e+03 1.03034e+04 4.44164e+01 9.99455e+00 -8.65462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75280e+04 -1.78171e+04 -1.16313e+05 3.07087e+04 -8.56045e+04 Temperature Pressure (bar) Constr. rmsd 3.15391e+02 -9.76336e+01 1.89096e-04 DD step 936999 load imb.: force 42.8% Step Time Lambda 937000 18740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09502e+03 1.03156e+04 3.05814e+01 2.69952e+00 -8.66722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71585e+04 -1.77528e+04 -1.16140e+05 3.11789e+04 -8.49606e+04 Temperature Pressure (bar) Constr. rmsd 3.20220e+02 1.79595e+01 1.86264e-04 DD step 937999 load imb.: force 50.3% Step Time Lambda 938000 18760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89086e+03 1.03265e+04 3.45975e+01 2.60376e+00 -8.67145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73189e+04 -1.78353e+04 -1.16614e+05 3.04183e+04 -8.61959e+04 Temperature Pressure (bar) Constr. rmsd 3.12409e+02 3.81273e+01 1.80438e-04 DD step 938999 load imb.: force 45.2% Step Time Lambda 939000 18780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95335e+03 1.03260e+04 3.97266e+01 8.04759e+00 -8.60764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70270e+04 -1.76211e+04 -1.15397e+05 3.15908e+04 -8.38066e+04 Temperature Pressure (bar) Constr. rmsd 3.24451e+02 -6.54416e+01 1.90409e-04 DD step 939999 load imb.: force 50.6% Step Time Lambda 940000 18800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09824e+03 1.03528e+04 4.67200e+01 6.91394e+00 -8.59809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73862e+04 -1.77536e+04 -1.15616e+05 3.09744e+04 -8.46416e+04 Temperature Pressure (bar) Constr. rmsd 3.18120e+02 2.27848e+01 1.94838e-04 DD step 940999 load imb.: force 44.3% Step Time Lambda 941000 18820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04991e+03 1.01879e+04 4.46328e+01 4.93195e+00 -8.65236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71292e+04 -1.77427e+04 -1.16108e+05 3.16200e+04 -8.44882e+04 Temperature Pressure (bar) Constr. rmsd 3.24750e+02 1.24477e+01 1.95371e-04 DD step 941999 load imb.: force 44.6% Step Time Lambda 942000 18840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07076e+03 1.01295e+04 3.37140e+01 3.62706e+00 -8.62676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71023e+04 -1.78067e+04 -1.15939e+05 3.13442e+04 -8.45948e+04 Temperature Pressure (bar) Constr. rmsd 3.21918e+02 -2.60905e+01 1.99758e-04 DD step 942999 load imb.: force 46.7% Step Time Lambda 943000 18860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13634e+03 1.02982e+04 4.49501e+01 2.62552e+00 -8.67156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70805e+04 -1.78904e+04 -1.16204e+05 3.12410e+04 -8.49633e+04 Temperature Pressure (bar) Constr. rmsd 3.20858e+02 -8.85707e+01 1.91097e-04 DD step 943999 load imb.: force 48.7% Step Time Lambda 944000 18880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13904e+03 1.02895e+04 3.39257e+01 7.21814e+00 -8.73057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71992e+04 -1.76937e+04 -1.16729e+05 3.15130e+04 -8.52159e+04 Temperature Pressure (bar) Constr. rmsd 3.23652e+02 8.86837e+01 2.01272e-04 DD step 944999 load imb.: force 48.4% Step Time Lambda 945000 18900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36175e+03 1.04322e+04 5.63016e+01 6.43258e+00 -8.69152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70464e+04 -1.79420e+04 -1.16047e+05 3.13282e+04 -8.47187e+04 Temperature Pressure (bar) Constr. rmsd 3.21754e+02 -1.51425e+02 1.93788e-04 DD step 945999 load imb.: force 47.0% Step Time Lambda 946000 18920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15237e+03 1.03302e+04 3.62983e+01 5.19606e+00 -8.66427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72077e+04 -1.76995e+04 -1.16026e+05 3.13823e+04 -8.46435e+04 Temperature Pressure (bar) Constr. rmsd 3.22309e+02 -4.11698e+01 1.94045e-04 DD step 946999 load imb.: force 49.0% Step Time Lambda 947000 18940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80215e+03 1.02583e+04 2.70483e+01 4.45905e+00 -8.68368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71223e+04 -1.74847e+04 -1.16352e+05 3.08451e+04 -8.55067e+04 Temperature Pressure (bar) Constr. rmsd 3.16792e+02 -2.82123e+01 1.81258e-04 DD step 947999 load imb.: force 47.5% Step Time Lambda 948000 18960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12144e+03 1.01959e+04 3.32238e+01 6.23242e+00 -8.69620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69011e+04 -1.76864e+04 -1.16193e+05 3.14189e+04 -8.47738e+04 Temperature Pressure (bar) Constr. rmsd 3.22685e+02 5.31527e+01 1.93768e-04 DD step 948999 load imb.: force 45.7% Step Time Lambda 949000 18980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15507e+03 1.02447e+04 4.50281e+01 1.40010e+00 -8.63706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76890e+04 -1.78313e+04 -1.16445e+05 3.18120e+04 -8.46326e+04 Temperature Pressure (bar) Constr. rmsd 3.26723e+02 -1.93444e+01 1.97897e-04 DD step 949999 load imb.: force 44.4% Step Time Lambda 950000 19000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11028e+03 1.02257e+04 3.06506e+01 4.71601e+00 -8.62799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74654e+04 -1.80455e+04 -1.16420e+05 3.11155e+04 -8.53040e+04 Temperature Pressure (bar) Constr. rmsd 3.19570e+02 1.24243e+00 1.95316e-04 DD step 950999 load imb.: force 49.3% Step Time Lambda 951000 19020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93631e+03 1.04367e+04 3.54868e+01 6.34712e+00 -8.61726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72903e+04 -1.77717e+04 -1.15820e+05 3.12958e+04 -8.45240e+04 Temperature Pressure (bar) Constr. rmsd 3.21421e+02 -6.00892e+01 1.95353e-04 DD step 951999 load imb.: force 48.4% Step Time Lambda 952000 19040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14029e+03 1.03517e+04 5.33287e+01 4.50265e+00 -8.57763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75017e+04 -1.77184e+04 -1.15447e+05 3.08522e+04 -8.45944e+04 Temperature Pressure (bar) Constr. rmsd 3.16865e+02 8.13661e+01 1.77009e-04 DD step 952999 load imb.: force 50.7% Step Time Lambda 953000 19060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00726e+03 1.02642e+04 3.06305e+01 3.31925e+00 -8.69946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65692e+04 -1.75780e+04 -1.15836e+05 3.09613e+04 -8.48750e+04 Temperature Pressure (bar) Constr. rmsd 3.17986e+02 1.28405e+01 1.98687e-04 DD step 953999 load imb.: force 44.9% Step Time Lambda 954000 19080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24243e+03 1.03542e+04 3.56169e+01 2.91584e+00 -8.67531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67226e+04 -1.77905e+04 -1.15631e+05 3.15405e+04 -8.40906e+04 Temperature Pressure (bar) Constr. rmsd 3.23934e+02 -4.90710e+01 2.16350e-04 DD step 954999 load imb.: force 48.3% Step Time Lambda 955000 19100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41041e+03 1.02122e+04 3.20617e+01 1.49955e+00 -8.64831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68055e+04 -1.79398e+04 -1.15572e+05 3.12464e+04 -8.43258e+04 Temperature Pressure (bar) Constr. rmsd 3.20914e+02 2.91219e+01 1.99266e-04 DD step 955999 load imb.: force 47.0% Step Time Lambda 956000 19120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06778e+03 1.02541e+04 5.35760e+01 6.48148e+00 -8.62691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75468e+04 -1.76431e+04 -1.16077e+05 3.09443e+04 -8.51327e+04 Temperature Pressure (bar) Constr. rmsd 3.17810e+02 3.79418e+01 1.90125e-04 DD step 956999 load imb.: force 43.9% Step Time Lambda 957000 19140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92490e+03 1.04359e+04 3.52456e+01 8.93669e+00 -8.67571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77356e+04 -1.78187e+04 -1.16906e+05 3.13233e+04 -8.55831e+04 Temperature Pressure (bar) Constr. rmsd 3.21704e+02 1.77117e+01 1.96346e-04 DD step 957999 load imb.: force 45.1% Step Time Lambda 958000 19160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97991e+03 1.05408e+04 3.03745e+01 2.52167e+00 -8.62516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79212e+04 -1.79318e+04 -1.16551e+05 3.09552e+04 -8.55957e+04 Temperature Pressure (bar) Constr. rmsd 3.17923e+02 5.78799e+01 2.02348e-04 DD step 958999 load imb.: force 45.9% Step Time Lambda 959000 19180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07177e+03 1.05700e+04 2.63511e+01 7.64733e+00 -8.70695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78273e+04 -1.79328e+04 -1.17154e+05 3.15076e+04 -8.56463e+04 Temperature Pressure (bar) Constr. rmsd 3.23596e+02 -9.47704e+01 2.10397e-04 DD step 959999 load imb.: force 49.6% Step Time Lambda 960000 19200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34752e+03 1.02877e+04 3.40112e+01 5.36758e+00 -8.63825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76052e+04 -1.78387e+04 -1.16152e+05 3.13687e+04 -8.47832e+04 Temperature Pressure (bar) Constr. rmsd 3.22169e+02 -1.03175e+01 2.04475e-04 DD step 960999 load imb.: force 47.7% Step Time Lambda 961000 19220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36490e+03 1.05046e+04 3.83391e+01 4.47338e+00 -8.65248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76097e+04 -1.79418e+04 -1.16164e+05 3.11190e+04 -8.50449e+04 Temperature Pressure (bar) Constr. rmsd 3.19605e+02 -1.28260e+01 1.94140e-04 DD step 961999 load imb.: force 48.9% Step Time Lambda 962000 19240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26232e+03 1.04065e+04 5.90388e+01 3.53432e+00 -8.67323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71645e+04 -1.79412e+04 -1.16107e+05 3.13153e+04 -8.47913e+04 Temperature Pressure (bar) Constr. rmsd 3.21621e+02 -8.21824e-01 1.90272e-04 DD step 962999 load imb.: force 46.2% Step Time Lambda 963000 19260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27862e+03 1.04690e+04 2.99776e+01 3.26120e+00 -8.59110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73326e+04 -1.78239e+04 -1.15287e+05 3.12377e+04 -8.40488e+04 Temperature Pressure (bar) Constr. rmsd 3.20824e+02 -9.14285e+01 2.01068e-04 DD step 963999 load imb.: force 51.7% Step Time Lambda 964000 19280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36890e+03 1.02420e+04 3.01724e+01 6.28083e+00 -8.67621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75575e+04 -1.79176e+04 -1.16590e+05 3.10720e+04 -8.55179e+04 Temperature Pressure (bar) Constr. rmsd 3.19122e+02 4.20216e+01 1.83197e-04 DD step 964999 load imb.: force 48.0% Step Time Lambda 965000 19300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03973e+03 1.03045e+04 3.10480e+01 6.85505e+00 -8.68186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66482e+04 -1.76822e+04 -1.15767e+05 3.10660e+04 -8.47008e+04 Temperature Pressure (bar) Constr. rmsd 3.19060e+02 -3.42808e+01 1.93678e-04 DD step 965999 load imb.: force 47.5% Step Time Lambda 966000 19320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17087e+03 1.02924e+04 4.30831e+01 3.76837e+00 -8.64622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70662e+04 -1.77098e+04 -1.15728e+05 3.17947e+04 -8.39332e+04 Temperature Pressure (bar) Constr. rmsd 3.26545e+02 5.87164e+01 2.04028e-04 DD step 966999 load imb.: force 43.4% Step Time Lambda 967000 19340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90022e+03 1.03247e+04 4.54482e+01 3.94827e+00 -8.64639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69353e+04 -1.77529e+04 -1.15878e+05 3.12497e+04 -8.46281e+04 Temperature Pressure (bar) Constr. rmsd 3.20947e+02 5.59799e+01 1.92897e-04 DD step 967999 load imb.: force 52.4% Step Time Lambda 968000 19360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99182e+03 1.02447e+04 3.69728e+01 6.24075e+00 -8.66440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70672e+04 -1.78112e+04 -1.16243e+05 3.12351e+04 -8.50076e+04 Temperature Pressure (bar) Constr. rmsd 3.20798e+02 1.06188e+02 1.87218e-04 DD step 968999 load imb.: force 48.6% Step Time Lambda 969000 19380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11162e+03 1.04863e+04 4.49384e+01 6.53443e+00 -8.70739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71589e+04 -1.78224e+04 -1.16406e+05 3.16787e+04 -8.47271e+04 Temperature Pressure (bar) Constr. rmsd 3.25354e+02 4.69637e+01 1.88908e-04 DD step 969999 load imb.: force 52.4% Step Time Lambda 970000 19400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20197e+03 1.04922e+04 3.19749e+01 4.48599e+00 -8.65928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78681e+04 -1.79271e+04 -1.16657e+05 3.10972e+04 -8.55602e+04 Temperature Pressure (bar) Constr. rmsd 3.19381e+02 8.90357e-01 1.92548e-04 DD step 970999 load imb.: force 47.1% Step Time Lambda 971000 19420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99168e+03 1.04138e+04 3.90940e+01 3.70912e+00 -8.63383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71332e+04 -1.76840e+04 -1.15707e+05 3.14613e+04 -8.42459e+04 Temperature Pressure (bar) Constr. rmsd 3.23120e+02 -1.85699e+01 2.15321e-04 DD step 971999 load imb.: force 49.7% Step Time Lambda 972000 19440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29809e+03 1.02519e+04 5.40507e+01 9.19510e+00 -8.61987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71940e+04 -1.78805e+04 -1.15660e+05 3.13635e+04 -8.42964e+04 Temperature Pressure (bar) Constr. rmsd 3.22116e+02 8.01415e+01 1.93594e-04 DD step 972999 load imb.: force 43.1% Step Time Lambda 973000 19460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17517e+03 1.04507e+04 3.23614e+01 2.69777e+00 -8.62269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75742e+04 -1.77710e+04 -1.15911e+05 3.08221e+04 -8.50890e+04 Temperature Pressure (bar) Constr. rmsd 3.16555e+02 1.02950e+02 2.04476e-04 DD step 973999 load imb.: force 47.6% Step Time Lambda 974000 19480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11292e+03 1.05969e+04 4.04332e+01 6.43562e+00 -8.57878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71082e+04 -1.79208e+04 -1.15060e+05 3.13210e+04 -8.37392e+04 Temperature Pressure (bar) Constr. rmsd 3.21679e+02 1.50007e+01 1.95458e-04 DD step 974999 load imb.: force 46.0% Step Time Lambda 975000 19500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25546e+03 1.03364e+04 3.56044e+01 1.14281e+00 -8.64856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73282e+04 -1.78106e+04 -1.15996e+05 3.14425e+04 -8.45532e+04 Temperature Pressure (bar) Constr. rmsd 3.22928e+02 -2.74943e+01 1.95801e-04 DD step 975999 load imb.: force 46.3% Step Time Lambda 976000 19520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83840e+03 1.04780e+04 4.38410e+01 1.05760e+00 -8.62598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74104e+04 -1.75986e+04 -1.15908e+05 3.11342e+04 -8.47734e+04 Temperature Pressure (bar) Constr. rmsd 3.19761e+02 1.23573e+01 1.95346e-04 DD step 976999 load imb.: force 44.4% Step Time Lambda 977000 19540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90257e+03 1.03621e+04 2.96375e+01 7.49796e+00 -8.65505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71419e+04 -1.76078e+04 -1.15998e+05 3.15225e+04 -8.44759e+04 Temperature Pressure (bar) Constr. rmsd 3.23749e+02 1.02285e+02 1.96683e-04 DD step 977999 load imb.: force 45.8% Step Time Lambda 978000 19560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01648e+03 1.02543e+04 3.50182e+01 1.90908e+00 -8.67662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70939e+04 -1.77657e+04 -1.16318e+05 3.10281e+04 -8.52900e+04 Temperature Pressure (bar) Constr. rmsd 3.18671e+02 -5.42622e+01 1.91215e-04 DD step 978999 load imb.: force 44.6% Step Time Lambda 979000 19580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08099e+03 1.04280e+04 4.37813e+01 1.08029e+01 -8.69393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70545e+04 -1.77593e+04 -1.16189e+05 3.11681e+04 -8.50214e+04 Temperature Pressure (bar) Constr. rmsd 3.20109e+02 -1.65797e+01 1.88687e-04 DD step 979999 load imb.: force 44.5% Step Time Lambda 980000 19600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18065e+03 1.02733e+04 2.98432e+01 7.45844e+00 -8.71247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69106e+04 -1.77797e+04 -1.16324e+05 3.09255e+04 -8.53983e+04 Temperature Pressure (bar) Constr. rmsd 3.17617e+02 1.19105e+01 1.85744e-04 DD step 980999 load imb.: force 45.7% Step Time Lambda 981000 19620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09559e+03 1.03426e+04 3.46095e+01 6.97508e+00 -8.67282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73346e+04 -1.79564e+04 -1.16539e+05 3.06275e+04 -8.59119e+04 Temperature Pressure (bar) Constr. rmsd 3.14557e+02 -7.45900e+01 1.87284e-04 DD step 981999 load imb.: force 46.2% Step Time Lambda 982000 19640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18966e+03 1.02437e+04 6.46642e+01 4.26491e+00 -8.64314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78421e+04 -1.76563e+04 -1.16427e+05 3.11165e+04 -8.53110e+04 Temperature Pressure (bar) Constr. rmsd 3.19579e+02 8.35389e+01 2.00381e-04 DD step 982999 load imb.: force 49.6% Step Time Lambda 983000 19660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81603e+03 1.02276e+04 4.36065e+01 2.73482e+00 -8.68231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71408e+04 -1.76322e+04 -1.16506e+05 3.10335e+04 -8.54726e+04 Temperature Pressure (bar) Constr. rmsd 3.18727e+02 -1.37363e+01 1.95665e-04 DD step 983999 load imb.: force 48.7% Step Time Lambda 984000 19680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12596e+03 1.04262e+04 6.48651e+01 3.32668e+00 -8.71407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75415e+04 -1.79116e+04 -1.16973e+05 3.08006e+04 -8.61729e+04 Temperature Pressure (bar) Constr. rmsd 3.16334e+02 9.89139e+01 1.89781e-04 DD step 984999 load imb.: force 44.3% Step Time Lambda 985000 19700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27886e+03 1.03306e+04 5.53546e+01 3.51362e+00 -8.65142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71669e+04 -1.77315e+04 -1.15744e+05 3.11508e+04 -8.45934e+04 Temperature Pressure (bar) Constr. rmsd 3.19932e+02 -7.59442e+01 1.95565e-04 DD step 985999 load imb.: force 47.9% Step Time Lambda 986000 19720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09851e+03 1.03516e+04 3.38647e+01 5.05562e+00 -8.67482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73088e+04 -1.78526e+04 -1.16421e+05 3.15595e+04 -8.48611e+04 Temperature Pressure (bar) Constr. rmsd 3.24129e+02 -7.85259e+01 1.89896e-04 DD step 986999 load imb.: force 48.8% Step Time Lambda 987000 19740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98581e+03 1.03556e+04 3.91992e+01 6.49148e+00 -8.69527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76587e+04 -1.78814e+04 -1.17106e+05 3.08093e+04 -8.62964e+04 Temperature Pressure (bar) Constr. rmsd 3.16424e+02 -4.79601e+01 1.90875e-04 DD step 987999 load imb.: force 43.5% Step Time Lambda 988000 19760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03485e+03 1.01521e+04 3.62418e+01 2.23804e+00 -8.68059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65587e+04 -1.77521e+04 -1.15891e+05 3.16624e+04 -8.42289e+04 Temperature Pressure (bar) Constr. rmsd 3.25186e+02 3.76527e+01 1.92965e-04 DD step 988999 load imb.: force 47.5% Step Time Lambda 989000 19780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36215e+03 1.05136e+04 5.88329e+01 3.32561e+00 -8.68823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73953e+04 -1.80674e+04 -1.16407e+05 3.12916e+04 -8.51155e+04 Temperature Pressure (bar) Constr. rmsd 3.21378e+02 -9.32343e+01 1.97499e-04 DD step 989999 load imb.: force 48.7% Step Time Lambda 990000 19800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34256e+03 1.02865e+04 4.08311e+01 5.03919e+00 -8.62234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72674e+04 -1.77265e+04 -1.15542e+05 3.11862e+04 -8.43561e+04 Temperature Pressure (bar) Constr. rmsd 3.20295e+02 1.39838e+01 1.92107e-04 DD step 990999 load imb.: force 49.5% Step Time Lambda 991000 19820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25419e+03 1.03833e+04 5.24197e+01 1.25970e+00 -8.66002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72498e+04 -1.78785e+04 -1.16037e+05 3.08786e+04 -8.51587e+04 Temperature Pressure (bar) Constr. rmsd 3.17135e+02 1.70633e+01 2.02109e-04 DD step 991999 load imb.: force 45.7% Step Time Lambda 992000 19840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10574e+03 1.02184e+04 5.39831e+01 4.38459e+00 -8.66465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71272e+04 -1.77156e+04 -1.16107e+05 3.14025e+04 -8.47042e+04 Temperature Pressure (bar) Constr. rmsd 3.22517e+02 5.68325e+00 1.86491e-04 DD step 992999 load imb.: force 45.4% Step Time Lambda 993000 19860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14429e+03 1.04670e+04 4.30711e+01 5.34356e+00 -8.64198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73299e+04 -1.76879e+04 -1.15778e+05 3.12667e+04 -8.45112e+04 Temperature Pressure (bar) Constr. rmsd 3.21122e+02 -1.16130e+02 1.94687e-04 DD step 993999 load imb.: force 47.0% Step Time Lambda 994000 19880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33003e+03 1.04402e+04 2.17660e+01 1.09360e+01 -8.62542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71711e+04 -1.78011e+04 -1.15423e+05 3.09224e+04 -8.45011e+04 Temperature Pressure (bar) Constr. rmsd 3.17585e+02 -1.71239e+01 1.87480e-04 DD step 994999 load imb.: force 47.4% Step Time Lambda 995000 19900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21363e+03 1.04109e+04 5.32833e+01 9.55047e+00 -8.60035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75719e+04 -1.79695e+04 -1.15858e+05 3.13299e+04 -8.45276e+04 Temperature Pressure (bar) Constr. rmsd 3.21771e+02 3.34589e+00 2.05793e-04 DD step 995999 load imb.: force 48.7% Step Time Lambda 996000 19920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14714e+03 1.05054e+04 3.18980e+01 1.67207e+00 -8.64356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73213e+04 -1.78200e+04 -1.15891e+05 3.11594e+04 -8.47315e+04 Temperature Pressure (bar) Constr. rmsd 3.20019e+02 -2.41511e+01 2.02355e-04 DD step 996999 load imb.: force 45.0% Step Time Lambda 997000 19940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14895e+03 1.06353e+04 2.92306e+01 7.09633e-01 -8.67780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73311e+04 -1.78289e+04 -1.16124e+05 3.11961e+04 -8.49277e+04 Temperature Pressure (bar) Constr. rmsd 3.20397e+02 -4.03976e+01 1.94339e-04 DD step 997999 load imb.: force 46.6% Step Time Lambda 998000 19960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80850e+03 1.02769e+04 5.08958e+01 4.81725e+00 -8.63528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72727e+04 -1.75840e+04 -1.16068e+05 3.06870e+04 -8.53813e+04 Temperature Pressure (bar) Constr. rmsd 3.15168e+02 4.42120e+01 1.97626e-04 DD step 998999 load imb.: force 46.3% Step Time Lambda 999000 19980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98811e+03 1.01681e+04 4.96285e+01 1.08805e+01 -8.65073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68052e+04 -1.75918e+04 -1.15688e+05 3.09544e+04 -8.47333e+04 Temperature Pressure (bar) Constr. rmsd 3.17914e+02 -1.01005e+01 1.95328e-04 DD step 999999 load imb.: force 48.5% Step Time Lambda 1000000 20000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08684e+03 1.03329e+04 3.29649e+01 5.42939e+00 -8.64932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76059e+04 -1.78323e+04 -1.16473e+05 3.09592e+04 -8.55140e+04 Temperature Pressure (bar) Constr. rmsd 3.17964e+02 4.24903e+01 1.79507e-04 DD step 1000999 load imb.: force 48.2% Step Time Lambda 1001000 20020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85415e+03 1.04559e+04 4.41184e+01 5.03835e+00 -8.60569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71314e+04 -1.76230e+04 -1.15452e+05 3.11573e+04 -8.42949e+04 Temperature Pressure (bar) Constr. rmsd 3.19999e+02 -7.63544e+01 1.97583e-04 DD step 1001999 load imb.: force 44.6% Step Time Lambda 1002000 20040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83541e+03 1.04892e+04 5.12249e+01 5.20565e-01 -8.68591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73253e+04 -1.76508e+04 -1.16459e+05 3.12179e+04 -8.52409e+04 Temperature Pressure (bar) Constr. rmsd 3.20620e+02 -8.09100e-01 1.94164e-04 DD step 1002999 load imb.: force 45.7% Step Time Lambda 1003000 20060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21733e+03 1.04179e+04 5.27748e+01 5.06877e+00 -8.67029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77626e+04 -1.78767e+04 -1.16649e+05 3.07944e+04 -8.58548e+04 Temperature Pressure (bar) Constr. rmsd 3.16271e+02 -5.49431e+00 1.89904e-04 DD step 1003999 load imb.: force 42.6% Step Time Lambda 1004000 20080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00957e+03 1.05296e+04 5.51828e+01 1.04106e+01 -8.69756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76223e+04 -1.78991e+04 -1.16892e+05 3.11375e+04 -8.57547e+04 Temperature Pressure (bar) Constr. rmsd 3.19795e+02 -1.54494e+01 1.89984e-04 DD step 1004999 load imb.: force 53.6% Step Time Lambda 1005000 20100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24812e+03 1.04645e+04 5.49887e+01 3.34811e+00 -8.64045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74228e+04 -1.79172e+04 -1.15974e+05 3.12662e+04 -8.47073e+04 Temperature Pressure (bar) Constr. rmsd 3.21117e+02 -3.92756e+01 1.96213e-04 DD step 1005999 load imb.: force 44.4% Step Time Lambda 1006000 20120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05291e+03 1.02391e+04 3.13408e+01 4.14150e+00 -8.65223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75027e+04 -1.77527e+04 -1.16450e+05 3.14014e+04 -8.50489e+04 Temperature Pressure (bar) Constr. rmsd 3.22505e+02 -1.14752e+01 2.10241e-04 DD step 1006999 load imb.: force 48.6% Step Time Lambda 1007000 20140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99506e+03 1.00465e+04 3.96197e+01 5.46676e+00 -8.66637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73435e+04 -1.77646e+04 -1.16685e+05 3.14227e+04 -8.52624e+04 Temperature Pressure (bar) Constr. rmsd 3.22724e+02 1.41044e+01 2.11896e-04 DD step 1007999 load imb.: force 46.6% Step Time Lambda 1008000 20160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35431e+03 1.02568e+04 2.99330e+01 5.06970e+00 -8.61612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70757e+04 -1.79212e+04 -1.15512e+05 3.10472e+04 -8.44648e+04 Temperature Pressure (bar) Constr. rmsd 3.18867e+02 9.30369e+00 1.93824e-04 DD step 1008999 load imb.: force 43.9% Step Time Lambda 1009000 20180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20090e+03 1.01385e+04 6.59663e+01 2.97153e+00 -8.65023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72433e+04 -1.77791e+04 -1.16116e+05 3.09429e+04 -8.51735e+04 Temperature Pressure (bar) Constr. rmsd 3.17796e+02 9.99876e+01 1.90388e-04 DD step 1009999 load imb.: force 46.7% Step Time Lambda 1010000 20200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99368e+03 1.01807e+04 1.78527e+01 1.25897e+01 -8.60994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69618e+04 -1.77309e+04 -1.15587e+05 3.13680e+04 -8.42192e+04 Temperature Pressure (bar) Constr. rmsd 3.22163e+02 -5.25349e+01 2.02559e-04 DD step 1010999 load imb.: force 44.3% Step Time Lambda 1011000 20220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36299e+03 1.03525e+04 5.88378e+01 2.82721e+00 -8.60196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73587e+04 -1.80457e+04 -1.15647e+05 3.13546e+04 -8.42923e+04 Temperature Pressure (bar) Constr. rmsd 3.22024e+02 -5.26543e+01 2.04138e-04 DD step 1011999 load imb.: force 46.0% Step Time Lambda 1012000 20240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04798e+03 1.04130e+04 4.35816e+01 8.22238e+00 -8.58916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75692e+04 -1.78526e+04 -1.15801e+05 3.15302e+04 -8.42704e+04 Temperature Pressure (bar) Constr. rmsd 3.23828e+02 -2.20141e+01 2.01833e-04 DD step 1012999 load imb.: force 50.7% Step Time Lambda 1013000 20260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14680e+03 1.04350e+04 4.34703e+01 6.35299e+00 -8.70941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76550e+04 -1.77176e+04 -1.16835e+05 3.06748e+04 -8.61602e+04 Temperature Pressure (bar) Constr. rmsd 3.15043e+02 2.52830e+01 1.97256e-04 DD step 1013999 load imb.: force 46.7% Step Time Lambda 1014000 20280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31687e+03 1.03796e+04 2.54901e+01 3.89982e+00 -8.69796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74849e+04 -1.79659e+04 -1.16705e+05 3.11613e+04 -8.55432e+04 Temperature Pressure (bar) Constr. rmsd 3.20040e+02 -1.00640e+01 2.09853e-04 DD step 1014999 load imb.: force 42.5% Step Time Lambda 1015000 20300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91132e+03 1.01005e+04 5.02174e+01 1.90968e+00 -8.64904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.63043e+04 -1.75042e+04 -1.15235e+05 3.07326e+04 -8.45024e+04 Temperature Pressure (bar) Constr. rmsd 3.15636e+02 -9.15646e+01 1.79508e-04 DD step 1015999 load imb.: force 55.1% Step Time Lambda 1016000 20320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35420e+03 1.03985e+04 3.91392e+01 1.25042e+01 -8.63822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79732e+04 -1.79744e+04 -1.16525e+05 3.12064e+04 -8.53189e+04 Temperature Pressure (bar) Constr. rmsd 3.20503e+02 -4.55308e+01 1.95767e-04 DD step 1016999 load imb.: force 45.5% Step Time Lambda 1017000 20340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18162e+03 1.03430e+04 3.09945e+01 2.34255e+00 -8.67182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67726e+04 -1.78191e+04 -1.15752e+05 3.11937e+04 -8.45583e+04 Temperature Pressure (bar) Constr. rmsd 3.20372e+02 -1.04422e+02 1.98367e-04 DD step 1017999 load imb.: force 49.9% Step Time Lambda 1018000 20360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18972e+03 1.05920e+04 5.10349e+01 2.49356e+00 -8.64865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77230e+04 -1.78513e+04 -1.16226e+05 3.13678e+04 -8.48578e+04 Temperature Pressure (bar) Constr. rmsd 3.22161e+02 -6.86346e+01 1.99172e-04 DD step 1018999 load imb.: force 46.6% Step Time Lambda 1019000 20380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18814e+03 1.03234e+04 4.07116e+01 6.28843e+00 -8.62937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78233e+04 -1.78580e+04 -1.16417e+05 3.09166e+04 -8.54999e+04 Temperature Pressure (bar) Constr. rmsd 3.17527e+02 1.03168e+02 1.94947e-04 DD step 1019999 load imb.: force 47.4% Step Time Lambda 1020000 20400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09378e+03 1.01842e+04 3.37807e+01 3.35891e+00 -8.59006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71738e+04 -1.77331e+04 -1.15492e+05 3.11062e+04 -8.43862e+04 Temperature Pressure (bar) Constr. rmsd 3.19473e+02 -1.93498e+01 1.96941e-04 DD step 1020999 load imb.: force 50.5% Step Time Lambda 1021000 20420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97576e+03 1.02727e+04 5.53128e+01 2.39897e+00 -8.68844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77526e+04 -1.77256e+04 -1.17056e+05 3.10091e+04 -8.60473e+04 Temperature Pressure (bar) Constr. rmsd 3.18476e+02 1.06206e+02 1.86638e-04 DD step 1021999 load imb.: force 47.5% Step Time Lambda 1022000 20440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98167e+03 1.02561e+04 3.24522e+01 3.47242e+00 -8.69967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70347e+04 -1.76881e+04 -1.16446e+05 3.08477e+04 -8.55981e+04 Temperature Pressure (bar) Constr. rmsd 3.16819e+02 -6.85731e+00 1.99771e-04 DD step 1022999 load imb.: force 49.0% Step Time Lambda 1023000 20460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33745e+03 1.03596e+04 5.09323e+01 5.57827e+00 -8.62273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74427e+04 -1.77946e+04 -1.15711e+05 3.15841e+04 -8.41269e+04 Temperature Pressure (bar) Constr. rmsd 3.24382e+02 1.04313e+01 2.13308e-04 DD step 1023999 load imb.: force 45.9% Step Time Lambda 1024000 20480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96098e+03 1.04879e+04 4.00179e+01 7.48916e-01 -8.62787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70525e+04 -1.77906e+04 -1.15632e+05 3.09158e+04 -8.47164e+04 Temperature Pressure (bar) Constr. rmsd 3.17518e+02 9.12875e+01 1.91755e-04 DD step 1024999 load imb.: force 46.7% Step Time Lambda 1025000 20500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03493e+03 1.03849e+04 3.71958e+01 4.21143e+00 -8.64319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71726e+04 -1.77288e+04 -1.15872e+05 3.12662e+04 -8.46059e+04 Temperature Pressure (bar) Constr. rmsd 3.21117e+02 -2.96188e+01 2.07165e-04 DD step 1025999 load imb.: force 45.8% Step Time Lambda 1026000 20520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04918e+03 1.05825e+04 5.02113e+01 5.44767e+00 -8.64241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79886e+04 -1.80159e+04 -1.16741e+05 3.19527e+04 -8.47885e+04 Temperature Pressure (bar) Constr. rmsd 3.28167e+02 6.51330e+00 1.95341e-04 DD step 1026999 load imb.: force 46.6% Step Time Lambda 1027000 20540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26083e+03 1.02898e+04 3.70522e+01 2.50084e+00 -8.62518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77657e+04 -1.79316e+04 -1.16359e+05 3.12364e+04 -8.51225e+04 Temperature Pressure (bar) Constr. rmsd 3.20811e+02 2.74835e+01 1.96212e-04 DD step 1027999 load imb.: force 45.6% Step Time Lambda 1028000 20560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35911e+03 1.02008e+04 6.15169e+01 3.38691e+00 -8.60494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74674e+04 -1.78801e+04 -1.15772e+05 3.14969e+04 -8.42752e+04 Temperature Pressure (bar) Constr. rmsd 3.23486e+02 4.64983e+01 1.99794e-04 DD step 1028999 load imb.: force 46.6% Step Time Lambda 1029000 20580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22093e+03 1.02494e+04 1.71321e+01 5.33646e+00 -8.64038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75115e+04 -1.79141e+04 -1.16337e+05 3.06683e+04 -8.56684e+04 Temperature Pressure (bar) Constr. rmsd 3.14976e+02 -7.56376e+01 1.97741e-04 DD step 1029999 load imb.: force 41.4% Step Time Lambda 1030000 20600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94114e+03 1.02004e+04 4.02034e+01 4.90951e+00 -8.72257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69869e+04 -1.77505e+04 -1.16776e+05 3.09171e+04 -8.58594e+04 Temperature Pressure (bar) Constr. rmsd 3.17531e+02 1.85511e+01 1.88255e-04 DD step 1030999 load imb.: force 46.6% Step Time Lambda 1031000 20620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19728e+03 1.03588e+04 3.31325e+01 5.65476e+00 -8.67803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71481e+04 -1.78574e+04 -1.16191e+05 3.09908e+04 -8.52002e+04 Temperature Pressure (bar) Constr. rmsd 3.18288e+02 1.12231e+02 1.83398e-04 DD step 1031999 load imb.: force 49.1% Step Time Lambda 1032000 20640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06003e+03 1.03940e+04 4.01334e+01 4.70532e+00 -8.65587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73181e+04 -1.77393e+04 -1.16117e+05 3.16864e+04 -8.44308e+04 Temperature Pressure (bar) Constr. rmsd 3.25432e+02 7.45244e+00 2.02916e-04 DD step 1032999 load imb.: force 45.5% Step Time Lambda 1033000 20660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14450e+03 1.02977e+04 3.41774e+01 6.98526e+00 -8.66506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73650e+04 -1.77609e+04 -1.16293e+05 3.13917e+04 -8.49015e+04 Temperature Pressure (bar) Constr. rmsd 3.22406e+02 2.14681e+01 1.91297e-04 DD step 1033999 load imb.: force 48.1% Step Time Lambda 1034000 20680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14368e+03 1.04273e+04 4.83557e+01 1.11913e+01 -8.61521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79174e+04 -1.79752e+04 -1.16414e+05 3.11583e+04 -8.52559e+04 Temperature Pressure (bar) Constr. rmsd 3.20008e+02 4.89423e+00 2.11161e-04 DD step 1034999 load imb.: force 44.3% Step Time Lambda 1035000 20700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07342e+03 1.03892e+04 2.58142e+01 5.55148e+00 -8.66659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68393e+04 -1.77245e+04 -1.15736e+05 3.09708e+04 -8.47649e+04 Temperature Pressure (bar) Constr. rmsd 3.18083e+02 -4.99160e+01 1.94155e-04 DD step 1035999 load imb.: force 43.7% Step Time Lambda 1036000 20720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24596e+03 1.04537e+04 2.52915e+01 3.86774e+00 -8.65875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74187e+04 -1.78208e+04 -1.16098e+05 3.12031e+04 -8.48951e+04 Temperature Pressure (bar) Constr. rmsd 3.20469e+02 1.81064e+01 1.86123e-04 DD step 1036999 load imb.: force 44.0% Step Time Lambda 1037000 20740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12662e+03 1.02369e+04 2.28500e+01 2.59528e+00 -8.67202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71883e+04 -1.77659e+04 -1.16285e+05 3.11676e+04 -8.51178e+04 Temperature Pressure (bar) Constr. rmsd 3.20104e+02 7.34885e+00 2.01381e-04 DD step 1037999 load imb.: force 44.9% Step Time Lambda 1038000 20760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03490e+03 1.02538e+04 4.07865e+01 5.85579e+00 -8.62456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69384e+04 -1.76801e+04 -1.15529e+05 3.07221e+04 -8.48066e+04 Temperature Pressure (bar) Constr. rmsd 3.15528e+02 -1.30608e+01 1.87208e-04 DD step 1038999 load imb.: force 47.7% Step Time Lambda 1039000 20780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97417e+03 1.03556e+04 5.43401e+01 2.38278e+00 -8.65326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76169e+04 -1.77311e+04 -1.16494e+05 3.09288e+04 -8.55652e+04 Temperature Pressure (bar) Constr. rmsd 3.17652e+02 6.69103e+01 1.90339e-04 DD step 1039999 load imb.: force 43.6% Step Time Lambda 1040000 20800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19701e+03 1.02539e+04 4.95961e+01 4.39905e+00 -8.67357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72438e+04 -1.76481e+04 -1.16123e+05 3.12507e+04 -8.48721e+04 Temperature Pressure (bar) Constr. rmsd 3.20958e+02 5.26750e+01 1.97044e-04 DD step 1040999 load imb.: force 42.6% Step Time Lambda 1041000 20820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93043e+03 1.04139e+04 2.70406e+01 4.23635e+00 -8.66768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71254e+04 -1.77263e+04 -1.16153e+05 3.05796e+04 -8.55732e+04 Temperature Pressure (bar) Constr. rmsd 3.14065e+02 2.63482e+01 1.79453e-04 DD step 1041999 load imb.: force 45.9% Step Time Lambda 1042000 20840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98258e+03 1.04654e+04 3.90039e+01 5.59217e+00 -8.63495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76837e+04 -1.77031e+04 -1.16244e+05 3.11633e+04 -8.50804e+04 Temperature Pressure (bar) Constr. rmsd 3.20060e+02 -2.64595e+01 1.89658e-04 DD step 1042999 load imb.: force 44.3% Step Time Lambda 1043000 20860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03082e+03 1.02921e+04 4.19713e+01 2.71383e+00 -8.67292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71525e+04 -1.76838e+04 -1.16198e+05 3.14504e+04 -8.47475e+04 Temperature Pressure (bar) Constr. rmsd 3.23009e+02 6.48793e+01 1.86975e-04 DD step 1043999 load imb.: force 50.1% Step Time Lambda 1044000 20880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16773e+03 1.02077e+04 4.35415e+01 6.49001e+00 -8.68517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69625e+04 -1.75912e+04 -1.15980e+05 3.14955e+04 -8.44845e+04 Temperature Pressure (bar) Constr. rmsd 3.23472e+02 1.37739e+01 1.86766e-04 DD step 1044999 load imb.: force 49.5% Step Time Lambda 1045000 20900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02661e+03 1.01661e+04 3.34526e+01 6.06978e+00 -8.67093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76984e+04 -1.77231e+04 -1.16899e+05 3.11860e+04 -8.57126e+04 Temperature Pressure (bar) Constr. rmsd 3.20293e+02 -4.50329e+01 1.92879e-04 DD step 1045999 load imb.: force 46.4% Step Time Lambda 1046000 20920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17214e+03 1.03451e+04 2.90821e+01 7.74902e+00 -8.66043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70895e+04 -1.78093e+04 -1.15949e+05 3.12335e+04 -8.47155e+04 Temperature Pressure (bar) Constr. rmsd 3.20781e+02 1.06280e+01 1.94689e-04 DD step 1046999 load imb.: force 44.3% Step Time Lambda 1047000 20940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14938e+03 1.01874e+04 2.63120e+01 1.04616e+01 -8.59395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72458e+04 -1.76967e+04 -1.15509e+05 3.09050e+04 -8.46036e+04 Temperature Pressure (bar) Constr. rmsd 3.17407e+02 8.92531e+01 1.98239e-04 DD step 1047999 load imb.: force 45.2% Step Time Lambda 1048000 20960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19915e+03 1.03246e+04 2.45403e+01 8.16292e+00 -8.70017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70089e+04 -1.77826e+04 -1.16237e+05 3.10734e+04 -8.51634e+04 Temperature Pressure (bar) Constr. rmsd 3.19136e+02 -7.11834e+01 2.06707e-04 DD step 1048999 load imb.: force 44.1% Step Time Lambda 1049000 20980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97177e+03 1.01493e+04 3.76332e+01 5.59872e+00 -8.65645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73328e+04 -1.75953e+04 -1.16328e+05 3.11898e+04 -8.51386e+04 Temperature Pressure (bar) Constr. rmsd 3.20332e+02 2.64095e+00 1.92811e-04 DD step 1049999 load imb.: force 42.3% Step Time Lambda 1050000 21000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28431e+03 1.01941e+04 3.45136e+01 8.75979e+00 -8.62075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72182e+04 -1.77855e+04 -1.15689e+05 3.07086e+04 -8.49808e+04 Temperature Pressure (bar) Constr. rmsd 3.15390e+02 1.94172e+01 1.83935e-04 DD step 1050999 load imb.: force 48.3% Step Time Lambda 1051000 21020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93244e+03 1.03193e+04 4.19334e+01 5.85523e+00 -8.69225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70582e+04 -1.76830e+04 -1.16364e+05 3.08598e+04 -8.55043e+04 Temperature Pressure (bar) Constr. rmsd 3.16943e+02 -3.52486e+01 1.79195e-04 DD step 1051999 load imb.: force 49.0% Step Time Lambda 1052000 21040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84782e+03 1.03102e+04 2.88256e+01 7.77771e+00 -8.59192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71893e+04 -1.77487e+04 -1.15663e+05 3.08087e+04 -8.48539e+04 Temperature Pressure (bar) Constr. rmsd 3.16418e+02 -2.76470e+01 1.92253e-04 DD step 1052999 load imb.: force 46.7% Step Time Lambda 1053000 21060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97396e+03 1.03823e+04 5.42190e+01 9.64305e+00 -8.66144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74271e+04 -1.77626e+04 -1.16384e+05 3.12739e+04 -8.51102e+04 Temperature Pressure (bar) Constr. rmsd 3.21195e+02 5.44089e+01 2.06028e-04 DD step 1053999 load imb.: force 50.7% Step Time Lambda 1054000 21080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24837e+03 1.01405e+04 2.48462e+01 8.40019e+00 -8.63359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71489e+04 -1.79507e+04 -1.16013e+05 3.12534e+04 -8.47600e+04 Temperature Pressure (bar) Constr. rmsd 3.20985e+02 1.23870e+01 1.92981e-04 DD step 1054999 load imb.: force 47.6% Step Time Lambda 1055000 21100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.69247e+03 1.02162e+04 2.13221e+01 3.26440e+00 -8.62784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70059e+04 -1.76175e+04 -1.15969e+05 3.13263e+04 -8.46423e+04 Temperature Pressure (bar) Constr. rmsd 3.21734e+02 -1.05089e+01 1.93900e-04 DD step 1055999 load imb.: force 44.3% Step Time Lambda 1056000 21120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84940e+03 1.03790e+04 4.86052e+01 3.82406e+00 -8.64630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79079e+04 -1.78353e+04 -1.16925e+05 3.13180e+04 -8.56074e+04 Temperature Pressure (bar) Constr. rmsd 3.21649e+02 -5.42725e+01 1.98391e-04 DD step 1056999 load imb.: force 46.0% Step Time Lambda 1057000 21140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10267e+03 1.02583e+04 4.37612e+01 5.10875e+00 -8.68184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69139e+04 -1.75550e+04 -1.15878e+05 3.07075e+04 -8.51701e+04 Temperature Pressure (bar) Constr. rmsd 3.15378e+02 -7.19123e+01 1.95029e-04 DD step 1057999 load imb.: force 46.0% Step Time Lambda 1058000 21160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04019e+03 1.03438e+04 4.03972e+01 2.78120e+00 -8.65022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70617e+04 -1.77553e+04 -1.15892e+05 3.11276e+04 -8.47645e+04 Temperature Pressure (bar) Constr. rmsd 3.19693e+02 -2.65449e+00 1.97075e-04 DD step 1058999 load imb.: force 53.6% Step Time Lambda 1059000 21180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01983e+03 1.01167e+04 2.73330e+01 2.68551e+00 -8.66035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72520e+04 -1.78286e+04 -1.16518e+05 3.11589e+04 -8.53586e+04 Temperature Pressure (bar) Constr. rmsd 3.20015e+02 -5.62329e+01 1.88604e-04 DD step 1059999 load imb.: force 46.0% Step Time Lambda 1060000 21200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29606e+03 1.02336e+04 4.68920e+01 2.37870e+00 -8.65061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73250e+04 -1.80605e+04 -1.16313e+05 3.05162e+04 -8.57965e+04 Temperature Pressure (bar) Constr. rmsd 3.13414e+02 -7.24541e+01 1.90635e-04 DD step 1060999 load imb.: force 51.9% Step Time Lambda 1061000 21220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17139e+03 1.03671e+04 2.52151e+01 2.85621e+00 -8.70844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70722e+04 -1.77679e+04 -1.16358e+05 3.11991e+04 -8.51589e+04 Temperature Pressure (bar) Constr. rmsd 3.20427e+02 -1.29049e+01 1.98870e-04 DD step 1061999 load imb.: force 51.3% Step Time Lambda 1062000 21240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22653e+03 1.04056e+04 4.25195e+01 1.06453e+01 -8.60512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78485e+04 -1.77326e+04 -1.15947e+05 3.16060e+04 -8.43410e+04 Temperature Pressure (bar) Constr. rmsd 3.24607e+02 4.54434e+01 1.95628e-04 DD step 1062999 load imb.: force 46.1% Step Time Lambda 1063000 21260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25407e+03 1.03325e+04 1.86621e+01 7.18399e+00 -8.60074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74773e+04 -1.77111e+04 -1.15583e+05 3.09654e+04 -8.46180e+04 Temperature Pressure (bar) Constr. rmsd 3.18028e+02 1.12498e+02 1.97432e-04 DD step 1063999 load imb.: force 44.6% Step Time Lambda 1064000 21280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29539e+03 1.03262e+04 3.43344e+01 8.06140e+00 -8.64793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72475e+04 -1.79997e+04 -1.16062e+05 3.10581e+04 -8.50044e+04 Temperature Pressure (bar) Constr. rmsd 3.18979e+02 -7.55221e+01 1.87019e-04 DD step 1064999 load imb.: force 48.0% Step Time Lambda 1065000 21300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13746e+03 1.03736e+04 3.54385e+01 8.58418e+00 -8.63239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66334e+04 -1.76387e+04 -1.15041e+05 3.12347e+04 -8.38062e+04 Temperature Pressure (bar) Constr. rmsd 3.20793e+02 -8.53102e+00 1.93733e-04 DD step 1065999 load imb.: force 49.9% Step Time Lambda 1066000 21320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25629e+03 1.03278e+04 4.86356e+01 8.10651e+00 -8.66394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71535e+04 -1.79286e+04 -1.16081e+05 3.16318e+04 -8.44489e+04 Temperature Pressure (bar) Constr. rmsd 3.24871e+02 -3.55797e+01 1.98713e-04 DD step 1066999 load imb.: force 47.0% Step Time Lambda 1067000 21340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31272e+03 9.89793e+03 3.57559e+01 5.05125e+00 -8.64790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.64229e+04 -1.77251e+04 -1.15376e+05 3.10037e+04 -8.43719e+04 Temperature Pressure (bar) Constr. rmsd 3.18420e+02 -2.44317e+01 1.83970e-04 DD step 1067999 load imb.: force 49.8% Step Time Lambda 1068000 21360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28258e+03 1.04742e+04 4.64144e+01 1.42301e+00 -8.67211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75764e+04 -1.79397e+04 -1.16433e+05 3.09037e+04 -8.55289e+04 Temperature Pressure (bar) Constr. rmsd 3.17394e+02 -2.78363e+01 1.84473e-04 DD step 1068999 load imb.: force 48.6% Step Time Lambda 1069000 21380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96132e+03 1.02415e+04 3.59517e+01 1.32240e+01 -8.61249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77858e+04 -1.76000e+04 -1.16259e+05 3.08394e+04 -8.54193e+04 Temperature Pressure (bar) Constr. rmsd 3.16733e+02 1.11976e+02 1.87018e-04 DD step 1069999 load imb.: force 48.4% Step Time Lambda 1070000 21400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22812e+03 1.03342e+04 5.70453e+01 7.81836e+00 -8.74443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74603e+04 -1.80065e+04 -1.17284e+05 3.05984e+04 -8.66855e+04 Temperature Pressure (bar) Constr. rmsd 3.14258e+02 -1.48793e+01 1.86072e-04 DD step 1070999 load imb.: force 52.0% Step Time Lambda 1071000 21420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29390e+03 1.01278e+04 7.01822e+01 2.99231e+00 -8.65881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70449e+04 -1.78211e+04 -1.15959e+05 3.10867e+04 -8.48725e+04 Temperature Pressure (bar) Constr. rmsd 3.19273e+02 4.76732e+01 1.92332e-04 DD step 1071999 load imb.: force 51.1% Step Time Lambda 1072000 21440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34272e+03 1.03239e+04 4.79591e+01 3.74298e+00 -8.66832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67665e+04 -1.78235e+04 -1.15555e+05 3.07637e+04 -8.47911e+04 Temperature Pressure (bar) Constr. rmsd 3.15956e+02 -4.91682e+01 1.91755e-04 DD step 1072999 load imb.: force 45.8% Step Time Lambda 1073000 21460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22753e+03 1.03292e+04 4.71208e+01 5.11824e+00 -8.63537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78552e+04 -1.77946e+04 -1.16395e+05 3.12223e+04 -8.51723e+04 Temperature Pressure (bar) Constr. rmsd 3.20665e+02 -1.44678e+01 1.96322e-04 DD step 1073999 load imb.: force 43.0% Step Time Lambda 1074000 21480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05040e+03 1.01665e+04 2.68980e+01 4.32947e+00 -8.72380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72040e+04 -1.77285e+04 -1.16922e+05 3.12988e+04 -8.56237e+04 Temperature Pressure (bar) Constr. rmsd 3.21451e+02 -7.67558e+01 1.94342e-04 DD step 1074999 load imb.: force 46.5% Step Time Lambda 1075000 21500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38348e+03 1.04131e+04 4.36139e+01 2.23126e+00 -8.64044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75494e+04 -1.80158e+04 -1.16127e+05 3.06485e+04 -8.54788e+04 Temperature Pressure (bar) Constr. rmsd 3.14773e+02 3.31391e+01 1.94064e-04 DD step 1075999 load imb.: force 46.4% Step Time Lambda 1076000 21520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05191e+03 1.04015e+04 4.68471e+01 9.29320e+00 -8.63763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73290e+04 -1.77588e+04 -1.15955e+05 3.11685e+04 -8.47860e+04 Temperature Pressure (bar) Constr. rmsd 3.20114e+02 3.23807e+01 1.83991e-04 DD step 1076999 load imb.: force 45.6% Step Time Lambda 1077000 21540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37413e+03 1.04477e+04 4.30216e+01 6.07409e+00 -8.69720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69136e+04 -1.77991e+04 -1.15814e+05 3.15611e+04 -8.42526e+04 Temperature Pressure (bar) Constr. rmsd 3.24146e+02 3.21986e+01 2.11375e-04 DD step 1077999 load imb.: force 46.5% Step Time Lambda 1078000 21560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14250e+03 1.02972e+04 4.22634e+01 4.97614e+00 -8.63359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71089e+04 -1.77915e+04 -1.15749e+05 3.13858e+04 -8.43635e+04 Temperature Pressure (bar) Constr. rmsd 3.22345e+02 -7.34363e+01 1.99977e-04 DD step 1078999 load imb.: force 44.9% Step Time Lambda 1079000 21580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91684e+03 1.05102e+04 3.23665e+01 5.12623e+00 -8.63560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75589e+04 -1.76686e+04 -1.16119e+05 3.17456e+04 -8.43734e+04 Temperature Pressure (bar) Constr. rmsd 3.26041e+02 -6.80553e+01 1.95737e-04 DD step 1079999 load imb.: force 48.1% Step Time Lambda 1080000 21600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21671e+03 1.03501e+04 3.66511e+01 1.15655e+01 -8.70228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75620e+04 -1.78323e+04 -1.16802e+05 3.11909e+04 -8.56112e+04 Temperature Pressure (bar) Constr. rmsd 3.20343e+02 -2.59681e+01 1.89434e-04 DD step 1080999 load imb.: force 47.8% Step Time Lambda 1081000 21620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.77976e+03 1.03030e+04 4.13508e+01 2.68541e+00 -8.64309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69552e+04 -1.78163e+04 -1.16076e+05 3.13943e+04 -8.46813e+04 Temperature Pressure (bar) Constr. rmsd 3.22432e+02 -4.98705e+01 1.87071e-04 DD step 1081999 load imb.: force 47.1% Step Time Lambda 1082000 21640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30014e+03 1.02924e+04 2.71641e+01 4.11674e+00 -8.58079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74500e+04 -1.78038e+04 -1.15438e+05 3.08041e+04 -8.46339e+04 Temperature Pressure (bar) Constr. rmsd 3.16371e+02 4.17064e+01 1.83974e-04 DD step 1082999 load imb.: force 43.5% Step Time Lambda 1083000 21660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46321e+03 1.05511e+04 6.28168e+01 3.43122e+00 -8.70454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75534e+04 -1.82526e+04 -1.16771e+05 3.09124e+04 -8.58584e+04 Temperature Pressure (bar) Constr. rmsd 3.17483e+02 -5.46849e+01 1.88524e-04 DD step 1083999 load imb.: force 48.6% Step Time Lambda 1084000 21680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94402e+03 1.02700e+04 6.00235e+01 1.57504e+00 -8.62598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70756e+04 -1.76829e+04 -1.15743e+05 3.16280e+04 -8.41146e+04 Temperature Pressure (bar) Constr. rmsd 3.24833e+02 1.96493e+01 1.98430e-04 DD step 1084999 load imb.: force 42.3% Step Time Lambda 1085000 21700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99360e+03 1.02847e+04 3.28375e+01 4.95125e+00 -8.67491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73856e+04 -1.76766e+04 -1.16495e+05 3.10069e+04 -8.54883e+04 Temperature Pressure (bar) Constr. rmsd 3.18454e+02 3.46791e+01 1.93171e-04 DD step 1085999 load imb.: force 44.4% Step Time Lambda 1086000 21720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12389e+03 1.03388e+04 2.40365e+01 8.95719e-01 -8.67580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72954e+04 -1.77007e+04 -1.16267e+05 3.09065e+04 -8.53601e+04 Temperature Pressure (bar) Constr. rmsd 3.17422e+02 1.34088e+01 1.84525e-04 DD step 1086999 load imb.: force 48.4% Step Time Lambda 1087000 21740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19629e+03 1.04201e+04 2.42281e+01 1.74305e+00 -8.65027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76228e+04 -1.77441e+04 -1.16227e+05 3.08495e+04 -8.53778e+04 Temperature Pressure (bar) Constr. rmsd 3.16837e+02 -4.62271e+01 1.91067e-04 DD step 1087999 load imb.: force 50.0% Step Time Lambda 1088000 21760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93824e+03 1.02096e+04 4.84473e+01 3.32971e+00 -8.63988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70827e+04 -1.74870e+04 -1.15769e+05 3.10715e+04 -8.46974e+04 Temperature Pressure (bar) Constr. rmsd 3.19117e+02 -5.09262e+01 1.89873e-04 DD step 1088999 load imb.: force 44.2% Step Time Lambda 1089000 21780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14914e+03 1.02651e+04 6.38368e+01 6.03250e+00 -8.64018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70516e+04 -1.78140e+04 -1.15783e+05 3.10846e+04 -8.46987e+04 Temperature Pressure (bar) Constr. rmsd 3.19251e+02 -1.70770e+01 1.93401e-04 DD step 1089999 load imb.: force 45.7% Step Time Lambda 1090000 21800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88838e+03 1.03587e+04 2.54031e+01 5.00367e+00 -8.65602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69434e+04 -1.76846e+04 -1.15911e+05 3.14344e+04 -8.44762e+04 Temperature Pressure (bar) Constr. rmsd 3.22844e+02 -5.37432e+01 1.94211e-04 DD step 1090999 load imb.: force 46.8% Step Time Lambda 1091000 21820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34962e+03 1.02167e+04 3.79171e+01 4.29317e+00 -8.65725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71595e+04 -1.77379e+04 -1.15861e+05 3.08773e+04 -8.49841e+04 Temperature Pressure (bar) Constr. rmsd 3.17122e+02 -3.61552e+01 1.98963e-04 DD step 1091999 load imb.: force 48.5% Step Time Lambda 1092000 21840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05226e+03 1.02644e+04 4.47378e+01 2.19163e+00 -8.60950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71047e+04 -1.76825e+04 -1.15519e+05 3.12738e+04 -8.42448e+04 Temperature Pressure (bar) Constr. rmsd 3.21195e+02 2.66508e+01 2.00757e-04 DD step 1092999 load imb.: force 50.0% Step Time Lambda 1093000 21860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10048e+03 1.03073e+04 4.78914e+01 2.85918e+00 -8.69898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69724e+04 -1.76976e+04 -1.16201e+05 3.10630e+04 -8.51383e+04 Temperature Pressure (bar) Constr. rmsd 3.19030e+02 -5.49348e+01 1.86147e-04 DD step 1093999 load imb.: force 47.0% Step Time Lambda 1094000 21880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96785e+03 1.01169e+04 2.49407e+01 1.77054e+00 -8.65920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69868e+04 -1.76208e+04 -1.16088e+05 3.16456e+04 -8.44426e+04 Temperature Pressure (bar) Constr. rmsd 3.25013e+02 3.35934e+01 2.04516e-04 DD step 1094999 load imb.: force 47.5% Step Time Lambda 1095000 21900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14076e+03 1.03096e+04 4.31642e+01 1.63055e+00 -8.63871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73845e+04 -1.77653e+04 -1.16042e+05 3.13059e+04 -8.47358e+04 Temperature Pressure (bar) Constr. rmsd 3.21525e+02 1.19637e+02 1.86015e-04 DD step 1095999 load imb.: force 45.9% Step Time Lambda 1096000 21920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98718e+03 1.05002e+04 6.19808e+01 6.57769e+00 -8.65102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74122e+04 -1.77843e+04 -1.16151e+05 3.12057e+04 -8.49451e+04 Temperature Pressure (bar) Constr. rmsd 3.20495e+02 1.15080e+02 1.90063e-04 DD step 1096999 load imb.: force 44.8% Step Time Lambda 1097000 21940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26124e+03 1.03409e+04 4.63469e+01 5.31398e+00 -8.66472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72910e+04 -1.77603e+04 -1.16045e+05 3.12145e+04 -8.48303e+04 Temperature Pressure (bar) Constr. rmsd 3.20585e+02 2.38660e+00 2.05078e-04 DD step 1097999 load imb.: force 44.5% Step Time Lambda 1098000 21960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09366e+03 1.05064e+04 4.64586e+01 3.56135e+00 -8.65332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73251e+04 -1.75640e+04 -1.15772e+05 3.06285e+04 -8.51438e+04 Temperature Pressure (bar) Constr. rmsd 3.14567e+02 -8.99927e+01 2.12688e-04 DD step 1098999 load imb.: force 45.9% Step Time Lambda 1099000 21980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84877e+03 1.01959e+04 7.88867e+01 7.92839e+00 -8.65765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69532e+04 -1.75992e+04 -1.15997e+05 3.12303e+04 -8.47670e+04 Temperature Pressure (bar) Constr. rmsd 3.20748e+02 -2.13738e+01 2.10763e-04 DD step 1099999 load imb.: force 48.6% Step Time Lambda 1100000 22000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11148e+03 1.01889e+04 2.31520e+01 2.93906e+00 -8.63742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75515e+04 -1.78419e+04 -1.16441e+05 3.12356e+04 -8.52055e+04 Temperature Pressure (bar) Constr. rmsd 3.20802e+02 1.62615e+02 1.88455e-04 DD step 1100999 load imb.: force 47.1% Step Time Lambda 1101000 22020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23926e+03 1.03194e+04 4.74352e+01 4.18930e+00 -8.60621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76526e+04 -1.78773e+04 -1.15982e+05 3.14543e+04 -8.45274e+04 Temperature Pressure (bar) Constr. rmsd 3.23049e+02 -2.55774e+01 2.08364e-04 DD step 1101999 load imb.: force 45.0% Step Time Lambda 1102000 22040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24011e+03 1.04249e+04 2.41729e+01 5.23300e+00 -8.67423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70627e+04 -1.78364e+04 -1.15947e+05 3.11229e+04 -8.48241e+04 Temperature Pressure (bar) Constr. rmsd 3.19645e+02 -2.96167e+01 1.91565e-04 DD step 1102999 load imb.: force 48.8% Step Time Lambda 1103000 22060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15749e+03 1.01813e+04 4.68638e+01 1.48620e+01 -8.70408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70041e+04 -1.76380e+04 -1.16282e+05 3.07892e+04 -8.54932e+04 Temperature Pressure (bar) Constr. rmsd 3.16218e+02 -1.16815e+02 1.94288e-04 DD step 1103999 load imb.: force 45.2% Step Time Lambda 1104000 22080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01809e+03 1.03326e+04 2.85668e+01 4.82902e+00 -8.65038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69682e+04 -1.77537e+04 -1.15842e+05 3.14756e+04 -8.43661e+04 Temperature Pressure (bar) Constr. rmsd 3.23267e+02 -3.44762e+01 1.84643e-04 DD step 1104999 load imb.: force 47.4% Step Time Lambda 1105000 22100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17429e+03 1.01550e+04 6.53066e+01 2.24980e+00 -8.65438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77180e+04 -1.78486e+04 -1.16714e+05 3.11476e+04 -8.55659e+04 Temperature Pressure (bar) Constr. rmsd 3.19899e+02 8.61685e+01 1.96602e-04 DD step 1105999 load imb.: force 49.2% Step Time Lambda 1106000 22120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94646e+03 1.02882e+04 4.38015e+01 2.86478e-01 -8.65965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69115e+04 -1.77160e+04 -1.15945e+05 3.15661e+04 -8.43792e+04 Temperature Pressure (bar) Constr. rmsd 3.24197e+02 -3.48403e+01 1.88838e-04 DD step 1106999 load imb.: force 47.5% Step Time Lambda 1107000 22140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85781e+03 1.01953e+04 2.99907e+01 5.29279e+00 -8.62880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73720e+04 -1.77147e+04 -1.16286e+05 3.14904e+04 -8.47959e+04 Temperature Pressure (bar) Constr. rmsd 3.23420e+02 -1.50133e+01 1.95202e-04 DD step 1107999 load imb.: force 43.5% Step Time Lambda 1108000 22160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22813e+03 1.04453e+04 2.48115e+01 8.66266e+00 -8.62946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72124e+04 -1.79256e+04 -1.15726e+05 3.07436e+04 -8.49820e+04 Temperature Pressure (bar) Constr. rmsd 3.15750e+02 -3.28078e+01 1.84011e-04 DD step 1108999 load imb.: force 45.0% Step Time Lambda 1109000 22180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10030e+03 1.03339e+04 3.05164e+01 5.49707e+00 -8.65431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73032e+04 -1.77298e+04 -1.16106e+05 3.11015e+04 -8.50044e+04 Temperature Pressure (bar) Constr. rmsd 3.19426e+02 -9.99161e+00 1.93021e-04 DD step 1109999 load imb.: force 44.5% Step Time Lambda 1110000 22200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13180e+03 1.03371e+04 4.53540e+01 4.92084e+00 -8.62715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78259e+04 -1.77522e+04 -1.16330e+05 3.11172e+04 -8.52132e+04 Temperature Pressure (bar) Constr. rmsd 3.19587e+02 3.93152e+01 1.92772e-04 DD step 1110999 load imb.: force 43.2% Step Time Lambda 1111000 22220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.78285e+03 1.03325e+04 5.05830e+01 3.30860e+00 -8.64576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70875e+04 -1.77554e+04 -1.16131e+05 3.10276e+04 -8.51036e+04 Temperature Pressure (bar) Constr. rmsd 3.18666e+02 -5.61934e+01 1.92379e-04 DD step 1111999 load imb.: force 47.6% Step Time Lambda 1112000 22240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18614e+03 1.04106e+04 3.92762e+01 2.71991e+00 -8.69299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72892e+04 -1.76792e+04 -1.16260e+05 3.12178e+04 -8.50418e+04 Temperature Pressure (bar) Constr. rmsd 3.20620e+02 2.33961e+00 2.03144e-04 DD step 1112999 load imb.: force 50.0% Step Time Lambda 1113000 22260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90680e+03 1.02675e+04 4.16928e+01 8.34779e+00 -8.69586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74081e+04 -1.77666e+04 -1.16909e+05 3.07612e+04 -8.61477e+04 Temperature Pressure (bar) Constr. rmsd 3.15930e+02 -9.25980e+01 1.82097e-04 DD step 1113999 load imb.: force 46.0% Step Time Lambda 1114000 22280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15478e+03 1.01673e+04 2.94524e+01 4.50656e+00 -8.66589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73895e+04 -1.77909e+04 -1.16483e+05 3.12887e+04 -8.51945e+04 Temperature Pressure (bar) Constr. rmsd 3.21348e+02 -1.57619e+01 1.89979e-04 DD step 1114999 load imb.: force 47.6% Step Time Lambda 1115000 22300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41979e+03 1.04839e+04 3.10550e+01 4.44571e+00 -8.69500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81366e+04 -1.79462e+04 -1.17094e+05 3.10547e+04 -8.60389e+04 Temperature Pressure (bar) Constr. rmsd 3.18944e+02 -1.96131e+01 1.96912e-04 DD step 1115999 load imb.: force 47.6% Step Time Lambda 1116000 22320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02612e+03 1.04146e+04 4.26067e+01 9.12764e+00 -8.68868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75279e+04 -1.77077e+04 -1.16630e+05 3.16031e+04 -8.50268e+04 Temperature Pressure (bar) Constr. rmsd 3.24577e+02 -6.48995e+01 1.89520e-04 DD step 1116999 load imb.: force 46.9% Step Time Lambda 1117000 22340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42356e+03 1.03698e+04 4.43531e+01 2.25375e+00 -8.71602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73173e+04 -1.79727e+04 -1.16610e+05 3.07360e+04 -8.58742e+04 Temperature Pressure (bar) Constr. rmsd 3.15672e+02 -1.39648e+01 1.86985e-04 DD step 1117999 load imb.: force 45.6% Step Time Lambda 1118000 22360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93732e+03 1.03391e+04 4.23257e+01 1.48010e+01 -8.67360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77438e+04 -1.77997e+04 -1.16946e+05 3.15419e+04 -8.54040e+04 Temperature Pressure (bar) Constr. rmsd 3.23948e+02 2.79810e+01 2.12155e-04 DD step 1118999 load imb.: force 45.4% Step Time Lambda 1119000 22380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04834e+03 1.05541e+04 3.66118e+01 3.33985e+00 -8.60765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76247e+04 -1.77505e+04 -1.15809e+05 3.18077e+04 -8.40016e+04 Temperature Pressure (bar) Constr. rmsd 3.26678e+02 -6.60224e+01 1.94809e-04 DD step 1119999 load imb.: force 49.6% Step Time Lambda 1120000 22400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22910e+03 1.02681e+04 4.31145e+01 2.76062e+00 -8.70048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68892e+04 -1.78029e+04 -1.16154e+05 3.12569e+04 -8.48969e+04 Temperature Pressure (bar) Constr. rmsd 3.21021e+02 -5.26526e+01 1.82499e-04 DD step 1120999 load imb.: force 46.3% Step Time Lambda 1121000 22420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17945e+03 1.00816e+04 4.73488e+01 6.28474e+00 -8.71079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69400e+04 -1.77312e+04 -1.16464e+05 3.08193e+04 -8.56451e+04 Temperature Pressure (bar) Constr. rmsd 3.16527e+02 2.03175e+01 1.86176e-04 DD step 1121999 load imb.: force 46.2% Step Time Lambda 1122000 22440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28391e+03 1.02445e+04 4.65452e+01 4.03738e+00 -8.65136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73975e+04 -1.79199e+04 -1.16252e+05 3.09458e+04 -8.53062e+04 Temperature Pressure (bar) Constr. rmsd 3.17827e+02 -5.31896e+01 1.86188e-04 DD step 1122999 load imb.: force 47.1% Step Time Lambda 1123000 22460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28186e+03 1.02217e+04 4.10707e+01 1.19702e+00 -8.67863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72603e+04 -1.77813e+04 -1.16282e+05 3.13775e+04 -8.49046e+04 Temperature Pressure (bar) Constr. rmsd 3.22260e+02 -2.51029e+01 1.95308e-04 DD step 1123999 load imb.: force 48.7% Step Time Lambda 1124000 22480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18252e+03 1.03040e+04 4.53363e+01 1.04801e+01 -8.72627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71268e+04 -1.78097e+04 -1.16657e+05 3.14451e+04 -8.52118e+04 Temperature Pressure (bar) Constr. rmsd 3.22954e+02 8.62898e+01 1.90363e-04 DD step 1124999 load imb.: force 45.9% Step Time Lambda 1125000 22500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13680e+03 1.04646e+04 3.30749e+01 2.58136e+00 -8.64253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68284e+04 -1.76693e+04 -1.15286e+05 3.09742e+04 -8.43116e+04 Temperature Pressure (bar) Constr. rmsd 3.18118e+02 -9.56227e+01 1.96392e-04 DD step 1125999 load imb.: force 48.7% Step Time Lambda 1126000 22520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19268e+03 1.05472e+04 5.02894e+01 5.10863e+00 -8.68944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72042e+04 -1.77442e+04 -1.16048e+05 3.13660e+04 -8.46816e+04 Temperature Pressure (bar) Constr. rmsd 3.22142e+02 -9.10039e+01 1.96703e-04 DD step 1126999 load imb.: force 45.0% Step Time Lambda 1127000 22540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91480e+03 1.03765e+04 4.78315e+01 7.70200e+00 -8.63414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69035e+04 -1.75960e+04 -1.15494e+05 3.07888e+04 -8.47053e+04 Temperature Pressure (bar) Constr. rmsd 3.16213e+02 1.00675e+01 1.95839e-04 DD step 1127999 load imb.: force 47.5% Step Time Lambda 1128000 22560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06717e+03 1.03726e+04 4.25655e+01 5.97518e+00 -8.69287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69179e+04 -1.77923e+04 -1.16151e+05 3.10226e+04 -8.51280e+04 Temperature Pressure (bar) Constr. rmsd 3.18615e+02 -8.40691e+01 1.95565e-04 DD step 1128999 load imb.: force 45.3% Step Time Lambda 1129000 22580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84573e+03 1.03406e+04 3.43279e+01 2.27218e+00 -8.61871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71314e+04 -1.76325e+04 -1.15728e+05 3.11784e+04 -8.45498e+04 Temperature Pressure (bar) Constr. rmsd 3.20215e+02 5.70377e+01 1.96861e-04 DD step 1129999 load imb.: force 50.4% Step Time Lambda 1130000 22600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23862e+03 1.03004e+04 4.05610e+01 7.49117e+00 -8.65149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74188e+04 -1.77403e+04 -1.16087e+05 3.14544e+04 -8.46324e+04 Temperature Pressure (bar) Constr. rmsd 3.23050e+02 5.04348e+01 2.15730e-04 Writing checkpoint, step 1130950 at Tue Dec 2 13:52:06 2014 DD step 1130999 load imb.: force 49.0% Step Time Lambda 1131000 22620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04687e+03 1.03446e+04 3.13103e+01 6.60213e+00 -8.71858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66018e+04 -1.77573e+04 -1.16116e+05 3.18770e+04 -8.42386e+04 Temperature Pressure (bar) Constr. rmsd 3.27390e+02 -7.87768e+01 2.01947e-04 DD step 1131999 load imb.: force 48.3% Step Time Lambda 1132000 22640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22026e+03 1.02190e+04 4.46201e+01 2.83965e+00 -8.70359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72457e+04 -1.76807e+04 -1.16476e+05 3.12530e+04 -8.52226e+04 Temperature Pressure (bar) Constr. rmsd 3.20981e+02 -5.51738e+01 2.01489e-04 DD step 1132999 load imb.: force 51.9% Step Time Lambda 1133000 22660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08032e+03 1.03334e+04 4.54760e+01 7.70077e+00 -8.67131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73067e+04 -1.78345e+04 -1.16387e+05 3.13771e+04 -8.50103e+04 Temperature Pressure (bar) Constr. rmsd 3.22256e+02 -1.07235e+02 2.00294e-04 DD step 1133999 load imb.: force 45.4% Step Time Lambda 1134000 22680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02618e+03 1.03852e+04 4.84428e+01 6.72640e+00 -8.65127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66179e+04 -1.76679e+04 -1.15332e+05 3.11071e+04 -8.42248e+04 Temperature Pressure (bar) Constr. rmsd 3.19483e+02 -2.40787e+01 1.86315e-04 DD step 1134999 load imb.: force 45.5% Step Time Lambda 1135000 22700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05604e+03 1.03979e+04 3.76943e+01 3.63459e+00 -8.69226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70697e+04 -1.76977e+04 -1.16195e+05 3.15245e+04 -8.46702e+04 Temperature Pressure (bar) Constr. rmsd 3.23770e+02 8.13143e+01 1.91199e-04 DD step 1135999 load imb.: force 44.3% Step Time Lambda 1136000 22720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92544e+03 1.03058e+04 3.15440e+01 8.64337e+00 -8.60443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74050e+04 -1.78191e+04 -1.15997e+05 3.11775e+04 -8.48195e+04 Temperature Pressure (bar) Constr. rmsd 3.20206e+02 -1.10759e+02 2.06981e-04 DD step 1136999 load imb.: force 49.8% Step Time Lambda 1137000 22740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32766e+03 1.02818e+04 3.64789e+01 8.42435e+00 -8.62630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71207e+04 -1.77666e+04 -1.15496e+05 3.12345e+04 -8.42615e+04 Temperature Pressure (bar) Constr. rmsd 3.20791e+02 2.36191e+01 1.98256e-04 DD step 1137999 load imb.: force 48.5% Step Time Lambda 1138000 22760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93288e+03 1.05210e+04 5.31945e+01 4.59666e+00 -8.67888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77521e+04 -1.78226e+04 -1.16852e+05 3.13111e+04 -8.55408e+04 Temperature Pressure (bar) Constr. rmsd 3.21578e+02 6.36472e+01 1.89835e-04 DD step 1138999 load imb.: force 44.1% Step Time Lambda 1139000 22780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04626e+03 1.03823e+04 5.22832e+01 6.07938e+00 -8.67388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76173e+04 -1.77803e+04 -1.16649e+05 3.08115e+04 -8.58380e+04 Temperature Pressure (bar) Constr. rmsd 3.16446e+02 5.30166e+01 1.92337e-04 DD step 1139999 load imb.: force 47.7% Step Time Lambda 1140000 22800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36023e+03 1.01609e+04 4.32272e+01 8.16334e+00 -8.63940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70110e+04 -1.77460e+04 -1.15578e+05 3.07759e+04 -8.48025e+04 Temperature Pressure (bar) Constr. rmsd 3.16081e+02 2.76187e+01 1.80730e-04 DD step 1140999 load imb.: force 48.9% Step Time Lambda 1141000 22820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40219e+03 1.04057e+04 5.17011e+01 5.02079e+00 -8.69906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69637e+04 -1.78686e+04 -1.15958e+05 3.15262e+04 -8.44321e+04 Temperature Pressure (bar) Constr. rmsd 3.23787e+02 -2.26016e+01 2.10290e-04 DD step 1141999 load imb.: force 48.9% Step Time Lambda 1142000 22840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31278e+03 1.04383e+04 2.49454e+01 3.50370e+00 -8.67961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79268e+04 -1.79176e+04 -1.16861e+05 3.06964e+04 -8.61646e+04 Temperature Pressure (bar) Constr. rmsd 3.15264e+02 -1.49248e+01 1.90384e-04 DD step 1142999 load imb.: force 46.0% Step Time Lambda 1143000 22860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30735e+03 1.04272e+04 3.59131e+01 3.48892e+00 -8.69041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72340e+04 -1.79017e+04 -1.16266e+05 3.12253e+04 -8.50405e+04 Temperature Pressure (bar) Constr. rmsd 3.20696e+02 -5.08435e+01 1.87773e-04 DD step 1143999 load imb.: force 44.3% Step Time Lambda 1144000 22880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22618e+03 1.02476e+04 4.31946e+01 8.18408e+00 -8.69784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74242e+04 -1.79556e+04 -1.16833e+05 3.14727e+04 -8.53604e+04 Temperature Pressure (bar) Constr. rmsd 3.23237e+02 -1.71753e+01 2.05189e-04 DD step 1144999 load imb.: force 47.2% Step Time Lambda 1145000 22900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02062e+03 1.04780e+04 2.68466e+01 4.43348e+00 -8.64100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76806e+04 -1.77790e+04 -1.16340e+05 3.11175e+04 -8.52222e+04 Temperature Pressure (bar) Constr. rmsd 3.19589e+02 9.05418e+01 1.97294e-04 DD step 1145999 load imb.: force 53.2% Step Time Lambda 1146000 22920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18875e+03 1.03639e+04 2.66322e+01 3.35511e+00 -8.64478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71868e+04 -1.77368e+04 -1.15789e+05 3.12190e+04 -8.45697e+04 Temperature Pressure (bar) Constr. rmsd 3.20632e+02 8.31955e+01 1.99727e-04 DD step 1146999 load imb.: force 52.7% Step Time Lambda 1147000 22940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08646e+03 1.01139e+04 3.83897e+01 5.78744e+00 -8.65073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73716e+04 -1.77589e+04 -1.16393e+05 3.09676e+04 -8.54258e+04 Temperature Pressure (bar) Constr. rmsd 3.18049e+02 1.14467e+02 1.98056e-04 DD step 1147999 load imb.: force 47.2% Step Time Lambda 1148000 22960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16307e+03 1.04632e+04 3.49974e+01 7.84006e+00 -8.69722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80871e+04 -1.79898e+04 -1.17380e+05 3.11824e+04 -8.61977e+04 Temperature Pressure (bar) Constr. rmsd 3.20256e+02 7.51188e+01 1.97679e-04 DD step 1148999 load imb.: force 49.3% Step Time Lambda 1149000 22980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36772e+03 1.03148e+04 4.38128e+01 6.76354e+00 -8.70125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70033e+04 -1.78740e+04 -1.16157e+05 3.13348e+04 -8.48219e+04 Temperature Pressure (bar) Constr. rmsd 3.21821e+02 1.33250e+02 1.98519e-04 DD step 1149999 load imb.: force 48.2% Step Time Lambda 1150000 23000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25454e+03 1.02773e+04 6.65239e+01 1.30037e+01 -8.68047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73755e+04 -1.78633e+04 -1.16432e+05 3.11842e+04 -8.52478e+04 Temperature Pressure (bar) Constr. rmsd 3.20275e+02 1.02622e+02 1.98838e-04 DD step 1150999 load imb.: force 47.5% Step Time Lambda 1151000 23020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17409e+03 1.04705e+04 3.53959e+01 5.19563e+00 -8.63287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75889e+04 -1.78528e+04 -1.16085e+05 3.09530e+04 -8.51323e+04 Temperature Pressure (bar) Constr. rmsd 3.17900e+02 1.03637e+01 1.96596e-04 DD step 1151999 load imb.: force 48.8% Step Time Lambda 1152000 23040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99416e+03 1.00899e+04 4.07850e+01 4.27317e+00 -8.63168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70153e+04 -1.77443e+04 -1.15947e+05 3.09902e+04 -8.49571e+04 Temperature Pressure (bar) Constr. rmsd 3.18282e+02 -3.20897e+01 1.78062e-04 DD step 1152999 load imb.: force 45.5% Step Time Lambda 1153000 23060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95803e+03 1.04445e+04 4.16308e+01 3.65731e+00 -8.64364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75665e+04 -1.78957e+04 -1.16451e+05 3.13551e+04 -8.50956e+04 Temperature Pressure (bar) Constr. rmsd 3.22030e+02 -4.59979e+01 1.93143e-04 DD step 1153999 load imb.: force 48.8% Step Time Lambda 1154000 23080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.78800e+03 1.03426e+04 3.61295e+01 2.96994e+00 -8.66083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66932e+04 -1.76533e+04 -1.15785e+05 3.11900e+04 -8.45951e+04 Temperature Pressure (bar) Constr. rmsd 3.20335e+02 3.92550e+01 1.83433e-04 DD step 1154999 load imb.: force 50.8% Step Time Lambda 1155000 23100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09898e+03 1.02213e+04 4.96560e+01 2.44574e+00 -8.65317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75866e+04 -1.77425e+04 -1.16488e+05 3.12573e+04 -8.52310e+04 Temperature Pressure (bar) Constr. rmsd 3.21025e+02 -9.38011e+00 1.99119e-04 DD step 1155999 load imb.: force 44.4% Step Time Lambda 1156000 23120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42883e+03 1.03973e+04 2.41777e+01 3.48955e+00 -8.70422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76631e+04 -1.79384e+04 -1.16790e+05 3.13764e+04 -8.54135e+04 Temperature Pressure (bar) Constr. rmsd 3.22249e+02 9.44956e+01 1.92196e-04 DD step 1156999 load imb.: force 43.8% Step Time Lambda 1157000 23140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17764e+03 1.02425e+04 5.91303e+01 8.17985e+00 -8.71704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69734e+04 -1.77135e+04 -1.16370e+05 3.11805e+04 -8.51893e+04 Temperature Pressure (bar) Constr. rmsd 3.20237e+02 -7.09559e+00 2.02547e-04 DD step 1157999 load imb.: force 50.2% Step Time Lambda 1158000 23160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28534e+03 1.04592e+04 4.90704e+01 8.35281e+00 -8.59137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74234e+04 -1.79549e+04 -1.15490e+05 3.13581e+04 -8.41319e+04 Temperature Pressure (bar) Constr. rmsd 3.22060e+02 1.27438e+01 1.94999e-04 DD step 1158999 load imb.: force 44.1% Step Time Lambda 1159000 23180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28927e+03 1.04329e+04 4.86721e+01 1.40268e+01 -8.71882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78010e+04 -1.79856e+04 -1.17190e+05 3.11430e+04 -8.60470e+04 Temperature Pressure (bar) Constr. rmsd 3.19851e+02 3.70281e+01 2.08063e-04 DD step 1159999 load imb.: force 54.5% Step Time Lambda 1160000 23200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03370e+03 1.03664e+04 5.53659e+01 2.43491e+00 -8.64943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72426e+04 -1.77937e+04 -1.16073e+05 3.12117e+04 -8.48610e+04 Temperature Pressure (bar) Constr. rmsd 3.20557e+02 1.53532e+01 1.87381e-04 DD step 1160999 load imb.: force 50.1% Step Time Lambda 1161000 23220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15062e+03 1.03342e+04 3.86071e+01 4.53794e+00 -8.71007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71227e+04 -1.77046e+04 -1.16400e+05 3.11441e+04 -8.52559e+04 Temperature Pressure (bar) Constr. rmsd 3.19862e+02 4.15430e+01 1.86782e-04 DD step 1161999 load imb.: force 46.4% Step Time Lambda 1162000 23240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21105e+03 1.04301e+04 4.13989e+01 1.54345e+01 -8.67443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74305e+04 -1.77485e+04 -1.16225e+05 3.12127e+04 -8.50126e+04 Temperature Pressure (bar) Constr. rmsd 3.20567e+02 1.65203e+01 2.03294e-04 DD step 1162999 load imb.: force 47.4% Step Time Lambda 1163000 23260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24759e+03 1.03620e+04 3.26163e+01 3.65603e+00 -8.60124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78205e+04 -1.78571e+04 -1.16044e+05 3.10002e+04 -8.50439e+04 Temperature Pressure (bar) Constr. rmsd 3.18385e+02 6.72338e+01 2.01194e-04 DD step 1163999 load imb.: force 51.2% Step Time Lambda 1164000 23280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09199e+03 1.02659e+04 4.39960e+01 6.37518e+00 -8.74079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73567e+04 -1.76476e+04 -1.17004e+05 3.13302e+04 -8.56737e+04 Temperature Pressure (bar) Constr. rmsd 3.21774e+02 -4.09684e+01 2.01359e-04 DD step 1164999 load imb.: force 46.8% Step Time Lambda 1165000 23300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09031e+03 1.03462e+04 5.23638e+01 3.32317e+00 -8.65921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77364e+04 -1.78282e+04 -1.16665e+05 3.14219e+04 -8.52426e+04 Temperature Pressure (bar) Constr. rmsd 3.22716e+02 9.89469e+00 2.06840e-04 DD step 1165999 load imb.: force 48.3% Step Time Lambda 1166000 23320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09796e+03 1.01931e+04 3.65994e+01 3.33821e+00 -8.59832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78154e+04 -1.77337e+04 -1.16201e+05 3.10513e+04 -8.51500e+04 Temperature Pressure (bar) Constr. rmsd 3.18909e+02 6.05947e+01 1.90675e-04 DD step 1166999 load imb.: force 50.9% Step Time Lambda 1167000 23340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94331e+03 1.03356e+04 4.94767e+01 1.10389e+01 -8.65932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69705e+04 -1.75771e+04 -1.15801e+05 3.12249e+04 -8.45765e+04 Temperature Pressure (bar) Constr. rmsd 3.20693e+02 1.61401e+01 1.94865e-04 DD step 1167999 load imb.: force 43.4% Step Time Lambda 1168000 23360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05325e+03 1.00898e+04 4.36847e+01 8.54468e+00 -8.67096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67395e+04 -1.76962e+04 -1.15950e+05 3.13189e+04 -8.46311e+04 Temperature Pressure (bar) Constr. rmsd 3.21658e+02 -3.32117e+01 1.88790e-04 DD step 1168999 load imb.: force 47.8% Step Time Lambda 1169000 23380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30864e+03 1.03028e+04 2.61105e+01 4.36280e+00 -8.62573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75349e+04 -1.78077e+04 -1.15958e+05 3.15021e+04 -8.44559e+04 Temperature Pressure (bar) Constr. rmsd 3.23540e+02 5.45065e+01 1.94702e-04 DD step 1169999 load imb.: force 47.6% Step Time Lambda 1170000 23400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82055e+03 1.06221e+04 4.75377e+01 4.28781e+00 -8.65706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76339e+04 -1.78209e+04 -1.16531e+05 3.15780e+04 -8.49530e+04 Temperature Pressure (bar) Constr. rmsd 3.24319e+02 -5.84999e+01 1.94425e-04 DD step 1170999 load imb.: force 52.6% Step Time Lambda 1171000 23420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16646e+03 1.03725e+04 3.13698e+01 1.29888e+00 -8.69420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76247e+04 -1.77621e+04 -1.16757e+05 3.09058e+04 -8.58512e+04 Temperature Pressure (bar) Constr. rmsd 3.17416e+02 2.87002e+00 1.91306e-04 DD step 1171999 load imb.: force 46.8% Step Time Lambda 1172000 23440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21187e+03 1.02840e+04 4.98537e+01 5.66670e+00 -8.70995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75579e+04 -1.78241e+04 -1.16930e+05 3.11875e+04 -8.57426e+04 Temperature Pressure (bar) Constr. rmsd 3.20309e+02 -2.25595e+01 2.09885e-04 DD step 1172999 load imb.: force 47.9% Step Time Lambda 1173000 23460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12740e+03 1.03544e+04 4.63878e+01 4.53904e+00 -8.66606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71961e+04 -1.77716e+04 -1.16095e+05 3.12348e+04 -8.48607e+04 Temperature Pressure (bar) Constr. rmsd 3.20795e+02 -3.51577e+01 1.94497e-04 DD step 1173999 load imb.: force 45.8% Step Time Lambda 1174000 23480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02982e+03 1.03012e+04 3.62900e+01 1.00631e+01 -8.65314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71468e+04 -1.76491e+04 -1.15950e+05 3.12297e+04 -8.47202e+04 Temperature Pressure (bar) Constr. rmsd 3.20742e+02 -1.37349e+01 1.92954e-04 DD step 1174999 load imb.: force 48.4% Step Time Lambda 1175000 23500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89870e+03 1.03212e+04 3.43305e+01 2.60052e+00 -8.67375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69874e+04 -1.75768e+04 -1.16045e+05 3.11783e+04 -8.48665e+04 Temperature Pressure (bar) Constr. rmsd 3.20214e+02 -1.37463e+02 1.95736e-04 DD step 1175999 load imb.: force 46.5% Step Time Lambda 1176000 23520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17068e+03 1.03956e+04 4.27500e+01 8.27081e+00 -8.62123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75823e+04 -1.79215e+04 -1.16099e+05 3.10194e+04 -8.50794e+04 Temperature Pressure (bar) Constr. rmsd 3.18582e+02 2.83056e+01 1.90425e-04 DD step 1176999 load imb.: force 46.0% Step Time Lambda 1177000 23540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86564e+03 1.04052e+04 2.52047e+01 2.46093e+00 -8.65668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69853e+04 -1.77953e+04 -1.16049e+05 3.12450e+04 -8.48038e+04 Temperature Pressure (bar) Constr. rmsd 3.20899e+02 -1.05287e+02 1.91979e-04 DD step 1177999 load imb.: force 51.7% Step Time Lambda 1178000 23560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34643e+03 1.01477e+04 2.23818e+01 1.32635e+01 -8.66643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74122e+04 -1.78908e+04 -1.16437e+05 3.13523e+04 -8.50851e+04 Temperature Pressure (bar) Constr. rmsd 3.22001e+02 -9.02639e+00 1.81244e-04 DD step 1178999 load imb.: force 44.9% Step Time Lambda 1179000 23580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01818e+03 1.03046e+04 2.86834e+01 5.34704e+00 -8.70383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71704e+04 -1.78956e+04 -1.16747e+05 3.10770e+04 -8.56704e+04 Temperature Pressure (bar) Constr. rmsd 3.19174e+02 4.14632e+01 1.83102e-04 DD step 1179999 load imb.: force 45.5% Step Time Lambda 1180000 23600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27182e+03 1.02082e+04 4.94112e+01 2.89926e+00 -8.64154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73265e+04 -1.78773e+04 -1.16087e+05 3.14689e+04 -8.46180e+04 Temperature Pressure (bar) Constr. rmsd 3.23198e+02 1.26382e+02 2.14673e-04 DD step 1180999 load imb.: force 45.3% Step Time Lambda 1181000 23620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27571e+03 1.04183e+04 3.93705e+01 6.32704e+00 -8.60623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68693e+04 -1.77828e+04 -1.14975e+05 3.15224e+04 -8.34523e+04 Temperature Pressure (bar) Constr. rmsd 3.23748e+02 -4.56940e+01 1.85919e-04 DD step 1181999 load imb.: force 51.5% Step Time Lambda 1182000 23640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98612e+03 1.02918e+04 2.85463e+01 8.04956e+00 -8.58934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70001e+04 -1.77150e+04 -1.15294e+05 3.11120e+04 -8.41820e+04 Temperature Pressure (bar) Constr. rmsd 3.19533e+02 -6.25266e+01 2.06440e-04 DD step 1182999 load imb.: force 52.0% Step Time Lambda 1183000 23660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19888e+03 1.02876e+04 3.57401e+01 7.35618e+00 -8.67626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78286e+04 -1.78228e+04 -1.16884e+05 3.11955e+04 -8.56889e+04 Temperature Pressure (bar) Constr. rmsd 3.20390e+02 -5.40354e+01 1.96269e-04 DD step 1183999 load imb.: force 49.6% Step Time Lambda 1184000 23680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14038e+03 1.05320e+04 2.96458e+01 7.87397e+00 -8.69331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73665e+04 -1.78853e+04 -1.16475e+05 3.08899e+04 -8.55851e+04 Temperature Pressure (bar) Constr. rmsd 3.17252e+02 1.60039e+01 1.93483e-04 DD step 1184999 load imb.: force 46.0% Step Time Lambda 1185000 23700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99905e+03 1.05582e+04 3.40874e+01 5.10406e+00 -8.64376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75111e+04 -1.78575e+04 -1.16210e+05 3.12561e+04 -8.49535e+04 Temperature Pressure (bar) Constr. rmsd 3.21013e+02 1.15660e+01 1.90950e-04 DD step 1185999 load imb.: force 44.5% Step Time Lambda 1186000 23720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19611e+03 1.05332e+04 3.83356e+01 8.74412e+00 -8.69433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72476e+04 -1.77853e+04 -1.16200e+05 3.11572e+04 -8.50427e+04 Temperature Pressure (bar) Constr. rmsd 3.19998e+02 -4.99258e+01 1.88496e-04 DD step 1186999 load imb.: force 50.6% Step Time Lambda 1187000 23740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23976e+03 1.04237e+04 4.17917e+01 7.48398e+00 -8.66493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79192e+04 -1.78392e+04 -1.16695e+05 3.14240e+04 -8.52711e+04 Temperature Pressure (bar) Constr. rmsd 3.22737e+02 3.43256e+00 2.03421e-04 DD step 1187999 load imb.: force 42.6% Step Time Lambda 1188000 23760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22641e+03 1.05072e+04 3.88383e+01 5.87388e+00 -8.67488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76107e+04 -1.79452e+04 -1.16526e+05 3.14508e+04 -8.50755e+04 Temperature Pressure (bar) Constr. rmsd 3.23013e+02 6.18927e+01 1.96481e-04 DD step 1188999 load imb.: force 45.8% Step Time Lambda 1189000 23780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85162e+03 1.02836e+04 3.21520e+01 7.45302e+00 -8.65202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74447e+04 -1.76462e+04 -1.16436e+05 3.10802e+04 -8.53560e+04 Temperature Pressure (bar) Constr. rmsd 3.19207e+02 -6.21858e+01 1.84235e-04 DD step 1189999 load imb.: force 47.4% Step Time Lambda 1190000 23800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06234e+03 1.01946e+04 4.22041e+01 1.06230e+01 -8.68894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68860e+04 -1.75311e+04 -1.15997e+05 3.07863e+04 -8.52105e+04 Temperature Pressure (bar) Constr. rmsd 3.16188e+02 -5.73713e+01 1.87857e-04 DD step 1190999 load imb.: force 44.6% Step Time Lambda 1191000 23820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16000e+03 1.03185e+04 3.75628e+01 3.52372e+00 -8.67910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71020e+04 -1.76318e+04 -1.16005e+05 3.10328e+04 -8.49723e+04 Temperature Pressure (bar) Constr. rmsd 3.18720e+02 3.39487e+01 2.11098e-04 DD step 1191999 load imb.: force 47.1% Step Time Lambda 1192000 23840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25253e+03 1.03438e+04 3.98653e+01 4.12680e+00 -8.63808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72135e+04 -1.77963e+04 -1.15750e+05 3.18745e+04 -8.38758e+04 Temperature Pressure (bar) Constr. rmsd 3.27364e+02 4.23413e+01 2.11458e-04 DD step 1192999 load imb.: force 55.1% Step Time Lambda 1193000 23860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95661e+03 1.02472e+04 3.81138e+01 4.09507e+00 -8.67414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70883e+04 -1.78332e+04 -1.16417e+05 3.14952e+04 -8.49217e+04 Temperature Pressure (bar) Constr. rmsd 3.23468e+02 -2.25201e+01 1.94637e-04 DD step 1193999 load imb.: force 48.0% Step Time Lambda 1194000 23880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08796e+03 1.03308e+04 2.83591e+01 3.64153e+00 -8.64386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74532e+04 -1.79526e+04 -1.16394e+05 3.13890e+04 -8.50046e+04 Temperature Pressure (bar) Constr. rmsd 3.22378e+02 1.54028e+01 1.89429e-04 DD step 1194999 load imb.: force 50.9% Step Time Lambda 1195000 23900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09837e+03 1.03133e+04 3.42374e+01 5.12104e+00 -8.65651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72285e+04 -1.77217e+04 -1.16064e+05 3.13914e+04 -8.46728e+04 Temperature Pressure (bar) Constr. rmsd 3.22403e+02 -1.46107e+01 1.89932e-04 DD step 1195999 load imb.: force 46.7% Step Time Lambda 1196000 23920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12025e+03 1.05615e+04 3.33813e+01 6.96463e+00 -8.64571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77091e+04 -1.78688e+04 -1.16313e+05 3.10337e+04 -8.52793e+04 Temperature Pressure (bar) Constr. rmsd 3.18729e+02 9.72399e+01 1.93994e-04 DD step 1196999 load imb.: force 50.3% Step Time Lambda 1197000 23940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99216e+03 1.05388e+04 4.02886e+01 9.36630e+00 -8.66081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74842e+04 -1.77756e+04 -1.16287e+05 3.15114e+04 -8.47758e+04 Temperature Pressure (bar) Constr. rmsd 3.23635e+02 6.12360e+00 1.87627e-04 DD step 1197999 load imb.: force 45.9% Step Time Lambda 1198000 23960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97887e+03 1.04302e+04 2.43802e+01 6.19348e+00 -8.65205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71883e+04 -1.77771e+04 -1.16046e+05 3.16232e+04 -8.44232e+04 Temperature Pressure (bar) Constr. rmsd 3.24783e+02 -3.66534e+01 2.00977e-04 DD step 1198999 load imb.: force 47.1% Step Time Lambda 1199000 23980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18898e+03 1.04794e+04 2.57618e+01 5.62433e+00 -8.68393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72462e+04 -1.78257e+04 -1.16211e+05 3.10086e+04 -8.52028e+04 Temperature Pressure (bar) Constr. rmsd 3.18471e+02 -3.81772e+01 1.94598e-04 DD step 1199999 load imb.: force 47.8% Step Time Lambda 1200000 24000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13669e+03 1.04465e+04 2.16742e+01 1.14346e+01 -8.63929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74582e+04 -1.79112e+04 -1.16146e+05 3.07718e+04 -8.53743e+04 Temperature Pressure (bar) Constr. rmsd 3.16039e+02 3.27745e+01 1.97406e-04 DD step 1200999 load imb.: force 46.7% Step Time Lambda 1201000 24020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10242e+03 1.03350e+04 3.14622e+01 7.87808e+00 -8.74333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74992e+04 -1.77295e+04 -1.17185e+05 3.08262e+04 -8.63590e+04 Temperature Pressure (bar) Constr. rmsd 3.16598e+02 -2.14626e+01 1.85828e-04 DD step 1201999 load imb.: force 46.3% Step Time Lambda 1202000 24040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23719e+03 1.01222e+04 3.71704e+01 6.99825e+00 -8.63617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70294e+04 -1.77797e+04 -1.15767e+05 3.12530e+04 -8.45142e+04 Temperature Pressure (bar) Constr. rmsd 3.20981e+02 3.23927e+01 1.97516e-04 DD step 1202999 load imb.: force 52.3% Step Time Lambda 1203000 24060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16755e+03 1.02227e+04 3.36551e+01 5.22092e+00 -8.66915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78575e+04 -1.79161e+04 -1.17036e+05 3.12222e+04 -8.58139e+04 Temperature Pressure (bar) Constr. rmsd 3.20664e+02 4.84109e+01 1.95246e-04 DD step 1203999 load imb.: force 46.5% Step Time Lambda 1204000 24080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99885e+03 1.03858e+04 5.68813e+01 1.11829e+01 -8.69302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70027e+04 -1.77376e+04 -1.16218e+05 3.09789e+04 -8.52389e+04 Temperature Pressure (bar) Constr. rmsd 3.18166e+02 2.11179e+01 1.82758e-04 DD step 1204999 load imb.: force 47.1% Step Time Lambda 1205000 24100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27248e+03 1.05084e+04 3.09318e+01 4.11133e+00 -8.67809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73355e+04 -1.80048e+04 -1.16305e+05 3.11437e+04 -8.51615e+04 Temperature Pressure (bar) Constr. rmsd 3.19859e+02 -3.64229e+01 2.07501e-04 DD step 1205999 load imb.: force 45.0% Step Time Lambda 1206000 24120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01509e+03 1.05050e+04 3.21484e+01 3.38826e+00 -8.66770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75113e+04 -1.77827e+04 -1.16415e+05 3.11874e+04 -8.52280e+04 Temperature Pressure (bar) Constr. rmsd 3.20307e+02 7.40069e+01 1.79468e-04 DD step 1206999 load imb.: force 49.8% Step Time Lambda 1207000 24140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98161e+03 1.03658e+04 3.70452e+01 5.79964e+00 -8.67615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75874e+04 -1.77435e+04 -1.16702e+05 3.15149e+04 -8.51872e+04 Temperature Pressure (bar) Constr. rmsd 3.23671e+02 -4.66353e+01 1.99733e-04 DD step 1207999 load imb.: force 47.8% Step Time Lambda 1208000 24160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84681e+03 1.05880e+04 5.58905e+01 4.06934e+00 -8.68602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71378e+04 -1.76282e+04 -1.16131e+05 3.08365e+04 -8.52949e+04 Temperature Pressure (bar) Constr. rmsd 3.16704e+02 2.35559e+01 2.01289e-04 DD step 1208999 load imb.: force 44.0% Step Time Lambda 1209000 24180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39997e+03 1.02861e+04 3.83600e+01 3.52872e+00 -8.67481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77020e+04 -1.79584e+04 -1.16681e+05 3.10202e+04 -8.56604e+04 Temperature Pressure (bar) Constr. rmsd 3.18590e+02 2.55332e+01 2.00773e-04 DD step 1209999 load imb.: force 45.8% Step Time Lambda 1210000 24200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28535e+03 1.03993e+04 5.89347e+01 8.50072e+00 -8.70010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70794e+04 -1.78095e+04 -1.16138e+05 3.09797e+04 -8.51581e+04 Temperature Pressure (bar) Constr. rmsd 3.18175e+02 -4.89847e+01 1.85535e-04 DD step 1210999 load imb.: force 44.8% Step Time Lambda 1211000 24220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87854e+03 1.03640e+04 3.52711e+01 1.43165e+00 -8.64956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71487e+04 -1.76248e+04 -1.15990e+05 3.12077e+04 -8.47822e+04 Temperature Pressure (bar) Constr. rmsd 3.20516e+02 5.08811e-01 1.88846e-04 DD step 1211999 load imb.: force 48.0% Step Time Lambda 1212000 24240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17044e+03 1.05360e+04 3.79539e+01 1.90163e+00 -8.72479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75651e+04 -1.79441e+04 -1.17011e+05 3.16768e+04 -8.53339e+04 Temperature Pressure (bar) Constr. rmsd 3.25334e+02 6.10924e+01 2.03243e-04 DD step 1212999 load imb.: force 46.7% Step Time Lambda 1213000 24260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13586e+03 1.03675e+04 5.56624e+01 7.04049e+00 -8.70752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70886e+04 -1.75775e+04 -1.16175e+05 3.15157e+04 -8.46596e+04 Temperature Pressure (bar) Constr. rmsd 3.23679e+02 -2.87351e+01 1.85180e-04 DD step 1213999 load imb.: force 48.8% Step Time Lambda 1214000 24280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06485e+03 1.04359e+04 4.25166e+01 5.70000e+00 -8.68181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73935e+04 -1.78712e+04 -1.16534e+05 3.16077e+04 -8.49261e+04 Temperature Pressure (bar) Constr. rmsd 3.24624e+02 5.08726e-01 2.18418e-04 DD step 1214999 load imb.: force 44.1% Step Time Lambda 1215000 24300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15670e+03 1.03900e+04 2.43079e+01 4.03642e+00 -8.71289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72578e+04 -1.77325e+04 -1.16544e+05 3.10885e+04 -8.54556e+04 Temperature Pressure (bar) Constr. rmsd 3.19292e+02 1.05163e+02 1.99325e-04 DD step 1215999 load imb.: force 47.1% Step Time Lambda 1216000 24320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12203e+03 1.05713e+04 3.49416e+01 4.16302e+00 -8.63896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76428e+04 -1.78868e+04 -1.16187e+05 3.14117e+04 -8.47751e+04 Temperature Pressure (bar) Constr. rmsd 3.22612e+02 3.06518e+01 1.91819e-04 DD step 1216999 load imb.: force 42.4% Step Time Lambda 1217000 24340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79978e+03 1.04115e+04 5.96406e+01 7.05796e+00 -8.58345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74968e+04 -1.75253e+04 -1.15579e+05 3.19664e+04 -8.36123e+04 Temperature Pressure (bar) Constr. rmsd 3.28308e+02 -2.49573e+01 2.02976e-04 DD step 1217999 load imb.: force 50.1% Step Time Lambda 1218000 24360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99240e+03 1.01264e+04 3.51085e+01 5.99166e+00 -8.67234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72127e+04 -1.74587e+04 -1.16235e+05 3.08585e+04 -8.53765e+04 Temperature Pressure (bar) Constr. rmsd 3.16929e+02 4.36345e+01 1.91674e-04 DD step 1218999 load imb.: force 41.7% Step Time Lambda 1219000 24380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09560e+03 1.02195e+04 4.50909e+01 8.51544e+00 -8.70304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69884e+04 -1.77824e+04 -1.16432e+05 3.12065e+04 -8.52260e+04 Temperature Pressure (bar) Constr. rmsd 3.20504e+02 -2.99591e+01 1.96484e-04 DD step 1219999 load imb.: force 46.9% Step Time Lambda 1220000 24400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09071e+03 1.04510e+04 3.44107e+01 4.94875e+00 -8.63084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74131e+04 -1.78307e+04 -1.15971e+05 3.12127e+04 -8.47583e+04 Temperature Pressure (bar) Constr. rmsd 3.20567e+02 -5.79245e+01 1.89136e-04 DD step 1220999 load imb.: force 51.4% Step Time Lambda 1221000 24420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05299e+03 1.03900e+04 4.00149e+01 1.42883e+00 -8.63201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75572e+04 -1.77500e+04 -1.16143e+05 3.15665e+04 -8.45764e+04 Temperature Pressure (bar) Constr. rmsd 3.24201e+02 -2.36896e+01 2.02949e-04 DD step 1221999 load imb.: force 48.7% Step Time Lambda 1222000 24440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08210e+03 1.03726e+04 3.42968e+01 2.18308e+00 -8.70318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72622e+04 -1.77600e+04 -1.16563e+05 3.10957e+04 -8.54672e+04 Temperature Pressure (bar) Constr. rmsd 3.19366e+02 -4.38975e+01 1.90780e-04 DD step 1222999 load imb.: force 42.5% Step Time Lambda 1223000 24460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93687e+03 1.01457e+04 3.98039e+01 5.01570e+00 -8.70146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69487e+04 -1.75900e+04 -1.16426e+05 3.12126e+04 -8.52133e+04 Temperature Pressure (bar) Constr. rmsd 3.20566e+02 -1.02780e+02 1.83835e-04 DD step 1223999 load imb.: force 43.2% Step Time Lambda 1224000 24480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00884e+03 1.02487e+04 2.89865e+01 2.60227e+00 -8.64072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69929e+04 -1.78135e+04 -1.15925e+05 3.12283e+04 -8.46962e+04 Temperature Pressure (bar) Constr. rmsd 3.20728e+02 2.54489e+01 1.96494e-04 DD step 1224999 load imb.: force 43.1% Step Time Lambda 1225000 24500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15226e+03 1.03601e+04 3.58539e+01 5.99246e+00 -8.71491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69357e+04 -1.76732e+04 -1.16204e+05 3.14172e+04 -8.47866e+04 Temperature Pressure (bar) Constr. rmsd 3.22667e+02 6.83615e+00 2.08726e-04 DD step 1225999 load imb.: force 49.2% Step Time Lambda 1226000 24520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07030e+03 1.05718e+04 4.83061e+01 4.59066e+00 -8.64015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77322e+04 -1.78162e+04 -1.16255e+05 3.11918e+04 -8.50631e+04 Temperature Pressure (bar) Constr. rmsd 3.20352e+02 2.43983e+00 2.01678e-04 DD step 1226999 load imb.: force 46.6% Step Time Lambda 1227000 24540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19775e+03 1.01544e+04 3.66539e+01 5.58671e+00 -8.70312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70801e+04 -1.78254e+04 -1.16542e+05 3.07356e+04 -8.58066e+04 Temperature Pressure (bar) Constr. rmsd 3.15668e+02 1.47603e+01 1.80880e-04 DD step 1227999 load imb.: force 46.2% Step Time Lambda 1228000 24560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05515e+03 1.05392e+04 3.87240e+01 2.00612e+01 -8.64233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77639e+04 -1.79455e+04 -1.16480e+05 3.12362e+04 -8.52434e+04 Temperature Pressure (bar) Constr. rmsd 3.20808e+02 -3.27000e+00 1.98656e-04 DD step 1228999 load imb.: force 47.2% Step Time Lambda 1229000 24580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35430e+03 1.01741e+04 5.02069e+01 2.08740e+00 -8.64383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74913e+04 -1.81119e+04 -1.16461e+05 3.08282e+04 -8.56326e+04 Temperature Pressure (bar) Constr. rmsd 3.16618e+02 1.44017e+01 1.98933e-04 DD step 1229999 load imb.: force 44.9% Step Time Lambda 1230000 24600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14154e+03 1.03716e+04 3.76430e+01 6.28866e+00 -8.70686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70382e+04 -1.77061e+04 -1.16256e+05 3.07313e+04 -8.55246e+04 Temperature Pressure (bar) Constr. rmsd 3.15623e+02 -4.79440e+01 1.87761e-04 DD step 1230999 load imb.: force 49.3% Step Time Lambda 1231000 24620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00857e+03 1.04860e+04 5.60783e+01 2.95842e+00 -8.60541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76019e+04 -1.79984e+04 -1.16101e+05 3.09256e+04 -8.51752e+04 Temperature Pressure (bar) Constr. rmsd 3.17619e+02 -2.38434e+01 1.87652e-04 DD step 1231999 load imb.: force 47.9% Step Time Lambda 1232000 24640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16962e+03 1.00485e+04 5.44651e+01 2.84492e+00 -8.68148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67056e+04 -1.76789e+04 -1.15924e+05 3.12662e+04 -8.46577e+04 Temperature Pressure (bar) Constr. rmsd 3.21117e+02 -4.19315e+01 1.92670e-04 DD step 1232999 load imb.: force 49.0% Step Time Lambda 1233000 24660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14885e+03 1.03220e+04 3.78928e+01 2.35009e+00 -8.71359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72496e+04 -1.78146e+04 -1.16689e+05 3.09013e+04 -8.57878e+04 Temperature Pressure (bar) Constr. rmsd 3.17369e+02 7.58562e+01 1.87104e-04 DD step 1233999 load imb.: force 45.8% Step Time Lambda 1234000 24680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18308e+03 1.02203e+04 4.03970e+01 1.15292e+01 -8.65098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71069e+04 -1.77629e+04 -1.15924e+05 3.08357e+04 -8.50886e+04 Temperature Pressure (bar) Constr. rmsd 3.16695e+02 2.03906e+01 1.96277e-04 DD step 1234999 load imb.: force 45.2% Step Time Lambda 1235000 24700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95823e+03 1.02411e+04 2.89969e+01 6.44649e+00 -8.68774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69177e+04 -1.76824e+04 -1.16243e+05 3.11653e+04 -8.50774e+04 Temperature Pressure (bar) Constr. rmsd 3.20081e+02 5.94698e+00 2.03373e-04 DD step 1235999 load imb.: force 45.4% Step Time Lambda 1236000 24720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13007e+03 1.03484e+04 2.89796e+01 1.14100e+01 -8.70249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76703e+04 -1.78494e+04 -1.17026e+05 3.09916e+04 -8.60342e+04 Temperature Pressure (bar) Constr. rmsd 3.18296e+02 5.87736e+01 1.96613e-04 DD step 1236999 load imb.: force 51.5% Step Time Lambda 1237000 24740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07153e+03 1.02859e+04 3.82137e+01 2.08548e+00 -8.66925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75682e+04 -1.78198e+04 -1.16683e+05 3.12629e+04 -8.54199e+04 Temperature Pressure (bar) Constr. rmsd 3.21083e+02 -3.52163e+01 1.91546e-04 DD step 1237999 load imb.: force 42.9% Step Time Lambda 1238000 24760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14430e+03 1.02026e+04 2.02313e+01 1.00122e+01 -8.64272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68456e+04 -1.77139e+04 -1.15609e+05 3.13871e+04 -8.42223e+04 Temperature Pressure (bar) Constr. rmsd 3.22359e+02 1.64480e+01 1.93747e-04 DD step 1238999 load imb.: force 47.3% Step Time Lambda 1239000 24780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12903e+03 1.03157e+04 4.19805e+01 5.91519e+00 -8.71200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74024e+04 -1.77411e+04 -1.16771e+05 3.16567e+04 -8.51142e+04 Temperature Pressure (bar) Constr. rmsd 3.25127e+02 8.30210e+01 1.94257e-04 DD step 1239999 load imb.: force 45.5% Step Time Lambda 1240000 24800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05606e+03 1.01727e+04 2.89060e+01 3.70324e+00 -8.65367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75497e+04 -1.77371e+04 -1.16562e+05 3.13485e+04 -8.52135e+04 Temperature Pressure (bar) Constr. rmsd 3.21962e+02 4.46632e+01 1.98474e-04 DD step 1240999 load imb.: force 43.0% Step Time Lambda 1241000 24820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94939e+03 1.03330e+04 5.41207e+01 5.70339e+00 -8.64510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69727e+04 -1.76210e+04 -1.15702e+05 3.15487e+04 -8.41537e+04 Temperature Pressure (bar) Constr. rmsd 3.24019e+02 -5.85887e+01 2.11804e-04 DD step 1241999 load imb.: force 48.1% Step Time Lambda 1242000 24840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95865e+03 1.04335e+04 4.76226e+01 5.39371e+00 -8.65446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69775e+04 -1.77580e+04 -1.15835e+05 3.14594e+04 -8.43756e+04 Temperature Pressure (bar) Constr. rmsd 3.23101e+02 -3.11280e+01 2.00048e-04 DD step 1242999 load imb.: force 49.8% Step Time Lambda 1243000 24860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01224e+03 1.02479e+04 5.05613e+01 6.04657e+00 -8.58850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76273e+04 -1.78603e+04 -1.16056e+05 3.08301e+04 -8.52257e+04 Temperature Pressure (bar) Constr. rmsd 3.16638e+02 -3.76382e+01 1.86580e-04 DD step 1243999 load imb.: force 49.3% Step Time Lambda 1244000 24880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00886e+03 1.03125e+04 2.16565e+01 4.15984e+00 -8.56170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69161e+04 -1.77670e+04 -1.14953e+05 3.13436e+04 -8.36094e+04 Temperature Pressure (bar) Constr. rmsd 3.21911e+02 -1.80514e+01 1.99661e-04 DD step 1244999 load imb.: force 44.3% Step Time Lambda 1245000 24900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19194e+03 1.04204e+04 3.25621e+01 5.61426e+00 -8.66167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71996e+04 -1.77790e+04 -1.15945e+05 3.11271e+04 -8.48176e+04 Temperature Pressure (bar) Constr. rmsd 3.19688e+02 -6.78418e+01 1.94983e-04 DD step 1245999 load imb.: force 45.3% Step Time Lambda 1246000 24920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81103e+03 1.03790e+04 3.81219e+01 4.10966e+00 -8.67799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70317e+04 -1.76547e+04 -1.16234e+05 3.16596e+04 -8.45744e+04 Temperature Pressure (bar) Constr. rmsd 3.25157e+02 -3.29140e+01 1.86886e-04 DD step 1246999 load imb.: force 45.6% Step Time Lambda 1247000 24940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.73515e+03 1.01307e+04 2.87030e+01 4.22165e+00 -8.68828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65510e+04 -1.74606e+04 -1.15996e+05 3.10250e+04 -8.49706e+04 Temperature Pressure (bar) Constr. rmsd 3.18640e+02 -3.59912e+01 2.06341e-04 DD step 1247999 load imb.: force 51.5% Step Time Lambda 1248000 24960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.74946e+03 1.04773e+04 4.29349e+01 7.18148e+00 -8.68017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73604e+04 -1.77015e+04 -1.16587e+05 3.09936e+04 -8.55931e+04 Temperature Pressure (bar) Constr. rmsd 3.18317e+02 2.95483e+01 2.02381e-04 DD step 1248999 load imb.: force 47.6% Step Time Lambda 1249000 24980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16369e+03 1.02106e+04 3.86569e+01 6.96867e+00 -8.65565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70476e+04 -1.76762e+04 -1.15860e+05 3.11838e+04 -8.46766e+04 Temperature Pressure (bar) Constr. rmsd 3.20271e+02 -6.07695e+01 1.87124e-04 DD step 1249999 load imb.: force 45.3% Step Time Lambda 1250000 25000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90977e+03 1.03983e+04 5.00839e+01 1.87497e+00 -8.70062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70092e+04 -1.77691e+04 -1.16424e+05 3.10966e+04 -8.53278e+04 Temperature Pressure (bar) Constr. rmsd 3.19375e+02 -7.19004e+01 1.91216e-04 DD step 1250999 load imb.: force 46.2% Step Time Lambda 1251000 25020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05469e+03 1.03475e+04 4.94067e+01 1.41060e+00 -8.63901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75087e+04 -1.77197e+04 -1.16166e+05 3.14174e+04 -8.47481e+04 Temperature Pressure (bar) Constr. rmsd 3.22670e+02 -4.50169e+01 2.11776e-04 DD step 1251999 load imb.: force 43.1% Step Time Lambda 1252000 25040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29586e+03 1.02718e+04 3.87446e+01 3.36054e+00 -8.65995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72948e+04 -1.77903e+04 -1.16075e+05 3.08250e+04 -8.52498e+04 Temperature Pressure (bar) Constr. rmsd 3.16586e+02 1.15638e+02 1.84276e-04 DD step 1252999 load imb.: force 44.1% Step Time Lambda 1253000 25060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16453e+03 1.02627e+04 3.66435e+01 7.13808e+00 -8.75418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67893e+04 -1.76568e+04 -1.16517e+05 3.12830e+04 -8.52338e+04 Temperature Pressure (bar) Constr. rmsd 3.21289e+02 6.38549e+01 1.90870e-04 DD step 1253999 load imb.: force 43.2% Step Time Lambda 1254000 25080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24661e+03 1.05365e+04 4.55003e+01 8.98213e+00 -8.70610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79802e+04 -1.81027e+04 -1.17306e+05 3.09993e+04 -8.63069e+04 Temperature Pressure (bar) Constr. rmsd 3.18376e+02 1.25384e+01 1.81849e-04 DD step 1254999 load imb.: force 44.4% Step Time Lambda 1255000 25100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20716e+03 1.02378e+04 4.41801e+01 4.90714e+00 -8.68626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72350e+04 -1.78346e+04 -1.16438e+05 3.15804e+04 -8.48578e+04 Temperature Pressure (bar) Constr. rmsd 3.24344e+02 9.85037e+01 1.98422e-04 DD step 1255999 load imb.: force 48.8% Step Time Lambda 1256000 25120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29095e+03 1.04266e+04 4.90753e+01 4.84210e+00 -8.72297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75126e+04 -1.79789e+04 -1.16950e+05 3.10971e+04 -8.58527e+04 Temperature Pressure (bar) Constr. rmsd 3.19380e+02 5.07424e+01 2.09463e-04 DD step 1256999 load imb.: force 47.2% Step Time Lambda 1257000 25140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21559e+03 1.01491e+04 4.97474e+01 8.92808e+00 -8.69163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70894e+04 -1.78710e+04 -1.16453e+05 3.13173e+04 -8.51361e+04 Temperature Pressure (bar) Constr. rmsd 3.21642e+02 -4.67204e+01 1.94177e-04 DD step 1257999 load imb.: force 47.1% Step Time Lambda 1258000 25160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40032e+03 1.05314e+04 5.77816e+01 7.22864e+00 -8.69423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81394e+04 -1.80353e+04 -1.17120e+05 3.12427e+04 -8.58775e+04 Temperature Pressure (bar) Constr. rmsd 3.20875e+02 2.87330e+01 2.16649e-04 DD step 1258999 load imb.: force 48.7% Step Time Lambda 1259000 25180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17132e+03 1.03412e+04 5.86507e+01 7.48122e+00 -8.71813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71715e+04 -1.79131e+04 -1.16687e+05 3.15289e+04 -8.51584e+04 Temperature Pressure (bar) Constr. rmsd 3.23815e+02 3.96179e+01 2.01352e-04 DD step 1259999 load imb.: force 42.9% Step Time Lambda 1260000 25200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24779e+03 1.01952e+04 4.04694e+01 3.23501e+00 -8.68562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76273e+04 -1.77885e+04 -1.16785e+05 3.12967e+04 -8.54885e+04 Temperature Pressure (bar) Constr. rmsd 3.21430e+02 9.53429e+01 1.98262e-04 DD step 1260999 load imb.: force 47.0% Step Time Lambda 1261000 25220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39030e+03 1.03024e+04 5.47526e+01 2.75978e+00 -8.71234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71870e+04 -1.78717e+04 -1.16432e+05 3.14908e+04 -8.49412e+04 Temperature Pressure (bar) Constr. rmsd 3.23423e+02 -2.53279e+01 2.07362e-04 DD step 1261999 load imb.: force 44.3% Step Time Lambda 1262000 25240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13067e+03 1.03901e+04 4.07938e+01 4.37693e+00 -8.67251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78391e+04 -1.79531e+04 -1.16951e+05 3.09606e+04 -8.59909e+04 Temperature Pressure (bar) Constr. rmsd 3.17978e+02 1.53512e+01 1.97595e-04 DD step 1262999 load imb.: force 46.5% Step Time Lambda 1263000 25260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98888e+03 1.03559e+04 3.68205e+01 3.14052e+00 -8.74864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80011e+04 -1.78891e+04 -1.17992e+05 3.14835e+04 -8.65084e+04 Temperature Pressure (bar) Constr. rmsd 3.23349e+02 -6.20300e+01 2.04312e-04 DD step 1263999 load imb.: force 44.6% Step Time Lambda 1264000 25280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06062e+03 1.02794e+04 3.27016e+01 7.10909e+00 -8.66679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73509e+04 -1.76691e+04 -1.16308e+05 3.15064e+04 -8.48017e+04 Temperature Pressure (bar) Constr. rmsd 3.23584e+02 3.87075e+01 1.93481e-04 DD step 1264999 load imb.: force 48.0% Step Time Lambda 1265000 25300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11300e+03 1.02563e+04 6.23928e+01 1.09490e+01 -8.67125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83017e+04 -1.79404e+04 -1.17512e+05 3.15936e+04 -8.59184e+04 Temperature Pressure (bar) Constr. rmsd 3.24479e+02 1.18627e+02 2.14952e-04 DD step 1265999 load imb.: force 45.7% Step Time Lambda 1266000 25320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26200e+03 1.01881e+04 4.57995e+01 7.72400e+00 -8.72234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72490e+04 -1.78047e+04 -1.16773e+05 3.14272e+04 -8.53463e+04 Temperature Pressure (bar) Constr. rmsd 3.22770e+02 -6.77439e+01 1.92524e-04 DD step 1266999 load imb.: force 44.4% Step Time Lambda 1267000 25340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09891e+03 1.01632e+04 4.16925e+01 8.13591e+00 -8.69163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70122e+04 -1.78347e+04 -1.16451e+05 3.09559e+04 -8.54954e+04 Temperature Pressure (bar) Constr. rmsd 3.17930e+02 1.43417e+01 1.93931e-04 DD step 1267999 load imb.: force 45.2% Step Time Lambda 1268000 25360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32447e+03 1.02676e+04 3.80269e+01 1.04592e+01 -8.70006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70227e+04 -1.76543e+04 -1.16037e+05 3.18089e+04 -8.42281e+04 Temperature Pressure (bar) Constr. rmsd 3.26690e+02 -6.95464e+00 1.98329e-04 DD step 1268999 load imb.: force 46.9% Step Time Lambda 1269000 25380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37956e+03 1.05257e+04 5.82133e+01 2.08792e+00 -8.72581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75135e+04 -1.79019e+04 -1.16708e+05 3.20736e+04 -8.46345e+04 Temperature Pressure (bar) Constr. rmsd 3.29409e+02 -2.33525e+01 2.07532e-04 DD step 1269999 load imb.: force 47.9% Step Time Lambda 1270000 25400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88958e+03 1.04428e+04 3.33008e+01 4.70156e+00 -8.74018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74441e+04 -1.77670e+04 -1.17243e+05 3.16434e+04 -8.55992e+04 Temperature Pressure (bar) Constr. rmsd 3.24991e+02 -3.76243e+01 1.86748e-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) 4.84501e+03 1.02381e+04 4.41845e+01 1.03905e+01 -8.71450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76004e+04 -1.77551e+04 -1.17363e+05 3.13216e+04 -8.60413e+04 Temperature Pressure (bar) Constr. rmsd 3.21686e+02 -3.30733e+00 2.11084e-04 DD step 1271999 load imb.: force 43.8% Step Time Lambda 1272000 25440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07796e+03 1.00799e+04 3.13803e+01 7.19359e+00 -8.76374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69625e+04 -1.77106e+04 -1.17114e+05 3.15437e+04 -8.55702e+04 Temperature Pressure (bar) Constr. rmsd 3.23967e+02 -9.80118e+01 2.00337e-04 DD step 1272999 load imb.: force 43.4% Step Time Lambda 1273000 25460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90085e+03 1.03275e+04 3.96502e+01 4.23319e+00 -8.73584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73210e+04 -1.76472e+04 -1.17054e+05 3.15967e+04 -8.54577e+04 Temperature Pressure (bar) Constr. rmsd 3.24511e+02 -2.63231e+01 2.21323e-04 DD step 1273999 load imb.: force 42.5% Step Time Lambda 1274000 25480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11682e+03 1.03427e+04 5.87603e+01 2.56311e+00 -8.75915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71814e+04 -1.77314e+04 -1.16984e+05 3.14109e+04 -8.55726e+04 Temperature Pressure (bar) Constr. rmsd 3.22603e+02 -7.48616e+01 1.93248e-04 DD step 1274999 load imb.: force 44.8% Step Time Lambda 1275000 25500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00214e+03 1.03940e+04 3.77676e+01 9.37090e+00 -8.68966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74806e+04 -1.78441e+04 -1.16778e+05 3.11030e+04 -8.56751e+04 Temperature Pressure (bar) Constr. rmsd 3.19440e+02 1.44280e+01 1.91990e-04 DD step 1275999 load imb.: force 44.7% Step Time Lambda 1276000 25520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07902e+03 1.05292e+04 2.67521e+01 8.18887e+00 -8.70011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79666e+04 -1.79582e+04 -1.17283e+05 3.06240e+04 -8.66588e+04 Temperature Pressure (bar) Constr. rmsd 3.14521e+02 6.02271e+01 1.80161e-04 DD step 1276999 load imb.: force 43.2% Step Time Lambda 1277000 25540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28684e+03 1.02685e+04 8.06201e+01 4.98216e+00 -8.73529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74388e+04 -1.78777e+04 -1.17028e+05 3.16341e+04 -8.53943e+04 Temperature Pressure (bar) Constr. rmsd 3.24896e+02 9.81617e+00 2.01079e-04 DD step 1277999 load imb.: force 45.5% Step Time Lambda 1278000 25560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34853e+03 1.03935e+04 2.31054e+01 1.92607e+00 -8.73214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80248e+04 -1.79598e+04 -1.17539e+05 3.08102e+04 -8.67288e+04 Temperature Pressure (bar) Constr. rmsd 3.16433e+02 -6.42047e-01 2.03425e-04 DD step 1278999 load imb.: force 45.8% Step Time Lambda 1279000 25580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01728e+03 1.02522e+04 4.10931e+01 9.45017e-01 -8.74524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74387e+04 -1.76978e+04 -1.17277e+05 3.11751e+04 -8.61024e+04 Temperature Pressure (bar) Constr. rmsd 3.20181e+02 -6.81028e+01 1.90755e-04 DD step 1279999 load imb.: force 45.1% Step Time Lambda 1280000 25600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93378e+03 1.03011e+04 3.54799e+01 9.59885e+00 -8.73533e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73925e+04 -1.78469e+04 -1.17313e+05 3.10408e+04 -8.62720e+04 Temperature Pressure (bar) Constr. rmsd 3.18801e+02 1.64512e+01 1.87788e-04 DD step 1280999 load imb.: force 43.8% Step Time Lambda 1281000 25620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37513e+03 1.01827e+04 4.63935e+01 7.63323e+00 -8.76039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73306e+04 -1.79221e+04 -1.17245e+05 3.10400e+04 -8.62047e+04 Temperature Pressure (bar) Constr. rmsd 3.18794e+02 -2.41536e+01 1.99402e-04 DD step 1281999 load imb.: force 47.2% Step Time Lambda 1282000 25640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00596e+03 1.03459e+04 3.72316e+01 8.66291e+00 -8.73700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77898e+04 -1.77274e+04 -1.17489e+05 3.14548e+04 -8.60347e+04 Temperature Pressure (bar) Constr. rmsd 3.23053e+02 5.16736e+01 1.99758e-04 DD step 1282999 load imb.: force 43.8% Step Time Lambda 1283000 25660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06861e+03 1.04168e+04 5.60986e+01 1.19191e+01 -8.75802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79177e+04 -1.76622e+04 -1.17607e+05 3.17404e+04 -8.58663e+04 Temperature Pressure (bar) Constr. rmsd 3.25987e+02 8.11466e+01 1.88763e-04 DD step 1283999 load imb.: force 46.8% Step Time Lambda 1284000 25680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18563e+03 1.01716e+04 3.64003e+01 1.34134e+01 -8.67340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69501e+04 -1.77873e+04 -1.16064e+05 3.10244e+04 -8.50400e+04 Temperature Pressure (bar) Constr. rmsd 3.18633e+02 -5.60339e+01 1.90762e-04 DD step 1284999 load imb.: force 45.8% Step Time Lambda 1285000 25700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20419e+03 1.00704e+04 3.98805e+01 3.21666e+00 -8.71772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73522e+04 -1.77057e+04 -1.16917e+05 3.13926e+04 -8.55247e+04 Temperature Pressure (bar) Constr. rmsd 3.22415e+02 -2.12383e+01 2.08691e-04 DD step 1285999 load imb.: force 41.9% Step Time Lambda 1286000 25720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97426e+03 1.02468e+04 3.46202e+01 1.05785e+01 -8.72415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69927e+04 -1.76405e+04 -1.16608e+05 3.12222e+04 -8.53862e+04 Temperature Pressure (bar) Constr. rmsd 3.20665e+02 -2.72432e+00 1.99156e-04 DD step 1286999 load imb.: force 46.1% Step Time Lambda 1287000 25740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01291e+03 1.03264e+04 6.33029e+01 8.60964e+00 -8.68371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79283e+04 -1.79503e+04 -1.17305e+05 3.14817e+04 -8.58228e+04 Temperature Pressure (bar) Constr. rmsd 3.23330e+02 6.47930e+01 1.97068e-04 DD step 1287999 load imb.: force 48.2% Step Time Lambda 1288000 25760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07709e+03 1.04197e+04 3.32747e+01 1.24782e+00 -8.65175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73430e+04 -1.78288e+04 -1.16158e+05 3.16872e+04 -8.44707e+04 Temperature Pressure (bar) Constr. rmsd 3.25441e+02 -5.81763e+01 2.06332e-04 DD step 1288999 load imb.: force 47.7% Step Time Lambda 1289000 25780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01135e+03 1.04543e+04 5.16323e+01 1.07381e+01 -8.70194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76365e+04 -1.78489e+04 -1.16977e+05 3.12904e+04 -8.56864e+04 Temperature Pressure (bar) Constr. rmsd 3.21366e+02 -4.84736e+00 1.91978e-04 DD step 1289999 load imb.: force 45.6% Step Time Lambda 1290000 25800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42402e+03 1.02324e+04 2.32444e+01 3.85787e+00 -8.74426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80116e+04 -1.80591e+04 -1.17830e+05 3.08466e+04 -8.69831e+04 Temperature Pressure (bar) Constr. rmsd 3.16808e+02 4.54999e+01 1.79240e-04 DD step 1290999 load imb.: force 44.9% Step Time Lambda 1291000 25820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05704e+03 1.03831e+04 2.12813e+01 4.31001e+00 -8.75151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73875e+04 -1.77960e+04 -1.17233e+05 3.13493e+04 -8.58836e+04 Temperature Pressure (bar) Constr. rmsd 3.21970e+02 1.07134e+02 1.89583e-04 DD step 1291999 load imb.: force 43.3% Step Time Lambda 1292000 25840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01749e+03 1.04477e+04 3.32981e+01 4.22554e+00 -8.68786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79334e+04 -1.79891e+04 -1.17298e+05 3.10141e+04 -8.62843e+04 Temperature Pressure (bar) Constr. rmsd 3.18528e+02 3.34198e+01 1.93718e-04 DD step 1292999 load imb.: force 43.6% Step Time Lambda 1293000 25860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80053e+03 1.04042e+04 4.85689e+01 3.83340e+00 -8.73656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74998e+04 -1.77136e+04 -1.17322e+05 3.13106e+04 -8.60113e+04 Temperature Pressure (bar) Constr. rmsd 3.21573e+02 9.70376e+01 1.84393e-04 DD step 1293999 load imb.: force 45.1% Step Time Lambda 1294000 25880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03755e+03 1.03666e+04 4.22043e+01 4.92236e+00 -8.74482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74179e+04 -1.78281e+04 -1.17243e+05 3.16997e+04 -8.55431e+04 Temperature Pressure (bar) Constr. rmsd 3.25569e+02 -7.40624e+01 1.88683e-04 DD step 1294999 load imb.: force 43.2% Step Time Lambda 1295000 25900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29005e+03 1.03229e+04 5.08280e+01 4.26084e+00 -8.76852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75553e+04 -1.79160e+04 -1.17488e+05 3.16622e+04 -8.58263e+04 Temperature Pressure (bar) Constr. rmsd 3.25184e+02 -1.04109e+01 2.03185e-04 DD step 1295999 load imb.: force 44.8% Step Time Lambda 1296000 25920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99243e+03 1.01021e+04 3.46494e+01 1.05415e+01 -8.72942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70910e+04 -1.76981e+04 -1.16944e+05 3.09658e+04 -8.59779e+04 Temperature Pressure (bar) Constr. rmsd 3.18032e+02 2.36996e+01 1.84334e-04 DD step 1296999 load imb.: force 51.3% Step Time Lambda 1297000 25940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03911e+03 1.01163e+04 4.53878e+01 3.94079e+00 -8.69783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70420e+04 -1.78308e+04 -1.16646e+05 3.14463e+04 -8.52000e+04 Temperature Pressure (bar) Constr. rmsd 3.22967e+02 -6.48288e+01 1.79593e-04 DD step 1297999 load imb.: force 41.8% Step Time Lambda 1298000 25960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22877e+03 1.02118e+04 5.20443e+01 5.51566e+00 -8.76444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76169e+04 -1.78874e+04 -1.17651e+05 3.11581e+04 -8.64925e+04 Temperature Pressure (bar) Constr. rmsd 3.20007e+02 1.34404e+02 2.02612e-04 DD step 1298999 load imb.: force 49.5% Step Time Lambda 1299000 25980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17346e+03 1.02995e+04 5.22113e+01 1.32247e+01 -8.81550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75000e+04 -1.78545e+04 -1.17971e+05 3.09802e+04 -8.69908e+04 Temperature Pressure (bar) Constr. rmsd 3.18179e+02 1.37705e+02 1.93941e-04 DD step 1299999 load imb.: force 45.9% Step Time Lambda 1300000 26000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95774e+03 1.03735e+04 3.51713e+01 1.29725e+01 -8.77305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74719e+04 -1.77078e+04 -1.17531e+05 3.12991e+04 -8.62317e+04 Temperature Pressure (bar) Constr. rmsd 3.21455e+02 -1.88536e+01 1.82854e-04 DD step 1300999 load imb.: force 45.4% Step Time Lambda 1301000 26020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06747e+03 1.01975e+04 4.65084e+01 5.49678e+00 -8.68003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75400e+04 -1.78508e+04 -1.16874e+05 3.10035e+04 -8.58706e+04 Temperature Pressure (bar) Constr. rmsd 3.18419e+02 -5.77180e+01 1.91510e-04 DD step 1301999 load imb.: force 46.0% Step Time Lambda 1302000 26040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17405e+03 1.04297e+04 1.45450e+01 7.29316e+00 -8.69712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75901e+04 -1.79140e+04 -1.16850e+05 3.13656e+04 -8.54841e+04 Temperature Pressure (bar) Constr. rmsd 3.22137e+02 3.66333e-01 1.89989e-04 DD step 1302999 load imb.: force 42.7% Step Time Lambda 1303000 26060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11260e+03 1.03417e+04 4.98691e+01 7.12670e+00 -8.74831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73831e+04 -1.77845e+04 -1.17139e+05 3.15708e+04 -8.55686e+04 Temperature Pressure (bar) Constr. rmsd 3.24245e+02 -6.99880e+00 2.01662e-04 DD step 1303999 load imb.: force 48.0% Step Time Lambda 1304000 26080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19119e+03 1.02506e+04 4.42563e+01 8.90921e+00 -8.73538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76247e+04 -1.78645e+04 -1.17348e+05 3.12099e+04 -8.61382e+04 Temperature Pressure (bar) Constr. rmsd 3.20538e+02 4.24684e+01 1.98042e-04 DD step 1304999 load imb.: force 46.4% Step Time Lambda 1305000 26100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.50044e+03 1.04196e+04 4.69494e+01 1.95479e+00 -8.74569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76917e+04 -1.78924e+04 -1.17072e+05 3.13589e+04 -8.57132e+04 Temperature Pressure (bar) Constr. rmsd 3.22068e+02 5.69572e+00 2.02387e-04 DD step 1305999 load imb.: force 46.7% Step Time Lambda 1306000 26120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.78413e+03 1.02915e+04 4.65527e+01 7.77242e+00 -8.68482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78188e+04 -1.78294e+04 -1.17367e+05 3.14234e+04 -8.59431e+04 Temperature Pressure (bar) Constr. rmsd 3.22731e+02 -5.37814e+01 1.95383e-04 DD step 1306999 load imb.: force 46.0% Step Time Lambda 1307000 26140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13395e+03 1.03520e+04 5.44524e+01 6.64212e+00 -8.75513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77388e+04 -1.79084e+04 -1.17651e+05 3.14030e+04 -8.62485e+04 Temperature Pressure (bar) Constr. rmsd 3.22522e+02 3.91686e+01 2.00977e-04 DD step 1307999 load imb.: force 45.6% Step Time Lambda 1308000 26160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05545e+03 1.03714e+04 2.62806e+01 9.34566e+00 -8.75623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69855e+04 -1.76518e+04 -1.16737e+05 3.14643e+04 -8.52728e+04 Temperature Pressure (bar) Constr. rmsd 3.23151e+02 8.62949e-01 1.86066e-04 DD step 1308999 load imb.: force 42.7% Step Time Lambda 1309000 26180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21159e+03 1.05470e+04 5.12428e+01 4.84558e+00 -8.73603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83126e+04 -1.79432e+04 -1.17801e+05 3.16835e+04 -8.61180e+04 Temperature Pressure (bar) Constr. rmsd 3.25403e+02 8.57058e+01 1.91697e-04 DD step 1309999 load imb.: force 46.6% Step Time Lambda 1310000 26200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79543e+03 1.03087e+04 5.23759e+01 2.06674e+00 -8.73264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74527e+04 -1.77282e+04 -1.17349e+05 3.06790e+04 -8.66697e+04 Temperature Pressure (bar) Constr. rmsd 3.15086e+02 -4.37255e+00 2.00511e-04 DD step 1310999 load imb.: force 41.5% Step Time Lambda 1311000 26220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06190e+03 1.02462e+04 3.66523e+01 5.56661e+00 -8.77364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75632e+04 -1.78098e+04 -1.17759e+05 3.09559e+04 -8.68032e+04 Temperature Pressure (bar) Constr. rmsd 3.17930e+02 8.14841e+01 1.92712e-04 DD step 1311999 load imb.: force 44.4% Step Time Lambda 1312000 26240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25883e+03 1.02140e+04 3.84375e+01 1.18894e+01 -8.75192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74370e+04 -1.77454e+04 -1.17178e+05 3.09032e+04 -8.62752e+04 Temperature Pressure (bar) Constr. rmsd 3.17389e+02 2.35087e+01 1.95731e-04 DD step 1312999 load imb.: force 43.7% Step Time Lambda 1313000 26260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28762e+03 1.01614e+04 4.00341e+01 1.00281e+01 -8.73236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67911e+04 -1.77249e+04 -1.16341e+05 3.15166e+04 -8.48239e+04 Temperature Pressure (bar) Constr. rmsd 3.23688e+02 -9.06841e+01 1.85846e-04 DD step 1313999 load imb.: force 48.3% Step Time Lambda 1314000 26280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95414e+03 1.03063e+04 3.38290e+01 7.88518e+00 -8.70814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79048e+04 -1.77541e+04 -1.17438e+05 3.07068e+04 -8.67313e+04 Temperature Pressure (bar) Constr. rmsd 3.15372e+02 -5.77789e+01 1.90283e-04 DD step 1314999 load imb.: force 42.9% Step Time Lambda 1315000 26300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07449e+03 1.03941e+04 4.41502e+01 5.41351e+00 -8.74928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75652e+04 -1.78797e+04 -1.17419e+05 3.12882e+04 -8.61313e+04 Temperature Pressure (bar) Constr. rmsd 3.21342e+02 2.11943e+01 2.01258e-04 DD step 1315999 load imb.: force 45.2% Step Time Lambda 1316000 26320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26817e+03 1.01488e+04 5.28955e+01 6.05290e+00 -8.75201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71671e+04 -1.77549e+04 -1.16966e+05 3.07372e+04 -8.62290e+04 Temperature Pressure (bar) Constr. rmsd 3.15683e+02 -1.23136e+01 1.81519e-04 DD step 1316999 load imb.: force 46.2% Step Time Lambda 1317000 26340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15103e+03 1.04155e+04 3.94555e+01 3.55119e+00 -8.74916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71268e+04 -1.78692e+04 -1.16878e+05 3.13102e+04 -8.55679e+04 Temperature Pressure (bar) Constr. rmsd 3.21568e+02 -6.50758e+01 1.96865e-04 DD step 1317999 load imb.: force 45.4% Step Time Lambda 1318000 26360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19561e+03 1.04260e+04 4.05217e+01 2.36666e+00 -8.71789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76777e+04 -1.79004e+04 -1.17093e+05 3.06484e+04 -8.64442e+04 Temperature Pressure (bar) Constr. rmsd 3.14771e+02 5.35311e-01 1.89264e-04 DD step 1318999 load imb.: force 51.9% Step Time Lambda 1319000 26380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17719e+03 1.04592e+04 3.37607e+01 6.32556e+00 -8.77038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81506e+04 -1.79394e+04 -1.18117e+05 3.13086e+04 -8.68087e+04 Temperature Pressure (bar) Constr. rmsd 3.21553e+02 1.31808e+02 2.04515e-04 DD step 1319999 load imb.: force 43.9% Step Time Lambda 1320000 26400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31914e+03 1.02148e+04 4.82926e+01 5.34407e+00 -8.76170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74042e+04 -1.78169e+04 -1.17251e+05 3.13484e+04 -8.59022e+04 Temperature Pressure (bar) Constr. rmsd 3.21961e+02 -3.36540e+01 1.84253e-04 DD step 1320999 load imb.: force 50.1% Step Time Lambda 1321000 26420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07885e+03 1.02418e+04 3.76485e+01 3.93920e+00 -8.74859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77251e+04 -1.79123e+04 -1.17761e+05 3.11569e+04 -8.66042e+04 Temperature Pressure (bar) Constr. rmsd 3.19994e+02 -1.97804e+01 1.89357e-04 DD step 1321999 load imb.: force 47.0% Step Time Lambda 1322000 26440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17032e+03 1.01467e+04 4.32063e+01 1.02017e+01 -8.76506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75878e+04 -1.78297e+04 -1.17698e+05 3.10987e+04 -8.65990e+04 Temperature Pressure (bar) Constr. rmsd 3.19396e+02 -2.94911e+01 1.94789e-04 DD step 1322999 load imb.: force 47.8% Step Time Lambda 1323000 26460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05098e+03 1.02612e+04 4.64315e+01 1.53062e+00 -8.76455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72346e+04 -1.79134e+04 -1.17433e+05 3.17802e+04 -8.56532e+04 Temperature Pressure (bar) Constr. rmsd 3.26396e+02 2.45499e+01 2.01703e-04 DD step 1323999 load imb.: force 44.8% Step Time Lambda 1324000 26480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08020e+03 1.01864e+04 4.22351e+01 6.17096e+00 -8.70657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72696e+04 -1.78602e+04 -1.16881e+05 3.13071e+04 -8.55734e+04 Temperature Pressure (bar) Constr. rmsd 3.21537e+02 -1.35730e+02 2.06180e-04 DD step 1324999 load imb.: force 42.5% Step Time Lambda 1325000 26500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05552e+03 1.02957e+04 4.67223e+01 6.82375e+00 -8.69572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75474e+04 -1.79433e+04 -1.17043e+05 3.16696e+04 -8.53734e+04 Temperature Pressure (bar) Constr. rmsd 3.25260e+02 -6.81250e+01 1.92882e-04 DD step 1325999 load imb.: force 43.8% Step Time Lambda 1326000 26520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03239e+03 1.03619e+04 3.67319e+01 6.66011e+00 -8.80506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76144e+04 -1.78970e+04 -1.18124e+05 3.07174e+04 -8.74071e+04 Temperature Pressure (bar) Constr. rmsd 3.15480e+02 2.10286e+01 1.88932e-04 DD step 1326999 load imb.: force 44.4% Step Time Lambda 1327000 26540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95360e+03 1.03752e+04 3.70305e+01 5.75250e+00 -8.68024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81298e+04 -1.78640e+04 -1.17425e+05 3.08513e+04 -8.65732e+04 Temperature Pressure (bar) Constr. rmsd 3.16856e+02 -3.51192e+01 1.91933e-04 DD step 1327999 load imb.: force 46.2% Step Time Lambda 1328000 26560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06080e+03 1.03666e+04 3.78985e+01 3.70308e+00 -8.74403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70158e+04 -1.78913e+04 -1.16878e+05 3.15320e+04 -8.53464e+04 Temperature Pressure (bar) Constr. rmsd 3.23847e+02 4.08118e+01 1.92184e-04 Writing checkpoint, step 1328960 at Tue Dec 2 14:07:06 2014 DD step 1328999 load imb.: force 47.4% Step Time Lambda 1329000 26580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39080e+03 1.03657e+04 3.81523e+01 4.26371e+00 -8.77771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74145e+04 -1.80397e+04 -1.17432e+05 3.16143e+04 -8.58181e+04 Temperature Pressure (bar) Constr. rmsd 3.24692e+02 -8.37343e+01 2.00034e-04 DD step 1329999 load imb.: force 41.9% Step Time Lambda 1330000 26600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96772e+03 1.01594e+04 5.26669e+01 4.90838e+00 -8.70842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74238e+04 -1.77542e+04 -1.17077e+05 3.09781e+04 -8.60993e+04 Temperature Pressure (bar) Constr. rmsd 3.18158e+02 9.09463e+01 1.98069e-04 DD step 1330999 load imb.: force 45.0% Step Time Lambda 1331000 26620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23051e+03 1.02748e+04 4.34242e+01 2.04453e+00 -8.70898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77716e+04 -1.77919e+04 -1.17103e+05 3.15130e+04 -8.55896e+04 Temperature Pressure (bar) Constr. rmsd 3.23652e+02 2.22250e+01 1.85248e-04 DD step 1331999 load imb.: force 51.4% Step Time Lambda 1332000 26640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32532e+03 1.05269e+04 3.63758e+01 3.98997e+00 -8.80312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71996e+04 -1.79747e+04 -1.17313e+05 3.10860e+04 -8.62269e+04 Temperature Pressure (bar) Constr. rmsd 3.19266e+02 -7.42426e+01 1.95612e-04 DD step 1332999 load imb.: force 49.5% Step Time Lambda 1333000 26660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93717e+03 1.02389e+04 4.02934e+01 2.82087e+00 -8.74234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75983e+04 -1.76117e+04 -1.17414e+05 3.14984e+04 -8.59159e+04 Temperature Pressure (bar) Constr. rmsd 3.23501e+02 2.26192e+01 1.96386e-04 DD step 1333999 load imb.: force 42.4% Step Time Lambda 1334000 26680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09518e+03 1.04464e+04 3.36900e+01 3.53579e+00 -8.68206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75799e+04 -1.79096e+04 -1.16731e+05 3.14580e+04 -8.52733e+04 Temperature Pressure (bar) Constr. rmsd 3.23087e+02 9.06869e+00 1.99754e-04 DD step 1334999 load imb.: force 45.1% Step Time Lambda 1335000 26700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97057e+03 1.04250e+04 3.74989e+01 2.62021e+00 -8.74276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73972e+04 -1.77461e+04 -1.17135e+05 3.12197e+04 -8.59154e+04 Temperature Pressure (bar) Constr. rmsd 3.20639e+02 -3.57865e+01 1.92925e-04 DD step 1335999 load imb.: force 49.3% Step Time Lambda 1336000 26720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13102e+03 1.01945e+04 3.83491e+01 5.21354e+00 -8.76297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69046e+04 -1.75992e+04 -1.16764e+05 3.11539e+04 -8.56105e+04 Temperature Pressure (bar) Constr. rmsd 3.19964e+02 -1.26208e+01 1.92069e-04 DD step 1336999 load imb.: force 44.1% Step Time Lambda 1337000 26740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15687e+03 1.05056e+04 5.63938e+01 1.98308e+00 -8.72141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78799e+04 -1.78276e+04 -1.17201e+05 3.11710e+04 -8.60298e+04 Temperature Pressure (bar) Constr. rmsd 3.20139e+02 -6.46527e+01 2.03506e-04 DD step 1337999 load imb.: force 44.4% Step Time Lambda 1338000 26760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98091e+03 1.02417e+04 3.19080e+01 2.03435e+00 -8.72331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73245e+04 -1.76281e+04 -1.16929e+05 3.15816e+04 -8.53475e+04 Temperature Pressure (bar) Constr. rmsd 3.24356e+02 -1.44066e+01 1.96378e-04 DD step 1338999 load imb.: force 44.5% Step Time Lambda 1339000 26780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02719e+03 1.02374e+04 3.88612e+01 8.57507e-01 -8.71947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73885e+04 -1.76181e+04 -1.16897e+05 3.14878e+04 -8.54092e+04 Temperature Pressure (bar) Constr. rmsd 3.23393e+02 -5.05645e+01 1.90052e-04 DD step 1339999 load imb.: force 45.6% Step Time Lambda 1340000 26800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09921e+03 1.02953e+04 5.33835e+01 2.01729e+00 -8.71408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76340e+04 -1.78778e+04 -1.17203e+05 3.11417e+04 -8.60609e+04 Temperature Pressure (bar) Constr. rmsd 3.19838e+02 9.32271e+01 2.01773e-04 DD step 1340999 load imb.: force 49.6% Step Time Lambda 1341000 26820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37127e+03 1.04239e+04 3.18033e+01 6.31952e+00 -8.73780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76846e+04 -1.78552e+04 -1.17085e+05 3.10175e+04 -8.60670e+04 Temperature Pressure (bar) Constr. rmsd 3.18562e+02 3.91132e+00 1.95455e-04 DD step 1341999 load imb.: force 45.1% Step Time Lambda 1342000 26840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90595e+03 1.03855e+04 6.74614e+01 5.48849e+00 -8.79339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71482e+04 -1.78078e+04 -1.17525e+05 3.12580e+04 -8.62674e+04 Temperature Pressure (bar) Constr. rmsd 3.21033e+02 -7.24769e+00 2.09525e-04 DD step 1342999 load imb.: force 43.6% Step Time Lambda 1343000 26860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33702e+03 1.02415e+04 3.17269e+01 1.28377e+00 -8.74561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75944e+04 -1.78152e+04 -1.17254e+05 3.16138e+04 -8.56404e+04 Temperature Pressure (bar) Constr. rmsd 3.24687e+02 5.70464e+01 1.95025e-04 DD step 1343999 load imb.: force 53.3% Step Time Lambda 1344000 26880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95635e+03 1.02221e+04 5.16549e+01 7.32154e+00 -8.76288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72847e+04 -1.77133e+04 -1.17389e+05 3.12301e+04 -8.61592e+04 Temperature Pressure (bar) Constr. rmsd 3.20746e+02 -4.65260e+01 1.94810e-04 DD step 1344999 load imb.: force 44.4% Step Time Lambda 1345000 26900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10506e+03 9.98658e+03 3.83514e+01 7.34809e+00 -8.72137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73044e+04 -1.75934e+04 -1.16974e+05 3.09088e+04 -8.60654e+04 Temperature Pressure (bar) Constr. rmsd 3.17446e+02 2.84749e+00 1.93360e-04 DD step 1345999 load imb.: force 45.3% Step Time Lambda 1346000 26920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07221e+03 1.03795e+04 3.86527e+01 2.28597e+00 -8.77207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74622e+04 -1.79137e+04 -1.17604e+05 3.10051e+04 -8.65989e+04 Temperature Pressure (bar) Constr. rmsd 3.18435e+02 -6.65046e+01 1.91844e-04 DD step 1346999 load imb.: force 45.2% Step Time Lambda 1347000 26940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87145e+03 1.02730e+04 5.55936e+01 2.49175e+00 -8.74239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72400e+04 -1.78208e+04 -1.17282e+05 3.16090e+04 -8.56732e+04 Temperature Pressure (bar) Constr. rmsd 3.24637e+02 2.82098e+01 2.08834e-04 DD step 1347999 load imb.: force 44.1% Step Time Lambda 1348000 26960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03366e+03 1.02181e+04 4.20171e+01 5.46843e+00 -8.69129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76430e+04 -1.76920e+04 -1.16949e+05 3.12296e+04 -8.57191e+04 Temperature Pressure (bar) Constr. rmsd 3.20741e+02 -5.22215e+01 2.05439e-04 DD step 1348999 load imb.: force 45.1% Step Time Lambda 1349000 26980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91678e+03 1.01406e+04 3.99510e+01 3.75582e+00 -8.72349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71680e+04 -1.78876e+04 -1.17189e+05 3.11483e+04 -8.60410e+04 Temperature Pressure (bar) Constr. rmsd 3.19906e+02 -2.05148e+01 1.86617e-04 DD step 1349999 load imb.: force 41.5% Step Time Lambda 1350000 27000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31361e+03 1.04215e+04 3.17472e+01 7.83698e+00 -8.70788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74228e+04 -1.78913e+04 -1.16618e+05 3.08154e+04 -8.58027e+04 Temperature Pressure (bar) Constr. rmsd 3.16487e+02 -4.86615e+01 1.92102e-04 DD step 1350999 load imb.: force 44.5% Step Time Lambda 1351000 27020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04793e+03 1.02770e+04 3.23487e+01 5.63678e+00 -8.74528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74043e+04 -1.79081e+04 -1.17402e+05 3.13784e+04 -8.60239e+04 Temperature Pressure (bar) Constr. rmsd 3.22269e+02 2.41494e+01 1.95436e-04 DD step 1351999 load imb.: force 43.9% Step Time Lambda 1352000 27040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97714e+03 1.02599e+04 4.81400e+01 5.71990e+00 -8.68849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79036e+04 -1.78133e+04 -1.17311e+05 3.09949e+04 -8.63160e+04 Temperature Pressure (bar) Constr. rmsd 3.18330e+02 4.29765e+01 1.90434e-04 DD step 1352999 load imb.: force 42.1% Step Time Lambda 1353000 27060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13267e+03 1.03211e+04 4.51178e+01 2.09894e+00 -8.69344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80185e+04 -1.78589e+04 -1.17311e+05 3.14535e+04 -8.58574e+04 Temperature Pressure (bar) Constr. rmsd 3.23041e+02 -2.89560e+01 1.96098e-04 DD step 1353999 load imb.: force 44.1% Step Time Lambda 1354000 27080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08929e+03 1.04034e+04 5.26965e+01 7.64975e+00 -8.77120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77816e+04 -1.79998e+04 -1.17940e+05 3.12154e+04 -8.67251e+04 Temperature Pressure (bar) Constr. rmsd 3.20595e+02 4.52248e+00 2.09352e-04 DD step 1354999 load imb.: force 44.4% Step Time Lambda 1355000 27100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06569e+03 1.01772e+04 4.30691e+01 1.70764e+01 -8.75441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72554e+04 -1.76840e+04 -1.17181e+05 3.14888e+04 -8.56918e+04 Temperature Pressure (bar) Constr. rmsd 3.23403e+02 -1.31613e+01 1.98474e-04 DD step 1355999 load imb.: force 44.1% Step Time Lambda 1356000 27120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98256e+03 1.02262e+04 3.41619e+01 2.57739e+00 -8.65819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71005e+04 -1.76298e+04 -1.16067e+05 3.07267e+04 -8.53400e+04 Temperature Pressure (bar) Constr. rmsd 3.15576e+02 5.98456e+01 1.91407e-04 DD step 1356999 load imb.: force 43.6% Step Time Lambda 1357000 27140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03649e+03 1.03479e+04 3.71860e+01 2.12956e+00 -8.70647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72893e+04 -1.77641e+04 -1.16694e+05 3.05609e+04 -8.61334e+04 Temperature Pressure (bar) Constr. rmsd 3.13874e+02 -3.94284e+01 2.01995e-04 DD step 1357999 load imb.: force 46.0% Step Time Lambda 1358000 27160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00430e+03 1.02225e+04 5.61166e+01 7.76617e+00 -8.70557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75261e+04 -1.77569e+04 -1.17048e+05 3.15277e+04 -8.55203e+04 Temperature Pressure (bar) Constr. rmsd 3.23803e+02 3.16138e+00 1.88522e-04 DD step 1358999 load imb.: force 43.9% Step Time Lambda 1359000 27180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02769e+03 1.03935e+04 3.91858e+01 3.18147e+00 -8.77583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71922e+04 -1.77519e+04 -1.17239e+05 3.11092e+04 -8.61297e+04 Temperature Pressure (bar) Constr. rmsd 3.19504e+02 -9.25790e+01 1.79245e-04 DD step 1359999 load imb.: force 43.6% Step Time Lambda 1360000 27200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16150e+03 1.03585e+04 1.65061e+01 5.39220e+00 -8.74850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81525e+04 -1.81074e+04 -1.18203e+05 3.10936e+04 -8.71094e+04 Temperature Pressure (bar) Constr. rmsd 3.19344e+02 -1.46165e+01 1.85465e-04 DD step 1360999 load imb.: force 43.3% Step Time Lambda 1361000 27220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06608e+03 1.02694e+04 2.47953e+01 5.18151e+00 -8.75496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76213e+04 -1.78383e+04 -1.17644e+05 3.12319e+04 -8.64119e+04 Temperature Pressure (bar) Constr. rmsd 3.20765e+02 -1.40265e+00 2.09495e-04 DD step 1361999 load imb.: force 46.7% Step Time Lambda 1362000 27240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17828e+03 1.04645e+04 3.92306e+01 2.86224e+00 -8.77736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78673e+04 -1.78784e+04 -1.17834e+05 3.14912e+04 -8.63432e+04 Temperature Pressure (bar) Constr. rmsd 3.23428e+02 9.25450e+00 1.98290e-04 DD step 1362999 load imb.: force 43.9% Step Time Lambda 1363000 27260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23612e+03 1.03351e+04 4.99062e+01 2.24101e+00 -8.70661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79907e+04 -1.78675e+04 -1.17301e+05 3.15877e+04 -8.57133e+04 Temperature Pressure (bar) Constr. rmsd 3.24418e+02 -3.02749e+01 1.97448e-04 DD step 1363999 load imb.: force 44.1% Step Time Lambda 1364000 27280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96416e+03 1.02990e+04 4.65768e+01 3.20758e+00 -8.77669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73296e+04 -1.79052e+04 -1.17689e+05 3.09079e+04 -8.67808e+04 Temperature Pressure (bar) Constr. rmsd 3.17437e+02 -4.01044e+01 1.89184e-04 DD step 1364999 load imb.: force 45.4% Step Time Lambda 1365000 27300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90773e+03 1.00015e+04 4.86252e+01 2.17133e+00 -8.76451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74025e+04 -1.75058e+04 -1.17593e+05 3.10765e+04 -8.65168e+04 Temperature Pressure (bar) Constr. rmsd 3.19169e+02 5.69160e+01 1.85682e-04 DD step 1365999 load imb.: force 48.6% Step Time Lambda 1366000 27320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07514e+03 1.02529e+04 3.30656e+01 4.19562e+00 -8.79659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77538e+04 -1.78588e+04 -1.18213e+05 3.12336e+04 -8.69796e+04 Temperature Pressure (bar) Constr. rmsd 3.20782e+02 -5.82831e+01 2.11313e-04 DD step 1366999 load imb.: force 43.1% Step Time Lambda 1367000 27340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10209e+03 1.01793e+04 4.61626e+01 3.04210e+00 -8.71425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76258e+04 -1.77399e+04 -1.17178e+05 3.10819e+04 -8.60957e+04 Temperature Pressure (bar) Constr. rmsd 3.19224e+02 -6.49670e+01 1.96462e-04 DD step 1367999 load imb.: force 44.9% Step Time Lambda 1368000 27360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09164e+03 1.03340e+04 3.19859e+01 9.74587e+00 -8.69392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76788e+04 -1.78102e+04 -1.16961e+05 3.13162e+04 -8.56446e+04 Temperature Pressure (bar) Constr. rmsd 3.21630e+02 -1.63553e+01 2.04602e-04 DD step 1368999 load imb.: force 46.7% Step Time Lambda 1369000 27380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31783e+03 1.01977e+04 5.30918e+01 3.62535e+00 -8.77313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74532e+04 -1.77345e+04 -1.17347e+05 3.11780e+04 -8.61688e+04 Temperature Pressure (bar) Constr. rmsd 3.20211e+02 5.50060e+01 1.89143e-04 DD step 1369999 load imb.: force 46.5% Step Time Lambda 1370000 27400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01456e+03 1.02799e+04 4.79557e+01 4.23115e+00 -8.77914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73730e+04 -1.77007e+04 -1.17518e+05 3.13754e+04 -8.61431e+04 Temperature Pressure (bar) Constr. rmsd 3.22238e+02 7.82509e+00 2.03825e-04 DD step 1370999 load imb.: force 44.0% Step Time Lambda 1371000 27420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20104e+03 1.03113e+04 3.11032e+01 1.36126e+01 -8.73911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74660e+04 -1.79191e+04 -1.17219e+05 3.08219e+04 -8.63973e+04 Temperature Pressure (bar) Constr. rmsd 3.16553e+02 -5.07671e+01 1.86727e-04 DD step 1371999 load imb.: force 44.9% Step Time Lambda 1372000 27440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39057e+03 1.03724e+04 4.33723e+01 4.54868e+00 -8.73534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78183e+04 -1.79777e+04 -1.17339e+05 3.05743e+04 -8.67642e+04 Temperature Pressure (bar) Constr. rmsd 3.14011e+02 -4.78642e+01 1.92896e-04 DD step 1372999 load imb.: force 45.1% Step Time Lambda 1373000 27460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11794e+03 1.03113e+04 5.03313e+01 2.11846e+00 -8.74975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74570e+04 -1.78687e+04 -1.17342e+05 3.11883e+04 -8.61532e+04 Temperature Pressure (bar) Constr. rmsd 3.20317e+02 -5.03624e+01 1.90713e-04 DD step 1373999 load imb.: force 44.7% Step Time Lambda 1374000 27480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21997e+03 1.02738e+04 6.28575e+01 1.80099e+01 -8.67205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74980e+04 -1.78397e+04 -1.16483e+05 3.11358e+04 -8.53476e+04 Temperature Pressure (bar) Constr. rmsd 3.19778e+02 -3.98557e+01 1.90358e-04 DD step 1374999 load imb.: force 45.3% Step Time Lambda 1375000 27500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19155e+03 1.02231e+04 6.43397e+01 3.91078e+00 -8.77170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69859e+04 -1.76420e+04 -1.16862e+05 3.07807e+04 -8.60812e+04 Temperature Pressure (bar) Constr. rmsd 3.16131e+02 1.00271e+02 1.76954e-04 DD step 1375999 load imb.: force 40.7% Step Time Lambda 1376000 27520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29698e+03 1.02410e+04 4.28238e+01 1.00216e+01 -8.72337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72360e+04 -1.76845e+04 -1.16563e+05 3.10980e+04 -8.54654e+04 Temperature Pressure (bar) Constr. rmsd 3.19390e+02 7.15267e+01 1.88109e-04 DD step 1376999 load imb.: force 42.2% Step Time Lambda 1377000 27540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23147e+03 1.02929e+04 3.72755e+01 9.01195e+00 -8.67101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82661e+04 -1.79230e+04 -1.17328e+05 3.09261e+04 -8.64024e+04 Temperature Pressure (bar) Constr. rmsd 3.17623e+02 5.71247e+01 2.05825e-04 DD step 1377999 load imb.: force 44.3% Step Time Lambda 1378000 27560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16759e+03 1.01400e+04 3.34350e+01 5.90268e+00 -8.78928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74441e+04 -1.78929e+04 -1.17883e+05 3.10044e+04 -8.68784e+04 Temperature Pressure (bar) Constr. rmsd 3.18428e+02 3.58628e+01 2.00978e-04 DD step 1378999 load imb.: force 45.7% Step Time Lambda 1379000 27580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04535e+03 1.02928e+04 3.81001e+01 3.43506e+00 -8.74076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75756e+04 -1.78499e+04 -1.17453e+05 3.18213e+04 -8.56321e+04 Temperature Pressure (bar) Constr. rmsd 3.26818e+02 -5.57168e+01 1.90650e-04 DD step 1379999 load imb.: force 44.5% Step Time Lambda 1380000 27600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15296e+03 1.00978e+04 5.10491e+01 7.43692e+00 -8.78370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74888e+04 -1.79049e+04 -1.17921e+05 3.12985e+04 -8.66229e+04 Temperature Pressure (bar) Constr. rmsd 3.21449e+02 3.51648e+01 2.07625e-04 DD step 1380999 load imb.: force 44.6% Step Time Lambda 1381000 27620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07889e+03 1.02509e+04 2.80190e+01 6.46631e+00 -8.73294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76910e+04 -1.79797e+04 -1.17636e+05 3.10619e+04 -8.65739e+04 Temperature Pressure (bar) Constr. rmsd 3.19019e+02 -9.49954e+01 1.95798e-04 DD step 1381999 load imb.: force 44.7% Step Time Lambda 1382000 27640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22883e+03 1.03276e+04 4.13278e+01 4.98512e+00 -8.81142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76526e+04 -1.78827e+04 -1.18047e+05 3.06295e+04 -8.74173e+04 Temperature Pressure (bar) Constr. rmsd 3.14577e+02 -2.55243e+01 1.94423e-04 DD step 1382999 load imb.: force 42.2% Step Time Lambda 1383000 27660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24016e+03 1.04097e+04 4.01914e+01 3.53938e+00 -8.75828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76053e+04 -1.80019e+04 -1.17496e+05 3.13751e+04 -8.61214e+04 Temperature Pressure (bar) Constr. rmsd 3.22235e+02 -2.99354e+01 1.98768e-04 DD step 1383999 load imb.: force 44.5% Step Time Lambda 1384000 27680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07598e+03 1.05342e+04 3.26818e+01 1.17499e+01 -8.75203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73973e+04 -1.79361e+04 -1.17199e+05 3.07938e+04 -8.64053e+04 Temperature Pressure (bar) Constr. rmsd 3.16265e+02 9.40820e+01 1.79784e-04 DD step 1384999 load imb.: force 44.1% Step Time Lambda 1385000 27700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12766e+03 1.04672e+04 3.23959e+01 6.48857e+00 -8.75617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.84063e+04 -1.77883e+04 -1.18123e+05 3.12305e+04 -8.68920e+04 Temperature Pressure (bar) Constr. rmsd 3.20750e+02 8.14853e+01 1.83044e-04 DD step 1385999 load imb.: force 44.5% Step Time Lambda 1386000 27720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20976e+03 1.03668e+04 2.02388e+01 1.55314e+00 -8.70340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75319e+04 -1.77268e+04 -1.16694e+05 3.10624e+04 -8.56320e+04 Temperature Pressure (bar) Constr. rmsd 3.19024e+02 4.32882e+01 1.87589e-04 DD step 1386999 load imb.: force 44.9% Step Time Lambda 1387000 27740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02609e+03 1.03550e+04 4.16221e+01 4.59245e+00 -8.76004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74592e+04 -1.77916e+04 -1.17424e+05 3.12980e+04 -8.61260e+04 Temperature Pressure (bar) Constr. rmsd 3.21443e+02 3.36975e+01 2.23788e-04 DD step 1387999 load imb.: force 45.7% Step Time Lambda 1388000 27760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00166e+03 1.00953e+04 4.17070e+01 9.71920e+00 -8.67086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69140e+04 -1.74818e+04 -1.15956e+05 3.12500e+04 -8.47059e+04 Temperature Pressure (bar) Constr. rmsd 3.20951e+02 2.99698e+01 1.86270e-04 DD step 1388999 load imb.: force 46.7% Step Time Lambda 1389000 27780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98949e+03 1.02870e+04 1.85289e+01 1.02083e+01 -8.72156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73575e+04 -1.77840e+04 -1.17052e+05 3.13476e+04 -8.57044e+04 Temperature Pressure (bar) Constr. rmsd 3.21952e+02 6.22501e+01 2.04438e-04 DD step 1389999 load imb.: force 45.0% Step Time Lambda 1390000 27800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16087e+03 1.00712e+04 3.22903e+01 4.17925e+00 -8.67202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75159e+04 -1.77569e+04 -1.16724e+05 3.15159e+04 -8.52085e+04 Temperature Pressure (bar) Constr. rmsd 3.23682e+02 3.08083e+01 1.91269e-04 DD step 1390999 load imb.: force 49.4% Step Time Lambda 1391000 27820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98404e+03 1.02920e+04 3.70916e+01 2.61064e+00 -8.73934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71719e+04 -1.76964e+04 -1.16946e+05 3.05699e+04 -8.63760e+04 Temperature Pressure (bar) Constr. rmsd 3.13965e+02 2.05147e+01 1.93200e-04 DD step 1391999 load imb.: force 47.3% Step Time Lambda 1392000 27840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09125e+03 1.02242e+04 3.19076e+01 3.77236e+00 -8.72144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68300e+04 -1.78452e+04 -1.16538e+05 3.14157e+04 -8.51228e+04 Temperature Pressure (bar) Constr. rmsd 3.22652e+02 -1.06541e+01 2.03940e-04 DD step 1392999 load imb.: force 42.0% Step Time Lambda 1393000 27860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06391e+03 1.01279e+04 4.48854e+01 5.03176e+00 -8.78731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70614e+04 -1.78012e+04 -1.17494e+05 3.09395e+04 -8.65545e+04 Temperature Pressure (bar) Constr. rmsd 3.17761e+02 7.27747e+01 1.94761e-04 DD step 1393999 load imb.: force 45.7% Step Time Lambda 1394000 27880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10506e+03 1.05501e+04 3.82488e+01 3.36012e+00 -8.73386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78615e+04 -1.81147e+04 -1.17618e+05 3.14546e+04 -8.61634e+04 Temperature Pressure (bar) Constr. rmsd 3.23052e+02 3.41126e+01 2.02147e-04 DD step 1394999 load imb.: force 46.7% Step Time Lambda 1395000 27900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24737e+03 1.03613e+04 4.05463e+01 4.82940e+00 -8.74687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78099e+04 -1.79130e+04 -1.17538e+05 3.10042e+04 -8.65334e+04 Temperature Pressure (bar) Constr. rmsd 3.18426e+02 -4.16609e+01 1.97455e-04 DD step 1395999 load imb.: force 46.4% Step Time Lambda 1396000 27920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06729e+03 1.02696e+04 4.86930e+01 2.01387e+01 -8.73185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73159e+04 -1.77559e+04 -1.16985e+05 3.12007e+04 -8.57840e+04 Temperature Pressure (bar) Constr. rmsd 3.20444e+02 1.50666e+01 1.91420e-04 DD step 1396999 load imb.: force 43.1% Step Time Lambda 1397000 27940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21540e+03 1.03826e+04 3.73244e+01 2.82150e+00 -8.74594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75902e+04 -1.79624e+04 -1.17374e+05 3.10993e+04 -8.62746e+04 Temperature Pressure (bar) Constr. rmsd 3.19402e+02 -1.34925e+02 1.93715e-04 DD step 1397999 load imb.: force 44.4% Step Time Lambda 1398000 27960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10809e+03 1.03198e+04 5.36378e+01 1.26713e+01 -8.79009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74297e+04 -1.78607e+04 -1.17697e+05 3.11886e+04 -8.65084e+04 Temperature Pressure (bar) Constr. rmsd 3.20320e+02 -3.11205e+01 2.01019e-04 DD step 1398999 load imb.: force 44.7% Step Time Lambda 1399000 27980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26983e+03 1.03869e+04 2.98684e+01 8.29415e+00 -8.78764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73972e+04 -1.77678e+04 -1.17347e+05 3.18525e+04 -8.54941e+04 Temperature Pressure (bar) Constr. rmsd 3.27138e+02 3.67181e+01 2.01965e-04 DD step 1399999 load imb.: force 45.0% Step Time Lambda 1400000 28000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95555e+03 1.03045e+04 4.38370e+01 6.72657e+00 -8.69245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76817e+04 -1.77588e+04 -1.17054e+05 3.13176e+04 -8.57368e+04 Temperature Pressure (bar) Constr. rmsd 3.21644e+02 1.35830e+02 2.06521e-04 DD step 1400999 load imb.: force 45.3% Step Time Lambda 1401000 28020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22423e+03 1.04716e+04 4.04668e+01 3.28968e+00 -8.76835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74110e+04 -1.77775e+04 -1.17132e+05 3.11352e+04 -8.59972e+04 Temperature Pressure (bar) Constr. rmsd 3.19771e+02 7.30541e+01 2.07997e-04 DD step 1401999 load imb.: force 46.4% Step Time Lambda 1402000 28040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10708e+03 1.02797e+04 3.81540e+01 8.89105e+00 -8.79360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77938e+04 -1.78396e+04 -1.18136e+05 3.09597e+04 -8.71759e+04 Temperature Pressure (bar) Constr. rmsd 3.17969e+02 9.49086e+01 2.00752e-04 DD step 1402999 load imb.: force 47.3% Step Time Lambda 1403000 28060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92574e+03 1.05217e+04 6.89962e+01 4.82991e+00 -8.70878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77287e+04 -1.78614e+04 -1.17157e+05 3.07619e+04 -8.63946e+04 Temperature Pressure (bar) Constr. rmsd 3.15937e+02 -1.63672e+01 1.97672e-04 DD step 1403999 load imb.: force 43.6% Step Time Lambda 1404000 28080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20204e+03 1.05246e+04 4.52916e+01 7.48469e+00 -8.71033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78543e+04 -1.79538e+04 -1.17132e+05 3.13024e+04 -8.58296e+04 Temperature Pressure (bar) Constr. rmsd 3.21489e+02 -8.42916e+01 1.97546e-04 DD step 1404999 load imb.: force 41.8% Step Time Lambda 1405000 28100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96824e+03 1.03305e+04 2.76283e+01 2.81806e+00 -8.75052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70564e+04 -1.77188e+04 -1.16951e+05 3.14252e+04 -8.55260e+04 Temperature Pressure (bar) Constr. rmsd 3.22750e+02 -2.56454e+01 1.94721e-04 DD step 1405999 load imb.: force 44.1% Step Time Lambda 1406000 28120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99592e+03 1.00550e+04 4.16861e+01 8.59567e+00 -8.74158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70989e+04 -1.76454e+04 -1.17059e+05 3.11871e+04 -8.58718e+04 Temperature Pressure (bar) Constr. rmsd 3.20305e+02 3.01348e+01 1.90067e-04 DD step 1406999 load imb.: force 42.9% Step Time Lambda 1407000 28140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26887e+03 1.04834e+04 4.96666e+01 5.46160e+00 -8.78882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74645e+04 -1.79718e+04 -1.17517e+05 3.12546e+04 -8.62625e+04 Temperature Pressure (bar) Constr. rmsd 3.20997e+02 1.01074e+02 1.82849e-04 DD step 1407999 load imb.: force 42.9% Step Time Lambda 1408000 28160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14909e+03 1.02169e+04 3.62470e+01 4.22173e+00 -8.69726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65787e+04 -1.77921e+04 -1.15937e+05 3.15253e+04 -8.44117e+04 Temperature Pressure (bar) Constr. rmsd 3.23778e+02 -6.05980e+01 2.01666e-04 DD step 1408999 load imb.: force 44.8% Step Time Lambda 1409000 28180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28028e+03 1.02648e+04 2.85501e+01 1.16839e+00 -8.71005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71403e+04 -1.79976e+04 -1.16664e+05 3.14305e+04 -8.52332e+04 Temperature Pressure (bar) Constr. rmsd 3.22804e+02 1.88883e+01 1.93494e-04 DD step 1409999 load imb.: force 49.3% Step Time Lambda 1410000 28200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95475e+03 1.03791e+04 2.55929e+01 8.89315e+00 -8.79351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74018e+04 -1.77644e+04 -1.17733e+05 3.12488e+04 -8.64842e+04 Temperature Pressure (bar) Constr. rmsd 3.20938e+02 -8.12645e+00 1.94187e-04 DD step 1410999 load imb.: force 41.9% Step Time Lambda 1411000 28220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11341e+03 1.01426e+04 2.65443e+01 3.93229e+00 -8.75595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70008e+04 -1.78435e+04 -1.17117e+05 3.15381e+04 -8.55792e+04 Temperature Pressure (bar) Constr. rmsd 3.23910e+02 -3.26080e+01 2.03095e-04 DD step 1411999 load imb.: force 44.8% Step Time Lambda 1412000 28240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26042e+03 1.02357e+04 3.91352e+01 2.25499e+00 -8.82242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73583e+04 -1.79210e+04 -1.17966e+05 3.10827e+04 -8.68834e+04 Temperature Pressure (bar) Constr. rmsd 3.19232e+02 7.19904e+01 1.93832e-04 DD step 1412999 load imb.: force 46.0% Step Time Lambda 1413000 28260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19669e+03 1.02505e+04 4.02257e+01 3.50802e+00 -8.69990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75915e+04 -1.78135e+04 -1.16913e+05 3.12731e+04 -8.56400e+04 Temperature Pressure (bar) Constr. rmsd 3.21188e+02 5.63240e+01 2.01760e-04 DD step 1413999 load imb.: force 46.9% Step Time Lambda 1414000 28280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17320e+03 1.02590e+04 5.62489e+01 3.32070e+00 -8.74486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72096e+04 -1.78071e+04 -1.16974e+05 3.06571e+04 -8.63165e+04 Temperature Pressure (bar) Constr. rmsd 3.14861e+02 -2.61181e+01 2.03975e-04 DD step 1414999 load imb.: force 45.7% Step Time Lambda 1415000 28300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08206e+03 1.02275e+04 3.88392e+01 8.18789e+00 -8.78040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72252e+04 -1.76968e+04 -1.17369e+05 3.12058e+04 -8.61636e+04 Temperature Pressure (bar) Constr. rmsd 3.20496e+02 -4.48868e+01 1.94211e-04 DD step 1415999 load imb.: force 45.9% Step Time Lambda 1416000 28320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19417e+03 1.03688e+04 2.89597e+01 2.70728e+00 -8.71528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74437e+04 -1.79930e+04 -1.16995e+05 3.11765e+04 -8.58183e+04 Temperature Pressure (bar) Constr. rmsd 3.20196e+02 -4.99754e+01 1.93553e-04 DD step 1416999 load imb.: force 45.0% Step Time Lambda 1417000 28340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10608e+03 1.01571e+04 2.59107e+01 5.60645e+00 -8.75391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71662e+04 -1.78682e+04 -1.17279e+05 3.08697e+04 -8.64091e+04 Temperature Pressure (bar) Constr. rmsd 3.17045e+02 3.07896e+01 1.92435e-04 DD step 1417999 load imb.: force 46.6% Step Time Lambda 1418000 28360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11785e+03 1.03770e+04 5.67662e+01 2.49435e+00 -8.76831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78669e+04 -1.77243e+04 -1.17720e+05 3.14196e+04 -8.63006e+04 Temperature Pressure (bar) Constr. rmsd 3.22692e+02 5.75876e+01 2.07246e-04 DD step 1418999 load imb.: force 45.1% Step Time Lambda 1419000 28380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04437e+03 1.04831e+04 4.33365e+01 4.91163e+00 -8.74247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76934e+04 -1.78431e+04 -1.17386e+05 3.12760e+04 -8.61096e+04 Temperature Pressure (bar) Constr. rmsd 3.21217e+02 -1.03262e+02 2.02711e-04 DD step 1419999 load imb.: force 46.0% Step Time Lambda 1420000 28400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09608e+03 1.02915e+04 4.90086e+01 7.45391e+00 -8.77763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68877e+04 -1.75928e+04 -1.16813e+05 3.11503e+04 -8.56625e+04 Temperature Pressure (bar) Constr. rmsd 3.19926e+02 4.67886e+00 1.91373e-04 DD step 1420999 load imb.: force 43.5% Step Time Lambda 1421000 28420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19078e+03 1.03140e+04 3.80822e+01 5.06549e+00 -8.70797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76107e+04 -1.78452e+04 -1.16988e+05 3.14452e+04 -8.55424e+04 Temperature Pressure (bar) Constr. rmsd 3.22956e+02 5.37664e+01 2.04054e-04 DD step 1421999 load imb.: force 43.7% Step Time Lambda 1422000 28440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02681e+03 1.01724e+04 4.01932e+01 3.11235e+00 -8.73143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73970e+04 -1.77112e+04 -1.17180e+05 3.11147e+04 -8.60652e+04 Temperature Pressure (bar) Constr. rmsd 3.19561e+02 7.77583e+01 1.86731e-04 DD step 1422999 load imb.: force 43.5% Step Time Lambda 1423000 28460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09697e+03 9.89780e+03 3.33081e+01 9.86278e+00 -8.76528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65767e+04 -1.75998e+04 -1.16791e+05 3.09874e+04 -8.58039e+04 Temperature Pressure (bar) Constr. rmsd 3.18253e+02 -4.02482e+00 1.84303e-04 DD step 1423999 load imb.: force 48.9% Step Time Lambda 1424000 28480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04118e+03 1.04187e+04 3.87538e+01 3.32393e+00 -8.75862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78600e+04 -1.80105e+04 -1.17955e+05 3.11071e+04 -8.68476e+04 Temperature Pressure (bar) Constr. rmsd 3.19482e+02 3.70456e+01 2.06073e-04 DD step 1424999 load imb.: force 43.8% Step Time Lambda 1425000 28500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16409e+03 1.03165e+04 5.21100e+01 8.41730e+00 -8.76354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74707e+04 -1.75985e+04 -1.17164e+05 3.13320e+04 -8.58315e+04 Temperature Pressure (bar) Constr. rmsd 3.21793e+02 1.74160e+01 2.03028e-04 DD step 1425999 load imb.: force 46.2% Step Time Lambda 1426000 28520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14990e+03 1.03651e+04 5.49191e+01 2.35591e+00 -8.74162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70789e+04 -1.78264e+04 -1.16749e+05 3.10505e+04 -8.56988e+04 Temperature Pressure (bar) Constr. rmsd 3.18902e+02 -8.58658e+01 1.91021e-04 DD step 1426999 load imb.: force 44.4% Step Time Lambda 1427000 28540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12595e+03 1.02391e+04 3.61988e+01 5.24440e+00 -8.73787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76436e+04 -1.76993e+04 -1.17315e+05 3.11596e+04 -8.61557e+04 Temperature Pressure (bar) Constr. rmsd 3.20022e+02 3.41251e+01 2.08079e-04 DD step 1427999 load imb.: force 44.4% Step Time Lambda 1428000 28560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14007e+03 1.02671e+04 4.17813e+01 4.78065e+00 -8.74012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75527e+04 -1.79030e+04 -1.17403e+05 3.13856e+04 -8.60176e+04 Temperature Pressure (bar) Constr. rmsd 3.22343e+02 -1.83988e+01 2.01248e-04 DD step 1428999 load imb.: force 47.6% Step Time Lambda 1429000 28580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06186e+03 1.03528e+04 4.29778e+01 5.65710e+00 -8.74036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71618e+04 -1.75976e+04 -1.16700e+05 3.15350e+04 -8.51648e+04 Temperature Pressure (bar) Constr. rmsd 3.23877e+02 1.03687e+02 1.95564e-04 DD step 1429999 load imb.: force 45.4% Step Time Lambda 1430000 28600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05785e+03 1.05249e+04 4.55889e+01 6.82863e+00 -8.77022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75316e+04 -1.78313e+04 -1.17430e+05 3.13179e+04 -8.61120e+04 Temperature Pressure (bar) Constr. rmsd 3.21648e+02 -1.64343e+01 2.06637e-04 DD step 1430999 load imb.: force 43.2% Step Time Lambda 1431000 28620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23743e+03 1.01138e+04 6.30631e+01 1.80950e+00 -8.71664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70720e+04 -1.76658e+04 -1.16488e+05 3.08287e+04 -8.56593e+04 Temperature Pressure (bar) Constr. rmsd 3.16624e+02 3.48312e+01 1.89123e-04 DD step 1431999 load imb.: force 48.4% Step Time Lambda 1432000 28640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03132e+03 1.03048e+04 4.81245e+01 7.02241e+00 -8.74257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73500e+04 -1.75623e+04 -1.16947e+05 3.09724e+04 -8.59745e+04 Temperature Pressure (bar) Constr. rmsd 3.18099e+02 3.45582e+01 2.22946e-04 DD step 1432999 load imb.: force 44.2% Step Time Lambda 1433000 28660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28510e+03 1.03583e+04 4.62939e+01 2.56226e+00 -8.72521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74572e+04 -1.78513e+04 -1.16868e+05 3.11736e+04 -8.56947e+04 Temperature Pressure (bar) Constr. rmsd 3.20166e+02 -1.05808e+02 2.01992e-04 DD step 1433999 load imb.: force 44.8% Step Time Lambda 1434000 28680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10059e+03 1.04620e+04 3.48919e+01 7.96921e+00 -8.73593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78572e+04 -1.78868e+04 -1.17498e+05 3.12089e+04 -8.62890e+04 Temperature Pressure (bar) Constr. rmsd 3.20528e+02 4.05228e+01 1.88652e-04 DD step 1434999 load imb.: force 44.4% Step Time Lambda 1435000 28700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12254e+03 1.03720e+04 5.35923e+01 6.45687e+00 -8.77673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79391e+04 -1.80482e+04 -1.18200e+05 3.13145e+04 -8.68855e+04 Temperature Pressure (bar) Constr. rmsd 3.21612e+02 8.41694e+01 2.01582e-04 DD step 1435999 load imb.: force 49.4% Step Time Lambda 1436000 28720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19442e+03 1.03182e+04 5.50324e+01 1.98958e+00 -8.79964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71645e+04 -1.80057e+04 -1.17597e+05 3.09026e+04 -8.66943e+04 Temperature Pressure (bar) Constr. rmsd 3.17383e+02 -9.08555e+01 1.86781e-04 DD step 1436999 load imb.: force 45.6% Step Time Lambda 1437000 28740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99800e+03 1.05260e+04 5.46400e+01 1.56401e+00 -8.74078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71304e+04 -1.79513e+04 -1.16909e+05 3.14023e+04 -8.55071e+04 Temperature Pressure (bar) Constr. rmsd 3.22515e+02 6.06195e+01 2.11287e-04 DD step 1437999 load imb.: force 42.0% Step Time Lambda 1438000 28760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19303e+03 1.04478e+04 4.75105e+01 1.51817e+00 -8.79890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75799e+04 -1.78809e+04 -1.17760e+05 3.11637e+04 -8.65963e+04 Temperature Pressure (bar) Constr. rmsd 3.20064e+02 3.18060e+01 1.83535e-04 DD step 1438999 load imb.: force 43.6% Step Time Lambda 1439000 28780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14064e+03 1.03849e+04 3.74504e+01 6.53686e+00 -8.78720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74680e+04 -1.77370e+04 -1.17507e+05 3.09481e+04 -8.65594e+04 Temperature Pressure (bar) Constr. rmsd 3.17850e+02 6.72250e+01 2.01089e-04 DD step 1439999 load imb.: force 47.4% Step Time Lambda 1440000 28800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33165e+03 1.03503e+04 4.00893e+01 3.02878e+00 -8.72881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77690e+04 -1.79805e+04 -1.17313e+05 3.08728e+04 -8.64398e+04 Temperature Pressure (bar) Constr. rmsd 3.17077e+02 1.57828e+01 1.90968e-04 DD step 1440999 load imb.: force 46.9% Step Time Lambda 1441000 28820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18391e+03 1.00844e+04 5.94975e+01 4.58419e+00 -8.77679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72848e+04 -1.77870e+04 -1.17507e+05 3.08549e+04 -8.66523e+04 Temperature Pressure (bar) Constr. rmsd 3.16893e+02 1.24537e+01 1.82291e-04 DD step 1441999 load imb.: force 47.6% Step Time Lambda 1442000 28840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32375e+03 1.01867e+04 5.63508e+01 1.77773e+00 -8.71301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72766e+04 -1.77520e+04 -1.16590e+05 3.13423e+04 -8.52479e+04 Temperature Pressure (bar) Constr. rmsd 3.21898e+02 7.63928e+01 1.82371e-04 DD step 1442999 load imb.: force 48.3% Step Time Lambda 1443000 28860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96306e+03 1.02873e+04 4.32070e+01 4.19418e+00 -8.73215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74409e+04 -1.77638e+04 -1.17228e+05 3.09624e+04 -8.62661e+04 Temperature Pressure (bar) Constr. rmsd 3.17996e+02 1.33567e+01 1.94293e-04 DD step 1443999 load imb.: force 43.7% Step Time Lambda 1444000 28880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08337e+03 1.00972e+04 4.11513e+01 4.68125e+00 -8.72121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71541e+04 -1.76850e+04 -1.16825e+05 3.08876e+04 -8.59372e+04 Temperature Pressure (bar) Constr. rmsd 3.17228e+02 -9.68398e+00 1.89625e-04 DD step 1444999 load imb.: force 51.9% Step Time Lambda 1445000 28900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24897e+03 1.02565e+04 3.76744e+01 6.71739e+00 -8.70026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75852e+04 -1.78720e+04 -1.16910e+05 3.06084e+04 -8.63015e+04 Temperature Pressure (bar) Constr. rmsd 3.14361e+02 5.69187e+01 1.77503e-04 DD step 1445999 load imb.: force 46.5% Step Time Lambda 1446000 28920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34755e+03 1.05285e+04 4.00980e+01 8.88577e+00 -8.73800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75764e+04 -1.79483e+04 -1.16980e+05 3.10546e+04 -8.59249e+04 Temperature Pressure (bar) Constr. rmsd 3.18944e+02 -7.63994e-01 1.90640e-04 DD step 1446999 load imb.: force 45.3% Step Time Lambda 1447000 28940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01913e+03 1.01770e+04 5.39748e+01 7.71025e-01 -8.74782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71907e+04 -1.78269e+04 -1.17245e+05 3.13413e+04 -8.59036e+04 Temperature Pressure (bar) Constr. rmsd 3.21888e+02 5.01018e+01 1.91946e-04 DD step 1447999 load imb.: force 46.5% Step Time Lambda 1448000 28960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88207e+03 1.04556e+04 3.81759e+01 6.37904e+00 -8.76675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72578e+04 -1.76571e+04 -1.17200e+05 3.15272e+04 -8.56729e+04 Temperature Pressure (bar) Constr. rmsd 3.23798e+02 -8.26543e+01 1.92778e-04 DD step 1448999 load imb.: force 43.3% Step Time Lambda 1449000 28980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96632e+03 1.04234e+04 4.17796e+01 7.97554e+00 -8.66776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79045e+04 -1.77930e+04 -1.16936e+05 3.12045e+04 -8.57311e+04 Temperature Pressure (bar) Constr. rmsd 3.20483e+02 1.64499e+01 2.01772e-04 DD step 1449999 load imb.: force 46.3% Step Time Lambda 1450000 29000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17480e+03 1.04402e+04 3.75489e+01 8.91033e+00 -8.76510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76603e+04 -1.79994e+04 -1.17649e+05 3.12168e+04 -8.64325e+04 Temperature Pressure (bar) Constr. rmsd 3.20610e+02 5.23132e+01 1.80992e-04 DD step 1450999 load imb.: force 43.4% Step Time Lambda 1451000 29020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89553e+03 1.02406e+04 4.81676e+01 6.43759e+00 -8.70282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72505e+04 -1.76506e+04 -1.16739e+05 3.13254e+04 -8.54131e+04 Temperature Pressure (bar) Constr. rmsd 3.21725e+02 3.31752e+01 1.92279e-04 DD step 1451999 load imb.: force 42.6% Step Time Lambda 1452000 29040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07431e+03 1.03816e+04 2.65260e+01 6.41929e+00 -8.75200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75569e+04 -1.79376e+04 -1.17526e+05 3.10926e+04 -8.64330e+04 Temperature Pressure (bar) Constr. rmsd 3.19334e+02 7.11314e+01 1.95780e-04 DD step 1452999 load imb.: force 44.5% Step Time Lambda 1453000 29060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03760e+03 1.02964e+04 4.62534e+01 1.95045e+00 -8.81673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69978e+04 -1.75956e+04 -1.17378e+05 3.14368e+04 -8.59417e+04 Temperature Pressure (bar) Constr. rmsd 3.22869e+02 -1.00733e+02 2.04598e-04 DD step 1453999 load imb.: force 41.1% Step Time Lambda 1454000 29080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17855e+03 1.04106e+04 6.22460e+01 3.91206e+00 -8.81071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77191e+04 -1.79609e+04 -1.18132e+05 3.08728e+04 -8.72590e+04 Temperature Pressure (bar) Constr. rmsd 3.17076e+02 -1.63786e+01 1.89134e-04 DD step 1454999 load imb.: force 45.4% Step Time Lambda 1455000 29100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11078e+03 1.02960e+04 3.17262e+01 4.94035e+00 -8.77271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72259e+04 -1.78145e+04 -1.17324e+05 3.12140e+04 -8.61101e+04 Temperature Pressure (bar) Constr. rmsd 3.20580e+02 3.56031e+01 1.91369e-04 DD step 1455999 load imb.: force 42.6% Step Time Lambda 1456000 29120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11808e+03 1.04309e+04 3.70524e+01 7.43881e+00 -8.75949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70992e+04 -1.77905e+04 -1.16891e+05 3.10686e+04 -8.58224e+04 Temperature Pressure (bar) Constr. rmsd 3.19088e+02 -4.70876e+01 1.97960e-04 DD step 1456999 load imb.: force 42.2% Step Time Lambda 1457000 29140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22431e+03 1.02101e+04 5.16853e+01 4.20973e+00 -8.72457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71978e+04 -1.77733e+04 -1.16727e+05 3.11789e+04 -8.55476e+04 Temperature Pressure (bar) Constr. rmsd 3.20220e+02 -5.05176e+00 1.90753e-04 DD step 1457999 load imb.: force 43.9% Step Time Lambda 1458000 29160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24943e+03 1.04241e+04 5.17363e+01 3.07654e+00 -8.74872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75551e+04 -1.78836e+04 -1.17198e+05 3.13903e+04 -8.58073e+04 Temperature Pressure (bar) Constr. rmsd 3.22392e+02 5.50977e+01 1.94359e-04 DD step 1458999 load imb.: force 43.3% Step Time Lambda 1459000 29180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09746e+03 1.03881e+04 3.21920e+01 4.38638e+00 -8.79763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74862e+04 -1.78515e+04 -1.17792e+05 3.10863e+04 -8.67055e+04 Temperature Pressure (bar) Constr. rmsd 3.19269e+02 9.60137e+00 1.93572e-04 DD step 1459999 load imb.: force 47.6% Step Time Lambda 1460000 29200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95364e+03 1.02247e+04 2.69991e+01 5.95037e+00 -8.71306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72338e+04 -1.76069e+04 -1.16760e+05 3.11981e+04 -8.55619e+04 Temperature Pressure (bar) Constr. rmsd 3.20417e+02 1.26821e+02 1.94862e-04 DD step 1460999 load imb.: force 47.1% Step Time Lambda 1461000 29220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85558e+03 1.04251e+04 4.49455e+01 5.43509e+00 -8.66203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79438e+04 -1.78122e+04 -1.17045e+05 3.08977e+04 -8.61476e+04 Temperature Pressure (bar) Constr. rmsd 3.17332e+02 1.12442e+02 2.02664e-04 DD step 1461999 load imb.: force 43.2% Step Time Lambda 1462000 29240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12095e+03 1.02228e+04 3.03427e+01 1.01520e+01 -8.70625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72448e+04 -1.78528e+04 -1.16776e+05 3.11027e+04 -8.56731e+04 Temperature Pressure (bar) Constr. rmsd 3.19438e+02 -5.44146e+01 2.10871e-04 DD step 1462999 load imb.: force 42.3% Step Time Lambda 1463000 29260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11911e+03 1.02782e+04 6.42556e+01 6.95449e+00 -8.70408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72515e+04 -1.77696e+04 -1.16593e+05 3.16892e+04 -8.49041e+04 Temperature Pressure (bar) Constr. rmsd 3.25461e+02 -7.22844e+01 2.01333e-04 DD step 1463999 load imb.: force 44.9% Step Time Lambda 1464000 29280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00588e+03 1.02322e+04 4.76317e+01 6.72743e+00 -8.70213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76384e+04 -1.77663e+04 -1.17134e+05 3.08596e+04 -8.62741e+04 Temperature Pressure (bar) Constr. rmsd 3.16940e+02 1.16797e+01 1.91475e-04 DD step 1464999 load imb.: force 44.9% Step Time Lambda 1465000 29300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97974e+03 1.02108e+04 4.50744e+01 5.60256e+00 -8.73031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73491e+04 -1.78045e+04 -1.17215e+05 3.10219e+04 -8.61936e+04 Temperature Pressure (bar) Constr. rmsd 3.18607e+02 5.22959e+01 2.06750e-04 DD step 1465999 load imb.: force 46.4% Step Time Lambda 1466000 29320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80873e+03 1.03770e+04 5.90430e+01 3.09743e+00 -8.80198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72095e+04 -1.76343e+04 -1.17616e+05 3.11478e+04 -8.64680e+04 Temperature Pressure (bar) Constr. rmsd 3.19901e+02 4.72412e+01 1.90941e-04 DD step 1466999 load imb.: force 44.6% Step Time Lambda 1467000 29340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07065e+03 1.02532e+04 3.22431e+01 9.77219e+00 -8.76751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78423e+04 -1.78168e+04 -1.17968e+05 3.13386e+04 -8.66297e+04 Temperature Pressure (bar) Constr. rmsd 3.21861e+02 6.91521e+01 1.83028e-04 DD step 1467999 load imb.: force 45.3% Step Time Lambda 1468000 29360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32009e+03 1.03658e+04 5.74362e+01 1.93182e+00 -8.80091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75091e+04 -1.79307e+04 -1.17704e+05 3.08821e+04 -8.68214e+04 Temperature Pressure (bar) Constr. rmsd 3.17172e+02 -5.13559e+01 1.91456e-04 DD step 1468999 load imb.: force 44.9% Step Time Lambda 1469000 29380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15830e+03 1.05353e+04 4.20367e+01 1.16146e+01 -8.69670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75891e+04 -1.77994e+04 -1.16608e+05 3.10780e+04 -8.55301e+04 Temperature Pressure (bar) Constr. rmsd 3.19184e+02 7.88205e+01 1.91894e-04 DD step 1469999 load imb.: force 44.4% Step Time Lambda 1470000 29400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11457e+03 1.04953e+04 4.50305e+01 2.49349e+00 -8.78218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77205e+04 -1.77307e+04 -1.17616e+05 3.15253e+04 -8.60903e+04 Temperature Pressure (bar) Constr. rmsd 3.23778e+02 -2.82037e+01 2.30514e-04 DD step 1470999 load imb.: force 47.5% Step Time Lambda 1471000 29420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24966e+03 1.02872e+04 4.43362e+01 1.14927e+01 -8.75556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72226e+04 -1.76831e+04 -1.16869e+05 3.14293e+04 -8.54393e+04 Temperature Pressure (bar) Constr. rmsd 3.22792e+02 8.36306e+01 1.96521e-04 DD step 1471999 load imb.: force 42.9% Step Time Lambda 1472000 29440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11445e+03 1.03052e+04 3.30390e+01 1.09882e+01 -8.69412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77759e+04 -1.78446e+04 -1.17098e+05 3.13982e+04 -8.56997e+04 Temperature Pressure (bar) Constr. rmsd 3.22473e+02 -5.11421e+01 2.01353e-04 DD step 1472999 load imb.: force 52.9% Step Time Lambda 1473000 29460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15172e+03 1.02374e+04 2.99694e+01 8.18771e+00 -8.72789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74694e+04 -1.76299e+04 -1.16951e+05 3.07364e+04 -8.62146e+04 Temperature Pressure (bar) Constr. rmsd 3.15675e+02 2.01150e+01 1.90576e-04 DD step 1473999 load imb.: force 43.9% Step Time Lambda 1474000 29480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08361e+03 1.02903e+04 3.97175e+01 1.39338e+01 -8.67318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75692e+04 -1.76928e+04 -1.16566e+05 3.11312e+04 -8.54350e+04 Temperature Pressure (bar) Constr. rmsd 3.19730e+02 -4.35165e+01 2.05616e-04 DD step 1474999 load imb.: force 43.0% Step Time Lambda 1475000 29500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93029e+03 1.00896e+04 4.70087e+01 1.20662e+01 -8.74283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68179e+04 -1.75908e+04 -1.16758e+05 3.14095e+04 -8.53486e+04 Temperature Pressure (bar) Constr. rmsd 3.22589e+02 -4.84305e+01 1.89293e-04 DD step 1475999 load imb.: force 44.6% Step Time Lambda 1476000 29520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08934e+03 1.01768e+04 3.19699e+01 3.76766e+00 -8.73796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77159e+04 -1.76256e+04 -1.17419e+05 3.06905e+04 -8.67288e+04 Temperature Pressure (bar) Constr. rmsd 3.15204e+02 -7.44137e+00 1.98704e-04 DD step 1476999 load imb.: force 49.1% Step Time Lambda 1477000 29540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87655e+03 1.02294e+04 5.89897e+01 2.24226e+00 -8.68216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74795e+04 -1.75778e+04 -1.16712e+05 3.16128e+04 -8.50988e+04 Temperature Pressure (bar) Constr. rmsd 3.24677e+02 2.39345e+01 1.92338e-04 DD step 1477999 load imb.: force 47.7% Step Time Lambda 1478000 29560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89945e+03 1.03654e+04 3.90392e+01 7.20560e+00 -8.75287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72193e+04 -1.77673e+04 -1.17204e+05 3.10297e+04 -8.61746e+04 Temperature Pressure (bar) Constr. rmsd 3.18688e+02 2.83356e+01 1.94460e-04 DD step 1478999 load imb.: force 50.3% Step Time Lambda 1479000 29580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14746e+03 1.02689e+04 4.05682e+01 6.09455e+00 -8.75217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78160e+04 -1.77559e+04 -1.17631e+05 3.13765e+04 -8.62541e+04 Temperature Pressure (bar) Constr. rmsd 3.22250e+02 5.35128e+01 1.89498e-04 DD step 1479999 load imb.: force 45.3% Step Time Lambda 1480000 29600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99240e+03 1.03407e+04 4.04748e+01 1.21324e+01 -8.75803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72828e+04 -1.77110e+04 -1.17188e+05 3.13435e+04 -8.58449e+04 Temperature Pressure (bar) Constr. rmsd 3.21910e+02 -8.61685e+01 2.03252e-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) 5.16914e+03 1.01615e+04 3.95982e+01 4.38728e+00 -8.74578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71684e+04 -1.77442e+04 -1.16996e+05 3.06411e+04 -8.63547e+04 Temperature Pressure (bar) Constr. rmsd 3.14696e+02 -6.22091e+01 1.88957e-04 DD step 1481999 load imb.: force 51.7% Step Time Lambda 1482000 29640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91246e+03 1.05292e+04 4.15002e+01 3.67147e+00 -8.75417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78152e+04 -1.78444e+04 -1.17714e+05 3.14049e+04 -8.63095e+04 Temperature Pressure (bar) Constr. rmsd 3.22542e+02 -2.87316e+01 1.91030e-04 DD step 1482999 load imb.: force 42.8% Step Time Lambda 1483000 29660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90958e+03 1.03784e+04 2.98731e+01 3.96965e+00 -8.69082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76978e+04 -1.77595e+04 -1.17044e+05 3.06092e+04 -8.64344e+04 Temperature Pressure (bar) Constr. rmsd 3.14370e+02 -1.34216e+02 1.91994e-04 DD step 1483999 load imb.: force 43.8% Step Time Lambda 1484000 29680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03258e+03 1.05729e+04 4.36500e+01 3.09038e+00 -8.73200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75507e+04 -1.78065e+04 -1.17025e+05 3.14246e+04 -8.56004e+04 Temperature Pressure (bar) Constr. rmsd 3.22743e+02 -1.62651e+01 1.99773e-04 DD step 1484999 load imb.: force 47.0% Step Time Lambda 1485000 29700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95590e+03 1.03149e+04 4.75771e+01 9.56553e+00 -8.73120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76303e+04 -1.77972e+04 -1.17412e+05 3.12211e+04 -8.61905e+04 Temperature Pressure (bar) Constr. rmsd 3.20653e+02 -4.73484e+00 1.88836e-04 DD step 1485999 load imb.: force 45.6% Step Time Lambda 1486000 29720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99122e+03 1.04435e+04 2.70015e+01 2.70604e+00 -8.72534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80177e+04 -1.78719e+04 -1.17679e+05 3.09755e+04 -8.67030e+04 Temperature Pressure (bar) Constr. rmsd 3.18131e+02 -2.49854e+01 1.98736e-04 DD step 1486999 load imb.: force 42.2% Step Time Lambda 1487000 29740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04674e+03 1.04002e+04 5.53883e+01 3.42418e+00 -8.71898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80578e+04 -1.78731e+04 -1.17615e+05 3.16933e+04 -8.59215e+04 Temperature Pressure (bar) Constr. rmsd 3.25504e+02 1.82078e+00 1.90380e-04 DD step 1487999 load imb.: force 45.4% Step Time Lambda 1488000 29760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03774e+03 1.03201e+04 3.18841e+01 5.06404e+00 -8.71505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75627e+04 -1.77020e+04 -1.17020e+05 3.14136e+04 -8.56068e+04 Temperature Pressure (bar) Constr. rmsd 3.22631e+02 4.43646e+01 1.97598e-04 DD step 1488999 load imb.: force 43.5% Step Time Lambda 1489000 29780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06852e+03 1.01309e+04 3.57802e+01 1.18520e+01 -8.77678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72200e+04 -1.75858e+04 -1.17327e+05 3.10243e+04 -8.63022e+04 Temperature Pressure (bar) Constr. rmsd 3.18632e+02 4.88220e+01 2.00974e-04 DD step 1489999 load imb.: force 46.8% Step Time Lambda 1490000 29800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11562e+03 1.02979e+04 2.63875e+01 4.03713e+00 -8.75775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76832e+04 -1.78070e+04 -1.17624e+05 3.09536e+04 -8.66701e+04 Temperature Pressure (bar) Constr. rmsd 3.17906e+02 6.74152e+01 2.05887e-04 DD step 1490999 load imb.: force 42.9% Step Time Lambda 1491000 29820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00931e+03 1.03104e+04 5.13490e+01 4.93111e+00 -8.70235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71959e+04 -1.78187e+04 -1.16662e+05 3.09655e+04 -8.56967e+04 Temperature Pressure (bar) Constr. rmsd 3.18028e+02 -6.86465e+01 1.83957e-04 DD step 1491999 load imb.: force 42.5% Step Time Lambda 1492000 29840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32185e+03 1.01908e+04 5.39714e+01 2.79508e+00 -8.79147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76009e+04 -1.78931e+04 -1.17839e+05 3.11111e+04 -8.67282e+04 Temperature Pressure (bar) Constr. rmsd 3.19524e+02 4.02234e+01 1.93331e-04 DD step 1492999 load imb.: force 47.3% Step Time Lambda 1493000 29860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33269e+03 1.03988e+04 4.75682e+01 6.80289e+00 -8.76256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75129e+04 -1.79082e+04 -1.17261e+05 3.11684e+04 -8.60924e+04 Temperature Pressure (bar) Constr. rmsd 3.20112e+02 -4.03658e+01 1.87468e-04 DD step 1493999 load imb.: force 44.4% Step Time Lambda 1494000 29880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15076e+03 1.03983e+04 3.70082e+01 2.33412e+00 -8.69676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73356e+04 -1.79240e+04 -1.16639e+05 3.08961e+04 -8.57427e+04 Temperature Pressure (bar) Constr. rmsd 3.17316e+02 -9.23573e+01 1.98369e-04 DD step 1494999 load imb.: force 44.1% Step Time Lambda 1495000 29900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96941e+03 1.01043e+04 4.61366e+01 7.31524e+00 -8.73920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69452e+04 -1.77945e+04 -1.17005e+05 3.10612e+04 -8.59433e+04 Temperature Pressure (bar) Constr. rmsd 3.19012e+02 5.79017e+01 1.83070e-04 DD step 1495999 load imb.: force 45.4% Step Time Lambda 1496000 29920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20560e+03 1.03716e+04 3.60885e+01 3.53529e+00 -8.79825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76400e+04 -1.78717e+04 -1.17877e+05 3.11478e+04 -8.67297e+04 Temperature Pressure (bar) Constr. rmsd 3.19900e+02 1.63372e+01 1.92460e-04 DD step 1496999 load imb.: force 48.7% Step Time Lambda 1497000 29940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90643e+03 1.01074e+04 4.51779e+01 6.32922e+00 -8.76860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72540e+04 -1.77527e+04 -1.17627e+05 3.12884e+04 -8.63388e+04 Temperature Pressure (bar) Constr. rmsd 3.21345e+02 -3.86350e+01 2.08087e-04 DD step 1497999 load imb.: force 47.4% Step Time Lambda 1498000 29960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00427e+03 1.02701e+04 4.67267e+01 3.26621e+00 -8.72637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74635e+04 -1.79444e+04 -1.17347e+05 3.15038e+04 -8.58434e+04 Temperature Pressure (bar) Constr. rmsd 3.23557e+02 4.07909e+00 1.81568e-04 DD step 1498999 load imb.: force 42.5% Step Time Lambda 1499000 29980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.48896e+03 1.03698e+04 4.04084e+01 1.84901e+00 -8.78719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76062e+04 -1.78568e+04 -1.17434e+05 3.13126e+04 -8.61213e+04 Temperature Pressure (bar) Constr. rmsd 3.21594e+02 -9.61291e+00 1.86132e-04 DD step 1499999 load imb.: force 44.3% Step Time Lambda 1500000 30000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18342e+03 1.05221e+04 4.67829e+01 4.02079e+00 -8.72052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72106e+04 -1.81023e+04 -1.16762e+05 3.13361e+04 -8.54256e+04 Temperature Pressure (bar) Constr. rmsd 3.21834e+02 -7.56502e+01 2.05735e-04 DD step 1500999 load imb.: force 42.4% Step Time Lambda 1501000 30020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16417e+03 1.03300e+04 2.04270e+01 8.51267e+00 -8.82918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75765e+04 -1.80098e+04 -1.18355e+05 3.13838e+04 -8.69712e+04 Temperature Pressure (bar) Constr. rmsd 3.22324e+02 -8.79150e+01 2.05030e-04 DD step 1501999 load imb.: force 42.5% Step Time Lambda 1502000 30040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24398e+03 1.03589e+04 3.39296e+01 1.04938e+01 -8.68488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77844e+04 -1.80428e+04 -1.17029e+05 3.12354e+04 -8.57934e+04 Temperature Pressure (bar) Constr. rmsd 3.20801e+02 -1.82982e+01 1.84805e-04 DD step 1502999 load imb.: force 47.9% Step Time Lambda 1503000 30060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18285e+03 1.02141e+04 4.85636e+01 3.94623e+00 -8.70251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73020e+04 -1.78687e+04 -1.16746e+05 3.13501e+04 -8.53962e+04 Temperature Pressure (bar) Constr. rmsd 3.21979e+02 6.87624e+01 1.88142e-04 DD step 1503999 load imb.: force 49.1% Step Time Lambda 1504000 30080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00873e+03 1.04186e+04 4.22506e+01 8.55101e+00 -8.69886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76303e+04 -1.78365e+04 -1.16977e+05 3.11755e+04 -8.58017e+04 Temperature Pressure (bar) Constr. rmsd 3.20185e+02 1.82255e+01 1.98643e-04 DD step 1504999 load imb.: force 49.3% Step Time Lambda 1505000 30100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26954e+03 1.02527e+04 4.68306e+01 1.37863e+01 -8.74462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70060e+04 -1.77162e+04 -1.16586e+05 3.14333e+04 -8.51523e+04 Temperature Pressure (bar) Constr. rmsd 3.22833e+02 3.23356e+01 1.92605e-04 DD step 1505999 load imb.: force 45.9% Step Time Lambda 1506000 30120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16001e+03 1.01710e+04 4.81515e+01 1.51147e+00 -8.74530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74731e+04 -1.77976e+04 -1.17343e+05 3.17110e+04 -8.56320e+04 Temperature Pressure (bar) Constr. rmsd 3.25685e+02 1.64374e+01 2.20495e-04 DD step 1506999 load imb.: force 43.5% Step Time Lambda 1507000 30140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15305e+03 1.05235e+04 4.90476e+01 1.54499e+00 -8.76245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75004e+04 -1.79450e+04 -1.17343e+05 3.09873e+04 -8.63556e+04 Temperature Pressure (bar) Constr. rmsd 3.18252e+02 -2.96769e-01 1.98464e-04 DD step 1507999 load imb.: force 42.6% Step Time Lambda 1508000 30160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20676e+03 1.01255e+04 3.72545e+01 3.57068e+00 -8.76572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72654e+04 -1.78398e+04 -1.17389e+05 3.13868e+04 -8.60027e+04 Temperature Pressure (bar) Constr. rmsd 3.22355e+02 9.73370e+01 1.98801e-04 DD step 1508999 load imb.: force 46.2% Step Time Lambda 1509000 30180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05578e+03 1.03302e+04 3.33143e+01 6.29811e+00 -8.75749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76079e+04 -1.79119e+04 -1.17669e+05 3.15562e+04 -8.61130e+04 Temperature Pressure (bar) Constr. rmsd 3.24095e+02 9.01896e+01 1.98018e-04 DD step 1509999 load imb.: force 47.2% Step Time Lambda 1510000 30200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.75097e+03 1.03083e+04 3.69574e+01 5.06672e+00 -8.73087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73657e+04 -1.77181e+04 -1.17291e+05 3.09160e+04 -8.63751e+04 Temperature Pressure (bar) Constr. rmsd 3.17520e+02 4.69933e+01 1.87401e-04 DD step 1510999 load imb.: force 46.2% Step Time Lambda 1511000 30220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13519e+03 1.02113e+04 4.04498e+01 3.78559e+00 -8.76567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77134e+04 -1.78397e+04 -1.17819e+05 3.17426e+04 -8.60764e+04 Temperature Pressure (bar) Constr. rmsd 3.26010e+02 1.06076e+02 1.91864e-04 DD step 1511999 load imb.: force 42.1% Step Time Lambda 1512000 30240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21558e+03 1.04535e+04 4.54329e+01 5.85377e+00 -8.77584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77616e+04 -1.75908e+04 -1.17390e+05 3.12888e+04 -8.61015e+04 Temperature Pressure (bar) Constr. rmsd 3.21349e+02 4.46668e+00 1.92534e-04 DD step 1512999 load imb.: force 44.1% Step Time Lambda 1513000 30260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16187e+03 1.02815e+04 5.02285e+01 7.96870e+00 -8.72641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73073e+04 -1.77838e+04 -1.16854e+05 3.15316e+04 -8.53221e+04 Temperature Pressure (bar) Constr. rmsd 3.23842e+02 -4.46459e+00 1.81518e-04 DD step 1513999 load imb.: force 41.0% Step Time Lambda 1514000 30280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10258e+03 1.03451e+04 4.89086e+01 6.07306e+00 -8.75568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79050e+04 -1.78547e+04 -1.17814e+05 3.13018e+04 -8.65120e+04 Temperature Pressure (bar) Constr. rmsd 3.21483e+02 1.70935e+01 1.95126e-04 DD step 1514999 load imb.: force 43.0% Step Time Lambda 1515000 30300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39490e+03 9.91807e+03 3.75861e+01 3.42526e+00 -8.77565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75147e+04 -1.77896e+04 -1.17707e+05 3.10176e+04 -8.66891e+04 Temperature Pressure (bar) Constr. rmsd 3.18564e+02 4.91933e+01 1.80010e-04 DD step 1515999 load imb.: force 42.1% Step Time Lambda 1516000 30320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05431e+03 1.03285e+04 3.24388e+01 4.14717e+00 -8.78854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71779e+04 -1.77977e+04 -1.17442e+05 3.10748e+04 -8.63668e+04 Temperature Pressure (bar) Constr. rmsd 3.19150e+02 -3.84389e+01 2.12567e-04 DD step 1516999 load imb.: force 44.6% Step Time Lambda 1517000 30340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82242e+03 1.03279e+04 4.76762e+01 6.29256e+00 -8.71455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77416e+04 -1.76782e+04 -1.17361e+05 3.07566e+04 -8.66044e+04 Temperature Pressure (bar) Constr. rmsd 3.15883e+02 1.25330e+02 1.94553e-04 DD step 1517999 load imb.: force 46.6% Step Time Lambda 1518000 30360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04835e+03 1.05654e+04 5.18405e+01 2.61764e+00 -8.71942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76160e+04 -1.79579e+04 -1.17100e+05 3.09373e+04 -8.61626e+04 Temperature Pressure (bar) Constr. rmsd 3.17739e+02 -1.80353e+01 2.06672e-04 DD step 1518999 load imb.: force 46.3% Step Time Lambda 1519000 30380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24417e+03 1.01823e+04 2.64844e+01 1.17043e+01 -8.68821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73907e+04 -1.77856e+04 -1.16594e+05 3.13768e+04 -8.52169e+04 Temperature Pressure (bar) Constr. rmsd 3.22253e+02 -4.01647e+01 2.04320e-04 DD step 1519999 load imb.: force 45.8% Step Time Lambda 1520000 30400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07915e+03 1.03312e+04 4.39835e+01 1.31353e+00 -8.69816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75740e+04 -1.78175e+04 -1.16918e+05 3.14907e+04 -8.54268e+04 Temperature Pressure (bar) Constr. rmsd 3.23422e+02 2.80723e+01 2.05595e-04 DD step 1520999 load imb.: force 44.0% Step Time Lambda 1521000 30420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30339e+03 1.03011e+04 3.47507e+01 7.12753e+00 -8.77264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75308e+04 -1.79578e+04 -1.17569e+05 3.17964e+04 -8.57723e+04 Temperature Pressure (bar) Constr. rmsd 3.26562e+02 1.25188e+01 2.02124e-04 DD step 1521999 load imb.: force 45.3% Step Time Lambda 1522000 30440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97373e+03 1.05477e+04 3.11750e+01 4.90838e+00 -8.71703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78552e+04 -1.78728e+04 -1.17341e+05 3.11324e+04 -8.62085e+04 Temperature Pressure (bar) Constr. rmsd 3.19742e+02 -4.33633e+01 1.91427e-04 DD step 1522999 load imb.: force 44.0% Step Time Lambda 1523000 30460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16342e+03 1.00999e+04 4.30873e+01 4.59131e+00 -8.75751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74690e+04 -1.77256e+04 -1.17459e+05 3.08146e+04 -8.66441e+04 Temperature Pressure (bar) Constr. rmsd 3.16479e+02 -5.47731e+01 1.83075e-04 DD step 1523999 load imb.: force 45.4% Step Time Lambda 1524000 30480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35601e+03 1.05401e+04 3.85518e+01 6.70788e+00 -8.75212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72890e+04 -1.79492e+04 -1.16818e+05 3.06423e+04 -8.61758e+04 Temperature Pressure (bar) Constr. rmsd 3.14709e+02 -1.22222e+02 1.90406e-04 DD step 1524999 load imb.: force 44.5% Step Time Lambda 1525000 30500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22923e+03 1.05767e+04 2.85049e+01 8.55392e+00 -8.78307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75908e+04 -1.79214e+04 -1.17500e+05 3.09590e+04 -8.65411e+04 Temperature Pressure (bar) Constr. rmsd 3.17961e+02 2.04035e+01 1.94052e-04 DD step 1525999 load imb.: force 45.7% Step Time Lambda 1526000 30520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90322e+03 1.03662e+04 4.31702e+01 6.22082e+00 -8.70566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75104e+04 -1.77899e+04 -1.17038e+05 3.13592e+04 -8.56789e+04 Temperature Pressure (bar) Constr. rmsd 3.22072e+02 -4.30979e+01 1.78718e-04 DD step 1526999 load imb.: force 43.0% Step Time Lambda 1527000 30540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10238e+03 1.03710e+04 5.45777e+01 7.05599e+00 -8.74295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68419e+04 -1.77489e+04 -1.16485e+05 3.11475e+04 -8.53378e+04 Temperature Pressure (bar) Constr. rmsd 3.19898e+02 -2.91911e+01 1.96433e-04 Writing checkpoint, step 1527620 at Tue Dec 2 14:22:06 2014 DD step 1527999 load imb.: force 43.3% Step Time Lambda 1528000 30560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24621e+03 1.01877e+04 3.19746e+01 3.54598e+00 -8.70999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75109e+04 -1.77598e+04 -1.16901e+05 3.12416e+04 -8.56596e+04 Temperature Pressure (bar) Constr. rmsd 3.20864e+02 3.19423e+01 1.91414e-04 DD step 1528999 load imb.: force 49.1% Step Time Lambda 1529000 30580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05145e+03 1.03633e+04 4.52950e+01 5.10766e+00 -8.75370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74213e+04 -1.77671e+04 -1.17260e+05 3.13613e+04 -8.58989e+04 Temperature Pressure (bar) Constr. rmsd 3.22094e+02 -9.79031e+00 1.94050e-04 DD step 1529999 load imb.: force 44.6% Step Time Lambda 1530000 30600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21746e+03 1.01436e+04 3.62076e+01 5.02704e+00 -8.76382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69593e+04 -1.77105e+04 -1.16906e+05 3.11328e+04 -8.57728e+04 Temperature Pressure (bar) Constr. rmsd 3.19747e+02 5.84739e+01 1.85933e-04 DD step 1530999 load imb.: force 44.3% Step Time Lambda 1531000 30620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19969e+03 1.03859e+04 5.60821e+01 6.76258e-01 -8.75667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73302e+04 -1.78599e+04 -1.17114e+05 3.14630e+04 -8.56515e+04 Temperature Pressure (bar) Constr. rmsd 3.23138e+02 -7.94105e+01 2.04840e-04 DD step 1531999 load imb.: force 45.0% Step Time Lambda 1532000 30640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02643e+03 1.02201e+04 1.82087e+01 6.12029e+00 -8.73845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67396e+04 -1.77726e+04 -1.16626e+05 3.08584e+04 -8.57676e+04 Temperature Pressure (bar) Constr. rmsd 3.16928e+02 -4.34261e+01 1.97416e-04 DD step 1532999 load imb.: force 46.1% Step Time Lambda 1533000 30660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24124e+03 1.03325e+04 4.06025e+01 2.61913e+00 -8.72253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75712e+04 -1.79400e+04 -1.17120e+05 3.15552e+04 -8.55643e+04 Temperature Pressure (bar) Constr. rmsd 3.24085e+02 5.66098e+01 2.01047e-04 DD step 1533999 load imb.: force 44.2% Step Time Lambda 1534000 30680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09475e+03 1.03101e+04 3.15168e+01 4.07462e+00 -8.79317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75270e+04 -1.78543e+04 -1.17872e+05 3.09425e+04 -8.69299e+04 Temperature Pressure (bar) Constr. rmsd 3.17792e+02 -6.82472e+01 1.86985e-04 DD step 1534999 load imb.: force 43.8% Step Time Lambda 1535000 30700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10166e+03 1.01460e+04 4.46028e+01 4.01853e+00 -8.81089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70808e+04 -1.78680e+04 -1.17762e+05 3.08650e+04 -8.68965e+04 Temperature Pressure (bar) Constr. rmsd 3.16997e+02 -2.52637e+01 1.89770e-04 DD step 1535999 load imb.: force 42.7% Step Time Lambda 1536000 30720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22243e+03 1.02239e+04 4.29426e+01 1.25335e+01 -8.77369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73581e+04 -1.78655e+04 -1.17459e+05 3.10907e+04 -8.63681e+04 Temperature Pressure (bar) Constr. rmsd 3.19315e+02 4.78474e+01 1.91112e-04 DD step 1536999 load imb.: force 45.8% Step Time Lambda 1537000 30740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14937e+03 1.01442e+04 3.48786e+01 6.56431e+00 -8.79266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71473e+04 -1.78583e+04 -1.17597e+05 3.08627e+04 -8.67346e+04 Temperature Pressure (bar) Constr. rmsd 3.16973e+02 2.14751e+01 1.87513e-04 DD step 1537999 load imb.: force 49.9% Step Time Lambda 1538000 30760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28394e+03 1.01061e+04 3.36974e+01 2.53132e+00 -8.81907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69571e+04 -1.77586e+04 -1.17480e+05 3.11172e+04 -8.63628e+04 Temperature Pressure (bar) Constr. rmsd 3.19587e+02 1.49962e+00 1.85252e-04 DD step 1538999 load imb.: force 46.3% Step Time Lambda 1539000 30780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16765e+03 1.05289e+04 3.88512e+01 6.94484e+00 -8.74617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78053e+04 -1.79926e+04 -1.17517e+05 3.12104e+04 -8.63068e+04 Temperature Pressure (bar) Constr. rmsd 3.20544e+02 3.33837e+01 1.83227e-04 DD step 1539999 load imb.: force 44.0% Step Time Lambda 1540000 30800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01709e+03 1.02495e+04 3.49198e+01 4.38889e+00 -8.72185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73276e+04 -1.77470e+04 -1.16987e+05 3.11173e+04 -8.58700e+04 Temperature Pressure (bar) Constr. rmsd 3.19587e+02 3.69523e+00 1.85688e-04 DD step 1540999 load imb.: force 43.6% Step Time Lambda 1541000 30820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41216e+03 1.02030e+04 3.62702e+01 3.10139e+00 -8.73978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76810e+04 -1.80335e+04 -1.17458e+05 3.11799e+04 -8.62779e+04 Temperature Pressure (bar) Constr. rmsd 3.20231e+02 6.50157e+01 1.90675e-04 DD step 1541999 load imb.: force 44.4% Step Time Lambda 1542000 30840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99549e+03 1.02723e+04 3.43771e+01 6.57789e+00 -8.73918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75069e+04 -1.78392e+04 -1.17429e+05 3.16214e+04 -8.58077e+04 Temperature Pressure (bar) Constr. rmsd 3.24765e+02 7.21332e+01 1.91115e-04 DD step 1542999 load imb.: force 45.7% Step Time Lambda 1543000 30860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37714e+03 1.02901e+04 5.73339e+01 3.71198e+00 -8.76963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73888e+04 -1.79360e+04 -1.17293e+05 3.10109e+04 -8.62819e+04 Temperature Pressure (bar) Constr. rmsd 3.18494e+02 -4.45700e+00 1.87890e-04 DD step 1543999 load imb.: force 45.7% Step Time Lambda 1544000 30880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18287e+03 1.05616e+04 3.91112e+01 1.91909e+00 -8.70650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78075e+04 -1.80190e+04 -1.17106e+05 3.14287e+04 -8.56773e+04 Temperature Pressure (bar) Constr. rmsd 3.22786e+02 1.03548e+01 1.94475e-04 DD step 1544999 load imb.: force 48.0% Step Time Lambda 1545000 30900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07409e+03 1.04770e+04 5.69855e+01 1.00897e+00 -8.78499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76827e+04 -1.78658e+04 -1.17789e+05 3.16533e+04 -8.61361e+04 Temperature Pressure (bar) Constr. rmsd 3.25093e+02 -3.01971e+01 2.15305e-04 DD step 1545999 load imb.: force 42.7% Step Time Lambda 1546000 30920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21097e+03 1.04875e+04 4.40257e+01 3.29323e+00 -8.74009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78823e+04 -1.78539e+04 -1.17391e+05 3.10409e+04 -8.63504e+04 Temperature Pressure (bar) Constr. rmsd 3.18803e+02 -7.12871e+01 1.82741e-04 DD step 1546999 load imb.: force 43.9% Step Time Lambda 1547000 30940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21816e+03 1.03299e+04 4.91032e+01 2.80835e+00 -8.73722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72328e+04 -1.76718e+04 -1.16677e+05 3.14569e+04 -8.52199e+04 Temperature Pressure (bar) Constr. rmsd 3.23076e+02 -1.51535e+01 1.98090e-04 DD step 1547999 load imb.: force 48.4% Step Time Lambda 1548000 30960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20673e+03 1.02149e+04 3.24560e+01 4.67558e+00 -8.71091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73398e+04 -1.76391e+04 -1.16629e+05 3.11833e+04 -8.54460e+04 Temperature Pressure (bar) Constr. rmsd 3.20266e+02 -6.25058e+01 1.93404e-04 DD step 1548999 load imb.: force 48.0% Step Time Lambda 1549000 30980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01468e+03 1.04343e+04 3.03515e+01 1.02262e+01 -8.72616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77638e+04 -1.77393e+04 -1.17275e+05 3.06888e+04 -8.65863e+04 Temperature Pressure (bar) Constr. rmsd 3.15187e+02 4.12709e+01 1.85468e-04 DD step 1549999 load imb.: force 44.4% Step Time Lambda 1550000 31000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93264e+03 1.02990e+04 4.55451e+01 2.34848e+00 -8.74937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74246e+04 -1.76939e+04 -1.17333e+05 3.10004e+04 -8.63324e+04 Temperature Pressure (bar) Constr. rmsd 3.18386e+02 -1.07446e+02 1.91459e-04 DD step 1550999 load imb.: force 42.6% Step Time Lambda 1551000 31020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18161e+03 1.02966e+04 4.21758e+01 7.10566e+00 -8.69415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77255e+04 -1.79192e+04 -1.17059e+05 3.06275e+04 -8.64313e+04 Temperature Pressure (bar) Constr. rmsd 3.14557e+02 -4.23377e+01 1.77435e-04 DD step 1551999 load imb.: force 45.0% Step Time Lambda 1552000 31040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93151e+03 1.02377e+04 6.67608e+01 5.29164e+00 -8.78273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72454e+04 -1.77462e+04 -1.17578e+05 3.13349e+04 -8.62427e+04 Temperature Pressure (bar) Constr. rmsd 3.21823e+02 4.93526e+01 1.87779e-04 DD step 1552999 load imb.: force 46.5% Step Time Lambda 1553000 31060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35587e+03 1.02239e+04 5.53849e+01 4.15877e+00 -8.73168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74099e+04 -1.79928e+04 -1.17080e+05 3.12000e+04 -8.58802e+04 Temperature Pressure (bar) Constr. rmsd 3.20437e+02 3.73269e+01 2.00168e-04 DD step 1553999 load imb.: force 44.3% Step Time Lambda 1554000 31080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09351e+03 1.02599e+04 2.82764e+01 4.09804e+00 -8.73871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72011e+04 -1.77957e+04 -1.16998e+05 3.09631e+04 -8.60349e+04 Temperature Pressure (bar) Constr. rmsd 3.18004e+02 6.35495e+00 1.89716e-04 DD step 1554999 load imb.: force 45.9% Step Time Lambda 1555000 31100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18948e+03 1.02939e+04 4.74085e+01 1.25724e+01 -8.77078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76985e+04 -1.78983e+04 -1.17761e+05 3.09331e+04 -8.68281e+04 Temperature Pressure (bar) Constr. rmsd 3.17696e+02 -2.09538e+01 1.81525e-04 DD step 1555999 load imb.: force 45.0% Step Time Lambda 1556000 31120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14253e+03 1.03738e+04 3.76775e+01 4.42573e+00 -8.77191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75569e+04 -1.79806e+04 -1.17698e+05 3.14177e+04 -8.62806e+04 Temperature Pressure (bar) Constr. rmsd 3.22673e+02 -8.99681e+01 2.00758e-04 DD step 1556999 load imb.: force 48.9% Step Time Lambda 1557000 31140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03711e+03 1.03514e+04 3.17462e+01 4.66571e+00 -8.76794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76311e+04 -1.79129e+04 -1.17799e+05 3.11490e+04 -8.66496e+04 Temperature Pressure (bar) Constr. rmsd 3.19913e+02 2.71374e+01 2.05713e-04 DD step 1557999 load imb.: force 44.4% Step Time Lambda 1558000 31160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02442e+03 1.03439e+04 4.30689e+01 3.11806e+00 -8.76863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72859e+04 -1.78422e+04 -1.17400e+05 3.13039e+04 -8.60960e+04 Temperature Pressure (bar) Constr. rmsd 3.21504e+02 -2.52502e+01 1.99956e-04 DD step 1558999 load imb.: force 45.1% Step Time Lambda 1559000 31180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06366e+03 1.04954e+04 3.08598e+01 6.12203e+00 -8.75323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78133e+04 -1.78438e+04 -1.17593e+05 3.10902e+04 -8.65033e+04 Temperature Pressure (bar) Constr. rmsd 3.19309e+02 9.89216e+01 1.83168e-04 DD step 1559999 load imb.: force 44.0% Step Time Lambda 1560000 31200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99803e+03 1.04565e+04 3.25107e+01 8.06254e+00 -8.71243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80473e+04 -1.78898e+04 -1.17566e+05 3.07969e+04 -8.67695e+04 Temperature Pressure (bar) Constr. rmsd 3.16297e+02 5.70141e+01 1.90802e-04 DD step 1560999 load imb.: force 44.3% Step Time Lambda 1561000 31220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23730e+03 1.04358e+04 3.28879e+01 5.60932e+00 -8.72214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79299e+04 -1.79515e+04 -1.17391e+05 3.12851e+04 -8.61060e+04 Temperature Pressure (bar) Constr. rmsd 3.21311e+02 -3.13223e+01 1.98238e-04 DD step 1561999 load imb.: force 46.3% Step Time Lambda 1562000 31240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30827e+03 1.03925e+04 2.93753e+01 6.55867e+00 -8.76761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79727e+04 -1.80245e+04 -1.17937e+05 3.11265e+04 -8.68101e+04 Temperature Pressure (bar) Constr. rmsd 3.19682e+02 4.05583e+01 2.17627e-04 DD step 1562999 load imb.: force 42.5% Step Time Lambda 1563000 31260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17379e+03 1.02048e+04 5.00988e+01 5.38132e+00 -8.84743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73610e+04 -1.80238e+04 -1.18425e+05 3.11747e+04 -8.72504e+04 Temperature Pressure (bar) Constr. rmsd 3.20177e+02 -6.40639e+01 2.02347e-04 DD step 1563999 load imb.: force 43.9% Step Time Lambda 1564000 31280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02318e+03 1.05763e+04 4.81202e+01 1.62053e+01 -8.73122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79683e+04 -1.79596e+04 -1.17576e+05 3.10830e+04 -8.64934e+04 Temperature Pressure (bar) Constr. rmsd 3.19235e+02 -6.53412e+01 1.84115e-04 DD step 1564999 load imb.: force 47.9% Step Time Lambda 1565000 31300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07762e+03 1.04083e+04 3.90046e+01 8.96114e-01 -8.65727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78024e+04 -1.79077e+04 -1.16757e+05 3.16064e+04 -8.51507e+04 Temperature Pressure (bar) Constr. rmsd 3.24611e+02 -1.13460e+01 2.01074e-04 DD step 1565999 load imb.: force 45.1% Step Time Lambda 1566000 31320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46600e+03 1.04783e+04 4.00639e+01 1.21255e+01 -8.79076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78931e+04 -1.82543e+04 -1.18059e+05 3.13562e+04 -8.67024e+04 Temperature Pressure (bar) Constr. rmsd 3.22042e+02 -3.66195e+01 1.85912e-04 DD step 1566999 load imb.: force 46.2% Step Time Lambda 1567000 31340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05503e+03 1.02809e+04 4.04253e+01 6.84300e+00 -8.68413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80854e+04 -1.80879e+04 -1.17631e+05 3.16008e+04 -8.60306e+04 Temperature Pressure (bar) Constr. rmsd 3.24553e+02 -2.23627e+01 2.03178e-04 DD step 1567999 load imb.: force 48.8% Step Time Lambda 1568000 31360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98027e+03 1.03764e+04 4.55060e+01 6.48565e+00 -8.73515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75578e+04 -1.78760e+04 -1.17377e+05 3.06785e+04 -8.66982e+04 Temperature Pressure (bar) Constr. rmsd 3.15080e+02 -7.66477e+01 1.98618e-04 DD step 1568999 load imb.: force 46.3% Step Time Lambda 1569000 31380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15470e+03 1.01644e+04 6.37825e+01 5.49517e+00 -8.70335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73722e+04 -1.76911e+04 -1.16708e+05 3.10784e+04 -8.56301e+04 Temperature Pressure (bar) Constr. rmsd 3.19188e+02 -9.22582e+01 2.04043e-04 DD step 1569999 load imb.: force 45.4% Step Time Lambda 1570000 31400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95815e+03 1.02232e+04 2.40556e+01 8.38389e+00 -8.72443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73589e+04 -1.78435e+04 -1.17233e+05 3.08271e+04 -8.64058e+04 Temperature Pressure (bar) Constr. rmsd 3.16607e+02 3.75374e+01 1.99080e-04 DD step 1570999 load imb.: force 48.6% Step Time Lambda 1571000 31420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29377e+03 1.02549e+04 4.44296e+01 4.84865e+00 -8.76977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76561e+04 -1.78540e+04 -1.17610e+05 3.06197e+04 -8.69901e+04 Temperature Pressure (bar) Constr. rmsd 3.14477e+02 1.99240e+01 1.84504e-04 DD step 1571999 load imb.: force 47.3% Step Time Lambda 1572000 31440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95968e+03 1.02521e+04 3.71565e+01 3.77406e+00 -8.66991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78139e+04 -1.77649e+04 -1.17025e+05 3.09693e+04 -8.60558e+04 Temperature Pressure (bar) Constr. rmsd 3.18068e+02 2.70058e+01 1.86941e-04 DD step 1572999 load imb.: force 48.3% Step Time Lambda 1573000 31460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96568e+03 1.03557e+04 3.50572e+01 7.60327e+00 -8.73479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80226e+04 -1.78148e+04 -1.17821e+05 3.09412e+04 -8.68800e+04 Temperature Pressure (bar) Constr. rmsd 3.17779e+02 2.53171e+01 1.91431e-04 DD step 1573999 load imb.: force 43.1% Step Time Lambda 1574000 31480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95114e+03 1.03847e+04 4.62277e+01 6.56055e+00 -8.69469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81231e+04 -1.79541e+04 -1.17635e+05 3.11903e+04 -8.64451e+04 Temperature Pressure (bar) Constr. rmsd 3.20338e+02 -1.69979e+01 2.06585e-04 DD step 1574999 load imb.: force 45.5% Step Time Lambda 1575000 31500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11362e+03 1.06682e+04 2.12724e+01 1.87565e+00 -8.73505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79553e+04 -1.77450e+04 -1.17246e+05 3.10292e+04 -8.62167e+04 Temperature Pressure (bar) Constr. rmsd 3.18683e+02 1.14140e+02 1.89055e-04 DD step 1575999 load imb.: force 44.3% Step Time Lambda 1576000 31520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27578e+03 1.02685e+04 4.64404e+01 4.56692e+00 -8.73564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74439e+04 -1.80215e+04 -1.17227e+05 3.05850e+04 -8.66415e+04 Temperature Pressure (bar) Constr. rmsd 3.14120e+02 -5.72826e+00 1.96685e-04 DD step 1576999 load imb.: force 42.7% Step Time Lambda 1577000 31540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05501e+03 1.02051e+04 4.49054e+01 1.28369e+01 -8.73290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75301e+04 -1.76814e+04 -1.17223e+05 3.11181e+04 -8.61046e+04 Temperature Pressure (bar) Constr. rmsd 3.19595e+02 -1.00726e+01 2.10267e-04 DD step 1577999 load imb.: force 45.8% Step Time Lambda 1578000 31560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82782e+03 1.02123e+04 4.36569e+01 3.88865e+00 -8.74567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72745e+04 -1.75839e+04 -1.17227e+05 3.11689e+04 -8.60586e+04 Temperature Pressure (bar) Constr. rmsd 3.20117e+02 -2.10064e+01 1.94807e-04 DD step 1578999 load imb.: force 44.0% Step Time Lambda 1579000 31580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21430e+03 1.02003e+04 2.83455e+01 1.83146e+00 -8.74807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69798e+04 -1.77685e+04 -1.16784e+05 3.11521e+04 -8.56320e+04 Temperature Pressure (bar) Constr. rmsd 3.19945e+02 1.16193e+00 1.87008e-04 DD step 1579999 load imb.: force 42.8% Step Time Lambda 1580000 31600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13565e+03 1.02588e+04 2.26407e+01 7.80978e+00 -8.73292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76349e+04 -1.79521e+04 -1.17491e+05 3.13502e+04 -8.61412e+04 Temperature Pressure (bar) Constr. rmsd 3.21980e+02 -7.75577e+01 1.96914e-04 DD step 1580999 load imb.: force 46.9% Step Time Lambda 1581000 31620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07546e+03 1.01818e+04 3.85140e+01 3.35956e+00 -8.73871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78567e+04 -1.77526e+04 -1.17697e+05 3.12548e+04 -8.64424e+04 Temperature Pressure (bar) Constr. rmsd 3.21000e+02 5.32734e+01 1.93333e-04 DD step 1581999 load imb.: force 43.6% Step Time Lambda 1582000 31640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01344e+03 1.02215e+04 5.58802e+01 2.93854e+00 -8.80779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79249e+04 -1.79194e+04 -1.18628e+05 3.09905e+04 -8.76380e+04 Temperature Pressure (bar) Constr. rmsd 3.18285e+02 -2.38553e+01 1.95097e-04 DD step 1582999 load imb.: force 41.9% Step Time Lambda 1583000 31660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21042e+03 1.01851e+04 3.92289e+01 3.14393e+00 -8.72855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75035e+04 -1.78138e+04 -1.17165e+05 3.14656e+04 -8.56994e+04 Temperature Pressure (bar) Constr. rmsd 3.23164e+02 -7.06114e+01 2.07617e-04 DD step 1583999 load imb.: force 41.2% Step Time Lambda 1584000 31680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23224e+03 1.02051e+04 2.16532e+01 7.48049e+00 -8.79508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75107e+04 -1.77825e+04 -1.17778e+05 3.09753e+04 -8.68023e+04 Temperature Pressure (bar) Constr. rmsd 3.18129e+02 -1.85707e+01 1.97483e-04 DD step 1584999 load imb.: force 43.6% Step Time Lambda 1585000 31700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13902e+03 1.00345e+04 2.73876e+01 3.86831e+00 -8.74025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73326e+04 -1.77505e+04 -1.17281e+05 3.15666e+04 -8.57141e+04 Temperature Pressure (bar) Constr. rmsd 3.24202e+02 7.79112e+01 1.97449e-04 DD step 1585999 load imb.: force 46.9% Step Time Lambda 1586000 31720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00933e+03 1.03387e+04 4.77738e+01 9.51971e+00 -8.76145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81756e+04 -1.78621e+04 -1.18247e+05 3.06771e+04 -8.75699e+04 Temperature Pressure (bar) Constr. rmsd 3.15067e+02 4.96112e+01 1.89703e-04 DD step 1586999 load imb.: force 45.4% Step Time Lambda 1587000 31740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30435e+03 1.05483e+04 4.46666e+01 1.48058e+01 -8.74150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80407e+04 -1.81399e+04 -1.17683e+05 3.12163e+04 -8.64671e+04 Temperature Pressure (bar) Constr. rmsd 3.20604e+02 -3.03597e+01 1.98916e-04 DD step 1587999 load imb.: force 42.4% Step Time Lambda 1588000 31760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20983e+03 1.04427e+04 4.50091e+01 7.75633e+00 -8.77739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75454e+04 -1.76697e+04 -1.17284e+05 3.13892e+04 -8.58945e+04 Temperature Pressure (bar) Constr. rmsd 3.22380e+02 7.44337e+01 1.92842e-04 DD step 1588999 load imb.: force 49.1% Step Time Lambda 1589000 31780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00211e+03 1.00801e+04 3.26327e+01 1.23035e+01 -8.78065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75275e+04 -1.77616e+04 -1.17969e+05 3.14583e+04 -8.65103e+04 Temperature Pressure (bar) Constr. rmsd 3.23089e+02 4.21995e+01 1.94565e-04 DD step 1589999 load imb.: force 46.5% Step Time Lambda 1590000 31800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04606e+03 1.03637e+04 3.00687e+01 8.36688e+00 -8.76395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75305e+04 -1.77375e+04 -1.17459e+05 3.15894e+04 -8.58699e+04 Temperature Pressure (bar) Constr. rmsd 3.24436e+02 3.18852e+00 1.97295e-04 DD step 1590999 load imb.: force 51.2% Step Time Lambda 1591000 31820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30027e+03 1.03230e+04 2.48540e+01 8.83038e+00 -8.71472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79295e+04 -1.79808e+04 -1.17401e+05 3.17107e+04 -8.56899e+04 Temperature Pressure (bar) Constr. rmsd 3.25682e+02 -2.34723e+01 1.90943e-04 DD step 1591999 load imb.: force 45.6% Step Time Lambda 1592000 31840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96333e+03 1.04995e+04 4.23084e+01 1.43935e+00 -8.71277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74246e+04 -1.76944e+04 -1.16740e+05 3.05711e+04 -8.61690e+04 Temperature Pressure (bar) Constr. rmsd 3.13978e+02 2.62521e+01 1.86855e-04 DD step 1592999 load imb.: force 44.0% Step Time Lambda 1593000 31860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13145e+03 1.02723e+04 6.56666e+01 2.06285e+00 -8.74700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74766e+04 -1.78011e+04 -1.17276e+05 3.10302e+04 -8.62459e+04 Temperature Pressure (bar) Constr. rmsd 3.18693e+02 -3.70240e+01 1.99216e-04 DD step 1593999 load imb.: force 43.9% Step Time Lambda 1594000 31880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08231e+03 1.02245e+04 3.37555e+01 3.16764e+00 -8.77526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74650e+04 -1.77685e+04 -1.17642e+05 3.18168e+04 -8.58256e+04 Temperature Pressure (bar) Constr. rmsd 3.26771e+02 4.46819e+01 1.94600e-04 DD step 1594999 load imb.: force 45.2% Step Time Lambda 1595000 31900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85629e+03 1.02561e+04 4.29089e+01 4.82716e+00 -8.71976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75797e+04 -1.77028e+04 -1.17320e+05 3.10474e+04 -8.62725e+04 Temperature Pressure (bar) Constr. rmsd 3.18870e+02 3.73180e+01 1.89400e-04 DD step 1595999 load imb.: force 44.9% Step Time Lambda 1596000 31920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09679e+03 1.04234e+04 3.48666e+01 3.02843e+00 -8.68970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76959e+04 -1.77823e+04 -1.16817e+05 3.13279e+04 -8.54892e+04 Temperature Pressure (bar) Constr. rmsd 3.21750e+02 -7.58670e+01 1.79138e-04 DD step 1596999 load imb.: force 47.4% Step Time Lambda 1597000 31940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20540e+03 1.03879e+04 4.45256e+01 5.69828e+00 -8.74974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73297e+04 -1.78670e+04 -1.17051e+05 3.15949e+04 -8.54557e+04 Temperature Pressure (bar) Constr. rmsd 3.24492e+02 1.27805e+02 1.99972e-04 DD step 1597999 load imb.: force 42.5% Step Time Lambda 1598000 31960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21857e+03 1.01436e+04 4.15373e+01 7.83162e+00 -8.78320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70787e+04 -1.76319e+04 -1.17131e+05 3.12280e+04 -8.59030e+04 Temperature Pressure (bar) Constr. rmsd 3.20725e+02 -3.05365e+01 2.04582e-04 DD step 1598999 load imb.: force 47.9% Step Time Lambda 1599000 31980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21406e+03 1.02781e+04 5.10201e+01 4.42510e+00 -8.78662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76282e+04 -1.78510e+04 -1.17798e+05 3.10796e+04 -8.67182e+04 Temperature Pressure (bar) Constr. rmsd 3.19200e+02 -5.44222e+01 1.95494e-04 DD step 1599999 load imb.: force 42.0% Step Time Lambda 1600000 32000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99775e+03 1.02568e+04 3.88173e+01 1.98751e+00 -8.71471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72554e+04 -1.77657e+04 -1.16873e+05 3.10873e+04 -8.57855e+04 Temperature Pressure (bar) Constr. rmsd 3.19280e+02 -3.47758e+01 1.95451e-04 DD step 1600999 load imb.: force 47.1% Step Time Lambda 1601000 32020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07702e+03 1.02824e+04 4.25294e+01 1.92619e+00 -8.74831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77334e+04 -1.78451e+04 -1.17658e+05 3.09318e+04 -8.67258e+04 Temperature Pressure (bar) Constr. rmsd 3.17682e+02 -5.10078e+01 1.82812e-04 DD step 1601999 load imb.: force 44.7% Step Time Lambda 1602000 32040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96828e+03 1.02085e+04 3.79076e+01 8.58189e+00 -8.76158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73303e+04 -1.76147e+04 -1.17338e+05 3.10795e+04 -8.62580e+04 Temperature Pressure (bar) Constr. rmsd 3.19200e+02 5.42896e+01 2.00033e-04 DD step 1602999 load imb.: force 49.7% Step Time Lambda 1603000 32060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22902e+03 1.02893e+04 3.68078e+01 4.96727e+00 -8.70966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78483e+04 -1.77638e+04 -1.17149e+05 3.06825e+04 -8.64661e+04 Temperature Pressure (bar) Constr. rmsd 3.15122e+02 -5.46095e+00 1.83111e-04 DD step 1603999 load imb.: force 44.2% Step Time Lambda 1604000 32080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01643e+03 1.03216e+04 3.44012e+01 9.29242e+00 -8.75296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74640e+04 -1.77703e+04 -1.17382e+05 3.13036e+04 -8.60786e+04 Temperature Pressure (bar) Constr. rmsd 3.21501e+02 3.57394e+00 1.94507e-04 DD step 1604999 load imb.: force 41.9% Step Time Lambda 1605000 32100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09773e+03 1.01263e+04 8.61536e+01 5.96220e+00 -8.73451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74467e+04 -1.78085e+04 -1.17284e+05 3.14509e+04 -8.58332e+04 Temperature Pressure (bar) Constr. rmsd 3.23014e+02 7.75757e+01 1.96284e-04 DD step 1605999 load imb.: force 41.7% Step Time Lambda 1606000 32120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24581e+03 1.02058e+04 5.80763e+01 2.45634e+00 -8.77748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73672e+04 -1.77744e+04 -1.17404e+05 3.11590e+04 -8.62452e+04 Temperature Pressure (bar) Constr. rmsd 3.20016e+02 -2.68919e-01 1.96861e-04 DD step 1606999 load imb.: force 40.5% Step Time Lambda 1607000 32140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11311e+03 1.03336e+04 2.62259e+01 7.42602e+00 -8.82504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75156e+04 -1.77396e+04 -1.18025e+05 3.05917e+04 -8.74335e+04 Temperature Pressure (bar) Constr. rmsd 3.14189e+02 1.07699e+01 1.83173e-04 DD step 1607999 load imb.: force 44.6% Step Time Lambda 1608000 32160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10609e+03 1.02569e+04 6.59760e+01 5.95744e+00 -8.67063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74332e+04 -1.78979e+04 -1.16602e+05 3.12314e+04 -8.53710e+04 Temperature Pressure (bar) Constr. rmsd 3.20759e+02 3.83415e+01 1.94597e-04 DD step 1608999 load imb.: force 48.3% Step Time Lambda 1609000 32180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02866e+03 1.02234e+04 3.08120e+01 4.42658e+00 -8.76940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76523e+04 -1.77528e+04 -1.17812e+05 3.10966e+04 -8.67152e+04 Temperature Pressure (bar) Constr. rmsd 3.19375e+02 2.50369e+01 1.96455e-04 DD step 1609999 load imb.: force 41.0% Step Time Lambda 1610000 32200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24643e+03 1.03286e+04 3.61450e+01 4.17521e+00 -8.73467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74826e+04 -1.77798e+04 -1.16994e+05 3.07411e+04 -8.62526e+04 Temperature Pressure (bar) Constr. rmsd 3.15724e+02 1.21680e+01 1.88278e-04 DD step 1610999 load imb.: force 41.8% Step Time Lambda 1611000 32220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86031e+03 1.05190e+04 4.02806e+01 3.71131e-01 -8.74598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73678e+04 -1.78221e+04 -1.17230e+05 3.08321e+04 -8.63976e+04 Temperature Pressure (bar) Constr. rmsd 3.16658e+02 -1.00547e+02 1.85311e-04 DD step 1611999 load imb.: force 43.7% Step Time Lambda 1612000 32240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96525e+03 1.02863e+04 3.13548e+01 9.52995e+00 -8.68761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72686e+04 -1.78557e+04 -1.16708e+05 3.12155e+04 -8.54924e+04 Temperature Pressure (bar) Constr. rmsd 3.20596e+02 3.45723e+00 1.83331e-04 DD step 1612999 load imb.: force 47.2% Step Time Lambda 1613000 32260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88221e+03 1.02036e+04 4.98854e+01 7.47807e+00 -8.77317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67395e+04 -1.76113e+04 -1.16939e+05 3.08213e+04 -8.61180e+04 Temperature Pressure (bar) Constr. rmsd 3.16547e+02 7.98219e+00 1.97044e-04 DD step 1613999 load imb.: force 44.5% Step Time Lambda 1614000 32280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04030e+03 1.02384e+04 3.90807e+01 9.07499e+00 -8.76323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69192e+04 -1.78042e+04 -1.17029e+05 3.08123e+04 -8.62166e+04 Temperature Pressure (bar) Constr. rmsd 3.16455e+02 -4.49980e+01 1.91856e-04 DD step 1614999 load imb.: force 46.9% Step Time Lambda 1615000 32300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93104e+03 1.03459e+04 3.51736e+01 1.64934e+01 -8.79765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76046e+04 -1.78808e+04 -1.18133e+05 3.12263e+04 -8.69070e+04 Temperature Pressure (bar) Constr. rmsd 3.20707e+02 1.15440e+01 1.98121e-04 DD step 1615999 load imb.: force 46.6% Step Time Lambda 1616000 32320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10894e+03 1.05293e+04 4.63638e+01 1.15535e+01 -8.76424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79273e+04 -1.80857e+04 -1.17959e+05 3.05746e+04 -8.73848e+04 Temperature Pressure (bar) Constr. rmsd 3.14013e+02 -7.56940e+01 2.04996e-04 DD step 1616999 load imb.: force 45.4% Step Time Lambda 1617000 32340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27615e+03 1.03509e+04 3.72817e+01 4.31408e+00 -8.76142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74962e+04 -1.79880e+04 -1.17430e+05 3.09137e+04 -8.65161e+04 Temperature Pressure (bar) Constr. rmsd 3.17496e+02 -7.59919e+01 1.87457e-04 DD step 1617999 load imb.: force 44.8% Step Time Lambda 1618000 32360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99652e+03 1.04807e+04 2.24361e+01 6.44649e+00 -8.68462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75401e+04 -1.78053e+04 -1.16686e+05 3.09421e+04 -8.57434e+04 Temperature Pressure (bar) Constr. rmsd 3.17788e+02 2.51831e+01 1.80472e-04 DD step 1618999 load imb.: force 49.6% Step Time Lambda 1619000 32380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19145e+03 1.05427e+04 4.67876e+01 9.62540e+00 -8.75832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79588e+04 -1.79289e+04 -1.17680e+05 3.17846e+04 -8.58958e+04 Temperature Pressure (bar) Constr. rmsd 3.26441e+02 6.02334e+00 1.98001e-04 DD step 1619999 load imb.: force 45.8% Step Time Lambda 1620000 32400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13055e+03 1.02499e+04 3.68253e+01 2.25135e+00 -8.75224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74273e+04 -1.79244e+04 -1.17455e+05 3.08327e+04 -8.66220e+04 Temperature Pressure (bar) Constr. rmsd 3.16665e+02 5.37943e+01 1.88074e-04 DD step 1620999 load imb.: force 43.2% Step Time Lambda 1621000 32420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94429e+03 1.03812e+04 3.87363e+01 5.16975e+00 -8.69985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80615e+04 -1.78333e+04 -1.17524e+05 3.10259e+04 -8.64980e+04 Temperature Pressure (bar) Constr. rmsd 3.18649e+02 6.17545e+01 1.92182e-04 DD step 1621999 load imb.: force 44.8% Step Time Lambda 1622000 32440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06492e+03 1.02928e+04 5.02999e+01 6.01878e+00 -8.71114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76212e+04 -1.77918e+04 -1.17110e+05 3.11004e+04 -8.60100e+04 Temperature Pressure (bar) Constr. rmsd 3.19414e+02 -9.90253e+00 2.17434e-04 DD step 1622999 load imb.: force 44.4% Step Time Lambda 1623000 32460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87011e+03 1.03718e+04 3.86711e+01 4.20922e+00 -8.73230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76938e+04 -1.77181e+04 -1.17450e+05 3.11450e+04 -8.63051e+04 Temperature Pressure (bar) Constr. rmsd 3.19872e+02 -2.52983e+01 1.98859e-04 DD step 1623999 load imb.: force 42.4% Step Time Lambda 1624000 32480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33475e+03 1.03222e+04 5.71645e+01 4.20601e+00 -8.77154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75995e+04 -1.78175e+04 -1.17414e+05 3.17486e+04 -8.56656e+04 Temperature Pressure (bar) Constr. rmsd 3.26071e+02 -1.19059e+01 1.99235e-04 DD step 1624999 load imb.: force 42.9% Step Time Lambda 1625000 32500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06075e+03 1.00164e+04 3.30495e+01 3.62087e+00 -8.74762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71723e+04 -1.76319e+04 -1.17167e+05 3.12933e+04 -8.58733e+04 Temperature Pressure (bar) Constr. rmsd 3.21395e+02 1.16114e+01 1.90406e-04 DD step 1625999 load imb.: force 43.4% Step Time Lambda 1626000 32520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23662e+03 1.02872e+04 3.37950e+01 8.83770e+00 -8.75732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73114e+04 -1.78802e+04 -1.17198e+05 3.11699e+04 -8.60285e+04 Temperature Pressure (bar) Constr. rmsd 3.20128e+02 -2.68186e+01 1.93151e-04 DD step 1626999 load imb.: force 44.3% Step Time Lambda 1627000 32540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16626e+03 1.04240e+04 4.72715e+01 5.91746e+00 -8.76068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73168e+04 -1.78558e+04 -1.17136e+05 3.08952e+04 -8.62408e+04 Temperature Pressure (bar) Constr. rmsd 3.17307e+02 -8.64315e+01 1.91533e-04 DD step 1627999 load imb.: force 45.2% Step Time Lambda 1628000 32560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05839e+03 1.02119e+04 4.90982e+01 3.26625e+00 -8.82915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77277e+04 -1.77520e+04 -1.18448e+05 3.14373e+04 -8.70112e+04 Temperature Pressure (bar) Constr. rmsd 3.22874e+02 -4.11920e+01 1.89497e-04 DD step 1628999 load imb.: force 46.1% Step Time Lambda 1629000 32580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96431e+03 1.00615e+04 3.55730e+01 4.31437e+00 -8.76646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72315e+04 -1.76002e+04 -1.17431e+05 3.10510e+04 -8.63798e+04 Temperature Pressure (bar) Constr. rmsd 3.18906e+02 1.87426e+01 1.90322e-04 DD step 1629999 load imb.: force 46.6% Step Time Lambda 1630000 32600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10483e+03 1.03168e+04 3.58761e+01 1.02923e+01 -8.78800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74866e+04 -1.79863e+04 -1.17885e+05 3.14302e+04 -8.64549e+04 Temperature Pressure (bar) Constr. rmsd 3.22801e+02 -1.02670e+02 1.92139e-04 DD step 1630999 load imb.: force 44.4% Step Time Lambda 1631000 32620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07937e+03 1.03867e+04 4.24640e+01 7.54253e+00 -8.75749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77368e+04 -1.80032e+04 -1.17799e+05 3.15874e+04 -8.62113e+04 Temperature Pressure (bar) Constr. rmsd 3.24416e+02 1.69042e+01 2.07729e-04 DD step 1631999 load imb.: force 44.6% Step Time Lambda 1632000 32640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.68334e+03 1.02090e+04 3.01112e+01 1.65849e+01 -8.74290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75142e+04 -1.77038e+04 -1.17708e+05 3.12283e+04 -8.64796e+04 Temperature Pressure (bar) Constr. rmsd 3.20728e+02 6.99184e+01 2.00260e-04 DD step 1632999 load imb.: force 48.4% Step Time Lambda 1633000 32660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04307e+03 1.03142e+04 4.33064e+01 4.81772e+00 -8.78370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76920e+04 -1.78360e+04 -1.17960e+05 3.11759e+04 -8.67837e+04 Temperature Pressure (bar) Constr. rmsd 3.20189e+02 6.93456e+01 1.89612e-04 DD step 1633999 load imb.: force 45.6% Step Time Lambda 1634000 32680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99825e+03 1.05731e+04 4.22172e+01 5.88589e+00 -8.76298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74185e+04 -1.79451e+04 -1.17374e+05 3.11759e+04 -8.61980e+04 Temperature Pressure (bar) Constr. rmsd 3.20189e+02 -1.01852e+02 1.89679e-04 DD step 1634999 load imb.: force 45.1% Step Time Lambda 1635000 32700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09868e+03 1.02988e+04 3.35091e+01 6.84219e+00 -8.66363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72868e+04 -1.79223e+04 -1.16408e+05 3.11767e+04 -8.52308e+04 Temperature Pressure (bar) Constr. rmsd 3.20198e+02 1.09031e+00 1.94575e-04 DD step 1635999 load imb.: force 45.2% Step Time Lambda 1636000 32720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21899e+03 1.02551e+04 4.85193e+01 7.73233e+00 -8.75608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72845e+04 -1.77150e+04 -1.17030e+05 3.12535e+04 -8.57764e+04 Temperature Pressure (bar) Constr. rmsd 3.20986e+02 6.47965e+00 1.91018e-04 DD step 1636999 load imb.: force 44.8% Step Time Lambda 1637000 32740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87117e+03 1.02537e+04 4.64560e+01 1.99961e+00 -8.73584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71845e+04 -1.77264e+04 -1.17096e+05 3.11382e+04 -8.59578e+04 Temperature Pressure (bar) Constr. rmsd 3.19802e+02 -8.04921e+01 1.93169e-04 DD step 1637999 load imb.: force 46.3% Step Time Lambda 1638000 32760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20193e+03 1.03435e+04 4.15304e+01 6.01888e+00 -8.83358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75592e+04 -1.78635e+04 -1.18166e+05 3.13109e+04 -8.68546e+04 Temperature Pressure (bar) Constr. rmsd 3.21576e+02 2.75856e+01 1.97734e-04 DD step 1638999 load imb.: force 47.2% Step Time Lambda 1639000 32780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14631e+03 1.04937e+04 3.30906e+01 2.53319e+00 -8.72008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82993e+04 -1.79396e+04 -1.17764e+05 3.14356e+04 -8.63284e+04 Temperature Pressure (bar) Constr. rmsd 3.22856e+02 7.21984e+01 2.01451e-04 DD step 1639999 load imb.: force 43.7% Step Time Lambda 1640000 32800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04019e+03 1.05537e+04 4.19928e+01 7.66203e+00 -8.74166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75633e+04 -1.78298e+04 -1.17166e+05 3.10845e+04 -8.60816e+04 Temperature Pressure (bar) Constr. rmsd 3.19251e+02 -1.87194e+01 2.04305e-04 DD step 1640999 load imb.: force 49.9% Step Time Lambda 1641000 32820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10430e+03 1.02049e+04 4.41735e+01 5.19813e+00 -8.77812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67909e+04 -1.78029e+04 -1.17016e+05 3.14268e+04 -8.55897e+04 Temperature Pressure (bar) Constr. rmsd 3.22766e+02 -1.43681e+00 2.02113e-04 DD step 1641999 load imb.: force 45.4% Step Time Lambda 1642000 32840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98682e+03 1.02105e+04 4.20425e+01 5.61645e+00 -8.69626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72684e+04 -1.78288e+04 -1.16815e+05 3.13477e+04 -8.54672e+04 Temperature Pressure (bar) Constr. rmsd 3.21954e+02 2.50590e+01 1.95126e-04 DD step 1642999 load imb.: force 44.6% Step Time Lambda 1643000 32860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93563e+03 1.02596e+04 3.75237e+01 1.56191e+01 -8.74811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73048e+04 -1.77014e+04 -1.17239e+05 3.09307e+04 -8.63082e+04 Temperature Pressure (bar) Constr. rmsd 3.17671e+02 -6.98278e+01 1.89143e-04 DD step 1643999 load imb.: force 45.7% Step Time Lambda 1644000 32880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22044e+03 1.03550e+04 4.98243e+01 7.54646e-01 -8.78583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81084e+04 -1.80067e+04 -1.18347e+05 3.09874e+04 -8.73600e+04 Temperature Pressure (bar) Constr. rmsd 3.18254e+02 7.65009e+01 1.92419e-04 DD step 1644999 load imb.: force 47.9% Step Time Lambda 1645000 32900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38164e+03 1.03397e+04 5.14370e+01 6.78500e+00 -8.71738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76933e+04 -1.79722e+04 -1.17060e+05 3.12625e+04 -8.57971e+04 Temperature Pressure (bar) Constr. rmsd 3.21079e+02 -2.43991e+01 2.02779e-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) 5.01235e+03 1.06114e+04 3.82179e+01 2.18562e+00 -8.75401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83375e+04 -1.77908e+04 -1.18004e+05 3.08387e+04 -8.71655e+04 Temperature Pressure (bar) Constr. rmsd 3.16726e+02 3.87755e+01 1.84876e-04 DD step 1646999 load imb.: force 46.6% Step Time Lambda 1647000 32940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20562e+03 1.03287e+04 4.50206e+01 2.82079e+00 -8.80064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67916e+04 -1.78360e+04 -1.17052e+05 3.14900e+04 -8.55619e+04 Temperature Pressure (bar) Constr. rmsd 3.23415e+02 -1.27076e+01 2.01054e-04 DD step 1647999 load imb.: force 47.8% Step Time Lambda 1648000 32960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12925e+03 1.02069e+04 3.48256e+01 7.37150e+00 -8.78572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73387e+04 -1.78397e+04 -1.17657e+05 3.11252e+04 -8.65322e+04 Temperature Pressure (bar) Constr. rmsd 3.19668e+02 8.70386e+00 1.92560e-04 DD step 1648999 load imb.: force 43.4% Step Time Lambda 1649000 32980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01068e+03 1.02817e+04 2.59840e+01 5.35468e-01 -8.73701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75798e+04 -1.76920e+04 -1.17323e+05 3.17052e+04 -8.56178e+04 Temperature Pressure (bar) Constr. rmsd 3.25626e+02 1.94967e+01 2.00632e-04 DD step 1649999 load imb.: force 43.5% Step Time Lambda 1650000 33000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25518e+03 1.02175e+04 2.41057e+01 5.42970e+00 -8.79236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76200e+04 -1.77169e+04 -1.17758e+05 3.14308e+04 -8.63275e+04 Temperature Pressure (bar) Constr. rmsd 3.22807e+02 1.02176e+01 1.96170e-04 DD step 1650999 load imb.: force 42.9% Step Time Lambda 1651000 33020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24288e+03 1.04077e+04 2.85707e+01 7.35316e+00 -8.75738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73531e+04 -1.79082e+04 -1.17149e+05 3.12789e+04 -8.58698e+04 Temperature Pressure (bar) Constr. rmsd 3.21247e+02 7.59923e+01 1.99653e-04 DD step 1651999 load imb.: force 43.8% Step Time Lambda 1652000 33040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88746e+03 1.04258e+04 3.72440e+01 1.47574e+00 -8.75336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80092e+04 -1.78104e+04 -1.18001e+05 3.17483e+04 -8.62529e+04 Temperature Pressure (bar) Constr. rmsd 3.26068e+02 1.95287e+01 1.96007e-04 DD step 1652999 load imb.: force 44.8% Step Time Lambda 1653000 33060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95404e+03 1.03338e+04 4.10145e+01 6.56127e+00 -8.73871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71633e+04 -1.78571e+04 -1.17072e+05 3.07895e+04 -8.62827e+04 Temperature Pressure (bar) Constr. rmsd 3.16221e+02 -1.69279e+01 1.87076e-04 DD step 1653999 load imb.: force 50.9% Step Time Lambda 1654000 33080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94484e+03 1.02516e+04 4.49804e+01 1.88416e+00 -8.74017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72616e+04 -1.76861e+04 -1.17106e+05 3.12053e+04 -8.59009e+04 Temperature Pressure (bar) Constr. rmsd 3.20491e+02 -6.10883e+01 1.90139e-04 DD step 1654999 load imb.: force 44.2% Step Time Lambda 1655000 33100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08040e+03 1.04244e+04 2.93741e+01 7.48308e+00 -8.77816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78444e+04 -1.80081e+04 -1.18093e+05 3.08677e+04 -8.72248e+04 Temperature Pressure (bar) Constr. rmsd 3.17024e+02 -6.11113e+01 1.76760e-04 DD step 1655999 load imb.: force 47.5% Step Time Lambda 1656000 33120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15532e+03 1.02566e+04 3.56451e+01 1.27418e+01 -8.74559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73834e+04 -1.80247e+04 -1.17404e+05 3.17729e+04 -8.56308e+04 Temperature Pressure (bar) Constr. rmsd 3.26320e+02 1.12876e+01 2.19745e-04 DD step 1656999 load imb.: force 47.7% Step Time Lambda 1657000 33140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00205e+03 1.02388e+04 4.11527e+01 4.61646e+00 -8.75096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75557e+04 -1.76863e+04 -1.17465e+05 3.08972e+04 -8.65678e+04 Temperature Pressure (bar) Constr. rmsd 3.17327e+02 4.64202e+00 1.88816e-04 DD step 1657999 load imb.: force 43.9% Step Time Lambda 1658000 33160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05027e+03 1.03194e+04 4.92983e+01 7.03504e-01 -8.76091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70124e+04 -1.76932e+04 -1.16895e+05 3.10765e+04 -8.58185e+04 Temperature Pressure (bar) Constr. rmsd 3.19169e+02 -1.11452e+01 1.90021e-04 DD step 1658999 load imb.: force 46.7% Step Time Lambda 1659000 33180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99043e+03 1.01822e+04 3.59110e+01 6.08564e+00 -8.73607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72118e+04 -1.75612e+04 -1.16919e+05 3.10734e+04 -8.58456e+04 Temperature Pressure (bar) Constr. rmsd 3.19137e+02 4.43760e+01 1.99996e-04 DD step 1659999 load imb.: force 46.1% Step Time Lambda 1660000 33200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14580e+03 1.01684e+04 4.86231e+01 2.94815e+00 -8.71862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75250e+04 -1.78756e+04 -1.17221e+05 3.13844e+04 -8.58367e+04 Temperature Pressure (bar) Constr. rmsd 3.22331e+02 4.44603e+01 1.97681e-04 DD step 1660999 load imb.: force 43.9% Step Time Lambda 1661000 33220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11304e+03 1.02715e+04 3.31718e+01 6.27153e+00 -8.77681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72554e+04 -1.78285e+04 -1.17428e+05 3.14876e+04 -8.59404e+04 Temperature Pressure (bar) Constr. rmsd 3.23390e+02 8.52928e+00 1.87232e-04 DD step 1661999 load imb.: force 42.4% Step Time Lambda 1662000 33240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19306e+03 1.02483e+04 3.36948e+01 4.45457e+00 -8.76729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69658e+04 -1.77774e+04 -1.16937e+05 3.17150e+04 -8.52215e+04 Temperature Pressure (bar) Constr. rmsd 3.25726e+02 1.09013e+02 1.92441e-04 DD step 1662999 load imb.: force 47.0% Step Time Lambda 1663000 33260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02889e+03 1.03251e+04 4.07709e+01 3.26079e+00 -8.73569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71507e+04 -1.77774e+04 -1.16887e+05 3.07150e+04 -8.61719e+04 Temperature Pressure (bar) Constr. rmsd 3.15456e+02 3.74654e+01 1.90300e-04 DD step 1663999 load imb.: force 44.1% Step Time Lambda 1664000 33280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87635e+03 1.03720e+04 4.55850e+01 1.44986e+01 -8.70371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72801e+04 -1.78747e+04 -1.16884e+05 3.09306e+04 -8.59529e+04 Temperature Pressure (bar) Constr. rmsd 3.17670e+02 -5.96494e+01 2.02818e-04 DD step 1664999 load imb.: force 46.3% Step Time Lambda 1665000 33300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83964e+03 1.04743e+04 3.64861e+01 4.04154e+00 -8.73965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74167e+04 -1.77295e+04 -1.17188e+05 3.15319e+04 -8.56563e+04 Temperature Pressure (bar) Constr. rmsd 3.23845e+02 9.84757e+01 1.91710e-04 DD step 1665999 load imb.: force 44.9% Step Time Lambda 1666000 33320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15893e+03 1.02343e+04 3.44910e+01 3.74748e+00 -8.79657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70882e+04 -1.76856e+04 -1.17308e+05 3.09494e+04 -8.63586e+04 Temperature Pressure (bar) Constr. rmsd 3.17863e+02 -2.02549e+01 1.90241e-04 DD step 1666999 load imb.: force 44.0% Step Time Lambda 1667000 33340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25995e+03 1.02073e+04 3.71557e+01 5.94470e+00 -8.74846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75016e+04 -1.78733e+04 -1.17349e+05 3.12801e+04 -8.60691e+04 Temperature Pressure (bar) Constr. rmsd 3.21260e+02 7.85316e+01 1.82904e-04 DD step 1667999 load imb.: force 45.7% Step Time Lambda 1668000 33360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28529e+03 1.01902e+04 5.73136e+01 6.79360e+00 -8.79237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71475e+04 -1.77295e+04 -1.17261e+05 3.09892e+04 -8.62719e+04 Temperature Pressure (bar) Constr. rmsd 3.18272e+02 -3.27426e+01 1.98890e-04 DD step 1668999 load imb.: force 45.8% Step Time Lambda 1669000 33380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17242e+03 1.04701e+04 3.28603e+01 7.68662e+00 -8.76327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77846e+04 -1.79772e+04 -1.17711e+05 3.10143e+04 -8.66972e+04 Temperature Pressure (bar) Constr. rmsd 3.18529e+02 3.64972e+00 1.98635e-04 DD step 1669999 load imb.: force 44.1% Step Time Lambda 1670000 33400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01712e+03 1.02030e+04 2.93545e+01 3.66107e+00 -8.75222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77639e+04 -1.78340e+04 -1.17867e+05 3.10020e+04 -8.68650e+04 Temperature Pressure (bar) Constr. rmsd 3.18404e+02 -7.80229e+01 1.88277e-04 DD step 1670999 load imb.: force 49.2% Step Time Lambda 1671000 33420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96891e+03 1.03649e+04 3.93482e+01 6.57577e+00 -8.73518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78649e+04 -1.79297e+04 -1.17767e+05 3.14652e+04 -8.63014e+04 Temperature Pressure (bar) Constr. rmsd 3.23161e+02 6.13577e+01 1.91518e-04 DD step 1671999 load imb.: force 42.1% Step Time Lambda 1672000 33440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27817e+03 1.02938e+04 3.88956e+01 7.47059e+00 -8.79240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75836e+04 -1.79617e+04 -1.17851e+05 3.13376e+04 -8.65132e+04 Temperature Pressure (bar) Constr. rmsd 3.21851e+02 5.77151e+01 1.88353e-04 DD step 1672999 load imb.: force 44.0% Step Time Lambda 1673000 33460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02249e+03 1.03081e+04 3.04503e+01 2.90666e+00 -8.79019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75631e+04 -1.78663e+04 -1.17967e+05 3.14080e+04 -8.65595e+04 Temperature Pressure (bar) Constr. rmsd 3.22574e+02 4.16238e+01 1.91944e-04 DD step 1673999 load imb.: force 47.7% Step Time Lambda 1674000 33480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13893e+03 1.02896e+04 3.58249e+01 1.22154e+01 -8.73943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75983e+04 -1.77300e+04 -1.17246e+05 3.13863e+04 -8.58598e+04 Temperature Pressure (bar) Constr. rmsd 3.22350e+02 5.68560e+00 2.04012e-04 DD step 1674999 load imb.: force 42.7% Step Time Lambda 1675000 33500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87805e+03 1.02377e+04 4.10793e+01 4.29768e+00 -8.68035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74161e+04 -1.77530e+04 -1.16812e+05 3.12717e+04 -8.55398e+04 Temperature Pressure (bar) Constr. rmsd 3.21173e+02 5.38209e+01 1.90143e-04 DD step 1675999 load imb.: force 44.2% Step Time Lambda 1676000 33520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03340e+03 1.04312e+04 4.17750e+01 5.58420e+00 -8.74366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78827e+04 -1.77955e+04 -1.17603e+05 3.12850e+04 -8.63178e+04 Temperature Pressure (bar) Constr. rmsd 3.21310e+02 -1.42555e+01 1.77937e-04 DD step 1676999 load imb.: force 47.2% Step Time Lambda 1677000 33540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02410e+03 1.03624e+04 2.68074e+01 1.05766e+01 -8.72978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82225e+04 -1.77930e+04 -1.17889e+05 3.10038e+04 -8.68856e+04 Temperature Pressure (bar) Constr. rmsd 3.18422e+02 7.59123e+01 2.04713e-04 DD step 1677999 load imb.: force 50.3% Step Time Lambda 1678000 33560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09405e+03 1.01800e+04 3.41462e+01 1.27371e+01 -8.75971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71986e+04 -1.76952e+04 -1.17170e+05 3.09544e+04 -8.62157e+04 Temperature Pressure (bar) Constr. rmsd 3.17914e+02 -9.89048e+00 1.91682e-04 DD step 1678999 load imb.: force 42.8% Step Time Lambda 1679000 33580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91857e+03 1.02513e+04 3.34471e+01 6.08039e+00 -8.74536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75282e+04 -1.77720e+04 -1.17545e+05 3.13025e+04 -8.62420e+04 Temperature Pressure (bar) Constr. rmsd 3.21489e+02 -5.03364e+01 1.96175e-04 DD step 1679999 load imb.: force 44.4% Step Time Lambda 1680000 33600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89118e+03 1.03401e+04 4.87765e+01 7.05283e+00 -8.67667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76052e+04 -1.77132e+04 -1.16798e+05 3.14784e+04 -8.53196e+04 Temperature Pressure (bar) Constr. rmsd 3.23296e+02 2.98263e+01 2.02215e-04 DD step 1680999 load imb.: force 48.2% Step Time Lambda 1681000 33620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02458e+03 1.05282e+04 3.44825e+01 5.63141e+00 -8.77111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72550e+04 -1.78424e+04 -1.17216e+05 3.14885e+04 -8.57272e+04 Temperature Pressure (bar) Constr. rmsd 3.23400e+02 -1.10614e+02 1.99535e-04 DD step 1681999 load imb.: force 44.8% Step Time Lambda 1682000 33640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98795e+03 1.02791e+04 5.12400e+01 5.24278e+00 -8.71616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73844e+04 -1.76781e+04 -1.16901e+05 3.10401e+04 -8.58606e+04 Temperature Pressure (bar) Constr. rmsd 3.18794e+02 5.29924e+01 1.91917e-04 DD step 1682999 load imb.: force 43.6% Step Time Lambda 1683000 33660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24462e+03 1.03615e+04 3.54537e+01 5.00973e+00 -8.78586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74223e+04 -1.78392e+04 -1.17474e+05 3.14526e+04 -8.60209e+04 Temperature Pressure (bar) Constr. rmsd 3.23031e+02 -4.31817e+01 2.00960e-04 DD step 1683999 load imb.: force 42.8% Step Time Lambda 1684000 33680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17367e+03 1.04774e+04 5.08808e+01 4.55965e+00 -8.67690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78258e+04 -1.78952e+04 -1.16784e+05 3.14984e+04 -8.52851e+04 Temperature Pressure (bar) Constr. rmsd 3.23502e+02 -3.17829e+00 2.05216e-04 DD step 1684999 load imb.: force 42.2% Step Time Lambda 1685000 33700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05300e+03 1.03552e+04 2.75602e+01 4.66707e+00 -8.66754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72094e+04 -1.78218e+04 -1.16266e+05 3.10287e+04 -8.52375e+04 Temperature Pressure (bar) Constr. rmsd 3.18677e+02 -1.62317e+01 2.05700e-04 DD step 1685999 load imb.: force 46.1% Step Time Lambda 1686000 33720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06181e+03 1.03612e+04 3.28215e+01 4.04625e+00 -8.71287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76965e+04 -1.79244e+04 -1.17290e+05 3.07876e+04 -8.65019e+04 Temperature Pressure (bar) Constr. rmsd 3.16202e+02 -1.28040e+01 1.91744e-04 DD step 1686999 load imb.: force 44.4% Step Time Lambda 1687000 33740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97940e+03 1.03567e+04 2.54037e+01 1.26159e+00 -8.79859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69384e+04 -1.78835e+04 -1.17445e+05 3.12396e+04 -8.62053e+04 Temperature Pressure (bar) Constr. rmsd 3.20844e+02 -4.03204e+01 1.93880e-04 DD step 1687999 load imb.: force 42.9% Step Time Lambda 1688000 33760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10467e+03 1.02918e+04 4.21845e+01 1.19191e+01 -8.80437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76364e+04 -1.78145e+04 -1.18044e+05 3.09719e+04 -8.70721e+04 Temperature Pressure (bar) Constr. rmsd 3.18094e+02 -8.35828e+01 2.01916e-04 DD step 1688999 load imb.: force 46.5% Step Time Lambda 1689000 33780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.75704e+03 1.02712e+04 4.50436e+01 3.60655e+00 -8.75821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78579e+04 -1.76982e+04 -1.18061e+05 3.13919e+04 -8.66695e+04 Temperature Pressure (bar) Constr. rmsd 3.22408e+02 -1.95497e+01 1.96204e-04 DD step 1689999 load imb.: force 40.0% Step Time Lambda 1690000 33800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98588e+03 1.02296e+04 3.20573e+01 4.60432e+00 -8.70688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68955e+04 -1.77506e+04 -1.16463e+05 3.12947e+04 -8.51680e+04 Temperature Pressure (bar) Constr. rmsd 3.21410e+02 -4.81481e-01 1.86858e-04 DD step 1690999 load imb.: force 43.3% Step Time Lambda 1691000 33820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89321e+03 1.04469e+04 4.57699e+01 7.07715e+00 -8.77374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72592e+04 -1.78851e+04 -1.17489e+05 3.16958e+04 -8.57930e+04 Temperature Pressure (bar) Constr. rmsd 3.25529e+02 2.20362e+01 1.86327e-04 DD step 1691999 load imb.: force 46.7% Step Time Lambda 1692000 33840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96154e+03 1.04771e+04 3.29326e+01 2.51057e+00 -8.71488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77528e+04 -1.77469e+04 -1.17174e+05 3.09967e+04 -8.61778e+04 Temperature Pressure (bar) Constr. rmsd 3.18348e+02 -4.40904e+01 1.93677e-04 DD step 1692999 load imb.: force 45.6% Step Time Lambda 1693000 33860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10754e+03 1.01956e+04 3.14289e+01 7.59159e+00 -8.74048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73524e+04 -1.78748e+04 -1.17290e+05 3.10910e+04 -8.61988e+04 Temperature Pressure (bar) Constr. rmsd 3.19317e+02 -4.69637e+00 2.05216e-04 DD step 1693999 load imb.: force 43.4% Step Time Lambda 1694000 33880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14282e+03 1.03902e+04 4.94893e+01 4.50916e+00 -8.72921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80734e+04 -1.78385e+04 -1.17617e+05 3.10048e+04 -8.66122e+04 Temperature Pressure (bar) Constr. rmsd 3.18432e+02 2.07629e+01 1.94233e-04 DD step 1694999 load imb.: force 43.2% Step Time Lambda 1695000 33900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02363e+03 1.01495e+04 5.27683e+01 1.40490e+01 -8.80280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66057e+04 -1.77545e+04 -1.17148e+05 3.13250e+04 -8.58233e+04 Temperature Pressure (bar) Constr. rmsd 3.21720e+02 -6.02897e+01 2.07959e-04 DD step 1695999 load imb.: force 45.0% Step Time Lambda 1696000 33920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15581e+03 1.04636e+04 5.27517e+01 6.44810e+00 -8.81013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77250e+04 -1.79833e+04 -1.18131e+05 3.07868e+04 -8.73443e+04 Temperature Pressure (bar) Constr. rmsd 3.16193e+02 -6.13510e+01 1.95087e-04 DD step 1696999 load imb.: force 46.1% Step Time Lambda 1697000 33940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22661e+03 1.02936e+04 2.65754e+01 3.71867e+00 -8.74293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77879e+04 -1.78818e+04 -1.17549e+05 3.09926e+04 -8.65559e+04 Temperature Pressure (bar) Constr. rmsd 3.18307e+02 3.00548e+01 1.88685e-04 DD step 1697999 load imb.: force 46.6% Step Time Lambda 1698000 33960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05404e+03 1.01592e+04 2.89909e+01 2.53467e+00 -8.76176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71495e+04 -1.76169e+04 -1.17139e+05 3.08494e+04 -8.62899e+04 Temperature Pressure (bar) Constr. rmsd 3.16836e+02 6.55841e+00 2.07370e-04 DD step 1698999 load imb.: force 44.6% Step Time Lambda 1699000 33980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88368e+03 1.02532e+04 4.03172e+01 2.45008e+00 -8.70479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70608e+04 -1.75716e+04 -1.16501e+05 3.14277e+04 -8.50730e+04 Temperature Pressure (bar) Constr. rmsd 3.22775e+02 -4.35127e+01 1.97708e-04 DD step 1699999 load imb.: force 43.7% Step Time Lambda 1700000 34000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01948e+03 1.04395e+04 3.49880e+01 3.28713e+00 -8.66221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75316e+04 -1.78655e+04 -1.16522e+05 3.15706e+04 -8.49514e+04 Temperature Pressure (bar) Constr. rmsd 3.24243e+02 -2.49792e+01 1.96022e-04 DD step 1700999 load imb.: force 45.8% Step Time Lambda 1701000 34020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09373e+03 1.02545e+04 3.80868e+01 4.21531e+00 -8.71511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77192e+04 -1.79081e+04 -1.17388e+05 3.15492e+04 -8.58387e+04 Temperature Pressure (bar) Constr. rmsd 3.24023e+02 5.41620e+01 1.88630e-04 DD step 1701999 load imb.: force 41.9% Step Time Lambda 1702000 34040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25006e+03 1.02426e+04 3.96594e+01 2.83027e+00 -8.76131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76015e+04 -1.78428e+04 -1.17522e+05 3.11328e+04 -8.63894e+04 Temperature Pressure (bar) Constr. rmsd 3.19747e+02 -4.70562e+01 1.97361e-04 DD step 1702999 load imb.: force 43.8% Step Time Lambda 1703000 34060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25283e+03 1.02279e+04 3.90850e+01 1.78810e+00 -8.80296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66167e+04 -1.77045e+04 -1.16829e+05 3.10342e+04 -8.57951e+04 Temperature Pressure (bar) Constr. rmsd 3.18734e+02 -2.94573e+01 1.87551e-04 DD step 1703999 load imb.: force 44.1% Step Time Lambda 1704000 34080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95536e+03 1.03267e+04 4.36910e+01 1.25436e+01 -8.71423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77840e+04 -1.77392e+04 -1.17327e+05 3.06450e+04 -8.66822e+04 Temperature Pressure (bar) Constr. rmsd 3.14737e+02 -2.55955e+01 1.94151e-04 DD step 1704999 load imb.: force 44.8% Step Time Lambda 1705000 34100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92836e+03 1.03976e+04 3.71616e+01 4.09583e+00 -8.76853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76917e+04 -1.78231e+04 -1.17833e+05 3.13852e+04 -8.64478e+04 Temperature Pressure (bar) Constr. rmsd 3.22339e+02 5.62742e+01 1.96512e-04 DD step 1705999 load imb.: force 41.9% Step Time Lambda 1706000 34120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81527e+03 1.05703e+04 4.63311e+01 4.72628e+00 -8.70995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73756e+04 -1.77120e+04 -1.16750e+05 3.14709e+04 -8.52795e+04 Temperature Pressure (bar) Constr. rmsd 3.23219e+02 -8.15547e+01 2.00976e-04 DD step 1706999 load imb.: force 46.6% Step Time Lambda 1707000 34140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05484e+03 1.03395e+04 4.53036e+01 9.14350e+00 -8.77034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72649e+04 -1.76035e+04 -1.17123e+05 3.15056e+04 -8.56174e+04 Temperature Pressure (bar) Constr. rmsd 3.23576e+02 -6.65411e+01 2.00511e-04 DD step 1707999 load imb.: force 46.1% Step Time Lambda 1708000 34160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11063e+03 1.03282e+04 3.63789e+01 2.93445e+00 -8.72484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80240e+04 -1.78568e+04 -1.17651e+05 3.16206e+04 -8.60305e+04 Temperature Pressure (bar) Constr. rmsd 3.24756e+02 3.72336e+01 2.07861e-04 DD step 1708999 load imb.: force 43.4% Step Time Lambda 1709000 34180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04695e+03 1.01315e+04 3.17898e+01 5.84623e+00 -8.69600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72832e+04 -1.76055e+04 -1.16632e+05 3.10327e+04 -8.55998e+04 Temperature Pressure (bar) Constr. rmsd 3.18719e+02 4.38093e+01 1.95787e-04 DD step 1709999 load imb.: force 42.9% Step Time Lambda 1710000 34200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00945e+03 1.04455e+04 2.58826e+01 5.76357e+00 -8.76620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72642e+04 -1.77345e+04 -1.17174e+05 3.12203e+04 -8.59539e+04 Temperature Pressure (bar) Constr. rmsd 3.20645e+02 -3.58578e+01 1.98184e-04 DD step 1710999 load imb.: force 47.2% Step Time Lambda 1711000 34220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98019e+03 1.01333e+04 3.75368e+01 5.88132e+00 -8.77087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76998e+04 -1.77854e+04 -1.18037e+05 3.10773e+04 -8.69596e+04 Temperature Pressure (bar) Constr. rmsd 3.19177e+02 -4.50157e+00 1.90213e-04 DD step 1711999 load imb.: force 43.8% Step Time Lambda 1712000 34240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96618e+03 1.02384e+04 4.73231e+01 8.91485e+00 -8.76234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71602e+04 -1.76374e+04 -1.17160e+05 3.17193e+04 -8.54409e+04 Temperature Pressure (bar) Constr. rmsd 3.25770e+02 1.62070e+02 2.19331e-04 DD step 1712999 load imb.: force 46.4% Step Time Lambda 1713000 34260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12332e+03 1.02257e+04 3.59440e+01 3.07920e+00 -8.70753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71631e+04 -1.78153e+04 -1.16666e+05 3.10256e+04 -8.56400e+04 Temperature Pressure (bar) Constr. rmsd 3.18646e+02 9.81923e+01 1.83278e-04 DD step 1713999 load imb.: force 45.3% Step Time Lambda 1714000 34280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03970e+03 1.04146e+04 5.08582e+01 1.45309e+00 -8.71813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76584e+04 -1.79374e+04 -1.17271e+05 3.12762e+04 -8.59943e+04 Temperature Pressure (bar) Constr. rmsd 3.21219e+02 -1.80841e+00 1.84450e-04 DD step 1714999 load imb.: force 41.1% Step Time Lambda 1715000 34300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34106e+03 1.04831e+04 2.72688e+01 4.52335e+00 -8.71893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81529e+04 -1.79160e+04 -1.17402e+05 3.06183e+04 -8.67840e+04 Temperature Pressure (bar) Constr. rmsd 3.14462e+02 -6.04019e+00 1.95043e-04 DD step 1715999 load imb.: force 43.4% Step Time Lambda 1716000 34320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14434e+03 1.05951e+04 4.39696e+01 6.45904e+00 -8.69791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82237e+04 -1.78978e+04 -1.17311e+05 3.10186e+04 -8.62920e+04 Temperature Pressure (bar) Constr. rmsd 3.18574e+02 6.30500e+01 1.88912e-04 DD step 1716999 load imb.: force 40.7% Step Time Lambda 1717000 34340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05211e+03 1.03163e+04 2.46471e+01 2.58478e+00 -8.72015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75700e+04 -1.77280e+04 -1.17104e+05 3.11538e+04 -8.59500e+04 Temperature Pressure (bar) Constr. rmsd 3.19962e+02 -5.47004e+01 1.88572e-04 DD step 1717999 load imb.: force 47.1% Step Time Lambda 1718000 34360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25869e+03 1.03130e+04 3.23515e+01 1.00505e+01 -8.75739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75334e+04 -1.79027e+04 -1.17396e+05 3.12998e+04 -8.60961e+04 Temperature Pressure (bar) Constr. rmsd 3.21462e+02 5.42941e+01 1.90765e-04 DD step 1718999 load imb.: force 45.5% Step Time Lambda 1719000 34380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10610e+03 1.01508e+04 3.14325e+01 1.16838e+01 -8.76917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72645e+04 -1.78882e+04 -1.17544e+05 3.13266e+04 -8.62177e+04 Temperature Pressure (bar) Constr. rmsd 3.21737e+02 7.33170e+00 1.95511e-04 DD step 1719999 load imb.: force 48.9% Step Time Lambda 1720000 34400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01114e+03 1.01978e+04 2.77973e+01 6.93305e+00 -8.74809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74009e+04 -1.77898e+04 -1.17428e+05 3.15544e+04 -8.58735e+04 Temperature Pressure (bar) Constr. rmsd 3.24076e+02 -9.71989e+01 1.94005e-04 DD step 1720999 load imb.: force 45.8% Step Time Lambda 1721000 34420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09785e+03 1.03661e+04 3.53201e+01 5.79590e+00 -8.72082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78364e+04 -1.78029e+04 -1.17342e+05 3.09929e+04 -8.63496e+04 Temperature Pressure (bar) Constr. rmsd 3.18310e+02 3.40993e+01 2.01125e-04 DD step 1721999 load imb.: force 42.0% Step Time Lambda 1722000 34440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16247e+03 1.03971e+04 3.82488e+01 5.02997e-01 -8.71061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75187e+04 -1.79171e+04 -1.16943e+05 3.15485e+04 -8.53950e+04 Temperature Pressure (bar) Constr. rmsd 3.24016e+02 6.55941e+01 1.94338e-04 DD step 1722999 load imb.: force 47.0% Step Time Lambda 1723000 34460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91542e+03 1.02445e+04 3.96330e+01 2.80799e+00 -8.76472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73467e+04 -1.75664e+04 -1.17358e+05 3.09365e+04 -8.64215e+04 Temperature Pressure (bar) Constr. rmsd 3.17730e+02 4.03916e+01 1.88952e-04 DD step 1723999 load imb.: force 43.2% Step Time Lambda 1724000 34480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26598e+03 1.04673e+04 3.88018e+01 8.30926e+00 -8.74984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77973e+04 -1.79446e+04 -1.17460e+05 3.05110e+04 -8.69489e+04 Temperature Pressure (bar) Constr. rmsd 3.13360e+02 1.56066e+01 1.84871e-04 DD step 1724999 load imb.: force 49.1% Step Time Lambda 1725000 34500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17470e+03 1.03532e+04 4.71056e+01 2.89496e+00 -8.79126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72515e+04 -1.79674e+04 -1.17554e+05 3.10663e+04 -8.64873e+04 Temperature Pressure (bar) Constr. rmsd 3.19064e+02 -1.17855e+02 1.97558e-04 DD step 1725999 load imb.: force 45.2% Step Time Lambda 1726000 34520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08131e+03 1.01392e+04 5.35546e+01 7.61243e+00 -8.71579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74677e+04 -1.76920e+04 -1.17036e+05 3.12205e+04 -8.58153e+04 Temperature Pressure (bar) Constr. rmsd 3.20648e+02 -4.31386e+01 1.93066e-04 Writing checkpoint, step 1726315 at Tue Dec 2 14:37:06 2014 DD step 1726999 load imb.: force 45.3% Step Time Lambda 1727000 34540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02668e+03 1.02193e+04 3.06861e+01 1.38066e+00 -8.72326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74677e+04 -1.77540e+04 -1.17176e+05 3.13447e+04 -8.58316e+04 Temperature Pressure (bar) Constr. rmsd 3.21923e+02 1.44029e+01 2.03073e-04 DD step 1727999 load imb.: force 48.6% Step Time Lambda 1728000 34560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07644e+03 1.01014e+04 3.95045e+01 6.00122e+00 -8.74931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74932e+04 -1.77856e+04 -1.17549e+05 3.16986e+04 -8.58500e+04 Temperature Pressure (bar) Constr. rmsd 3.25557e+02 3.74961e+01 1.98776e-04 DD step 1728999 load imb.: force 41.7% Step Time Lambda 1729000 34580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01130e+03 1.03457e+04 4.42516e+01 4.66174e+00 -8.69253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76866e+04 -1.76259e+04 -1.16832e+05 3.11042e+04 -8.57277e+04 Temperature Pressure (bar) Constr. rmsd 3.19453e+02 8.68176e+01 2.10507e-04 DD step 1729999 load imb.: force 44.4% Step Time Lambda 1730000 34600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96767e+03 1.04942e+04 5.40981e+01 8.15471e+00 -8.80924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79305e+04 -1.79444e+04 -1.18443e+05 3.10934e+04 -8.73497e+04 Temperature Pressure (bar) Constr. rmsd 3.19342e+02 2.51511e+01 1.87355e-04 DD step 1730999 load imb.: force 45.2% Step Time Lambda 1731000 34620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30542e+03 1.03415e+04 4.53100e+01 3.25414e+00 -8.73961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74937e+04 -1.78772e+04 -1.17072e+05 3.11768e+04 -8.58947e+04 Temperature Pressure (bar) Constr. rmsd 3.20199e+02 -2.00997e+01 1.96058e-04 DD step 1731999 load imb.: force 43.6% Step Time Lambda 1732000 34640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26597e+03 1.03353e+04 4.97037e+01 8.71239e+00 -8.75227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76608e+04 -1.77218e+04 -1.17246e+05 3.14410e+04 -8.58046e+04 Temperature Pressure (bar) Constr. rmsd 3.22912e+02 3.38124e+01 1.90086e-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) 5.15603e+03 1.02125e+04 4.39007e+01 7.69928e+00 -8.72613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77797e+04 -1.77627e+04 -1.17384e+05 3.13106e+04 -8.60730e+04 Temperature Pressure (bar) Constr. rmsd 3.21572e+02 7.04656e+01 1.98804e-04 DD step 1733999 load imb.: force 46.9% Step Time Lambda 1734000 34680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95098e+03 1.01757e+04 4.98833e+01 4.26963e+00 -8.74823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73817e+04 -1.77169e+04 -1.17400e+05 3.06817e+04 -8.67184e+04 Temperature Pressure (bar) Constr. rmsd 3.15114e+02 4.70050e+01 1.89497e-04 DD step 1734999 load imb.: force 44.8% Step Time Lambda 1735000 34700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94858e+03 1.02894e+04 4.55441e+01 4.64974e+00 -8.73633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76714e+04 -1.78929e+04 -1.17639e+05 3.16362e+04 -8.60032e+04 Temperature Pressure (bar) Constr. rmsd 3.24917e+02 9.49339e+00 2.14940e-04 DD step 1735999 load imb.: force 44.9% Step Time Lambda 1736000 34720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97392e+03 1.05646e+04 3.77153e+01 9.52921e+00 -8.74089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78688e+04 -1.79272e+04 -1.17619e+05 3.10611e+04 -8.65580e+04 Temperature Pressure (bar) Constr. rmsd 3.19010e+02 -6.54250e+01 1.94336e-04 DD step 1736999 load imb.: force 45.4% Step Time Lambda 1737000 34740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94938e+03 1.02237e+04 5.45351e+01 6.56380e+00 -8.78930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76951e+04 -1.77818e+04 -1.18136e+05 3.08684e+04 -8.72673e+04 Temperature Pressure (bar) Constr. rmsd 3.17032e+02 -2.21380e+01 1.84023e-04 DD step 1737999 load imb.: force 49.3% Step Time Lambda 1738000 34760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22100e+03 1.02504e+04 4.76575e+01 6.20586e+00 -8.71945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73304e+04 -1.76861e+04 -1.16686e+05 3.11108e+04 -8.55750e+04 Temperature Pressure (bar) Constr. rmsd 3.19521e+02 4.65591e+01 1.85943e-04 DD step 1738999 load imb.: force 43.3% Step Time Lambda 1739000 34780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21183e+03 1.04294e+04 4.85842e+01 2.14087e+00 -8.76239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72436e+04 -1.78192e+04 -1.16995e+05 3.08256e+04 -8.61691e+04 Temperature Pressure (bar) Constr. rmsd 3.16592e+02 -5.65363e+01 1.95375e-04 DD step 1739999 load imb.: force 44.8% Step Time Lambda 1740000 34800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18486e+03 1.01263e+04 4.35574e+01 4.77310e+00 -8.77099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71383e+04 -1.76753e+04 -1.17164e+05 3.10484e+04 -8.61156e+04 Temperature Pressure (bar) Constr. rmsd 3.18880e+02 2.01316e+01 1.99416e-04 DD step 1740999 load imb.: force 47.0% Step Time Lambda 1741000 34820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99567e+03 1.03827e+04 3.17081e+01 5.04502e+00 -8.82817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70372e+04 -1.77712e+04 -1.17675e+05 3.09913e+04 -8.66836e+04 Temperature Pressure (bar) Constr. rmsd 3.18293e+02 -7.15694e+01 2.01408e-04 DD step 1741999 load imb.: force 45.8% Step Time Lambda 1742000 34840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08468e+03 1.03374e+04 5.52379e+01 6.16480e+00 -8.70899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79107e+04 -1.80311e+04 -1.17548e+05 3.14118e+04 -8.61364e+04 Temperature Pressure (bar) Constr. rmsd 3.22613e+02 9.52602e+00 2.00575e-04 DD step 1742999 load imb.: force 49.7% Step Time Lambda 1743000 34860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17809e+03 1.04815e+04 5.15204e+01 5.49234e+00 -8.78121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74418e+04 -1.78641e+04 -1.17401e+05 3.15514e+04 -8.58500e+04 Temperature Pressure (bar) Constr. rmsd 3.24046e+02 5.25337e+00 1.95539e-04 DD step 1743999 load imb.: force 46.7% Step Time Lambda 1744000 34880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17700e+03 1.01834e+04 4.48166e+01 5.48318e+00 -8.78334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74376e+04 -1.79083e+04 -1.17769e+05 3.14173e+04 -8.63513e+04 Temperature Pressure (bar) Constr. rmsd 3.22669e+02 7.76911e+01 1.96446e-04 DD step 1744999 load imb.: force 45.3% Step Time Lambda 1745000 34900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87040e+03 1.01244e+04 4.67927e+01 1.73950e+00 -8.74400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74238e+04 -1.78086e+04 -1.17629e+05 3.14322e+04 -8.61969e+04 Temperature Pressure (bar) Constr. rmsd 3.22821e+02 1.91164e+01 2.03493e-04 DD step 1745999 load imb.: force 44.2% Step Time Lambda 1746000 34920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20493e+03 1.02143e+04 5.02064e+01 2.23532e+00 -8.78736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72961e+04 -1.76678e+04 -1.17366e+05 3.10184e+04 -8.63473e+04 Temperature Pressure (bar) Constr. rmsd 3.18572e+02 -5.59767e+01 2.00803e-04 DD step 1746999 load imb.: force 43.6% Step Time Lambda 1747000 34940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00098e+03 1.02350e+04 5.41208e+01 3.11880e+00 -8.78516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75208e+04 -1.78766e+04 -1.17956e+05 3.10635e+04 -8.68923e+04 Temperature Pressure (bar) Constr. rmsd 3.19035e+02 2.74039e+01 2.24812e-04 DD step 1747999 load imb.: force 47.3% Step Time Lambda 1748000 34960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32675e+03 1.02526e+04 7.33544e+01 3.47744e+00 -8.74444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75894e+04 -1.79543e+04 -1.17332e+05 3.09907e+04 -8.63413e+04 Temperature Pressure (bar) Constr. rmsd 3.18287e+02 5.01998e+01 1.92747e-04 DD step 1748999 load imb.: force 41.6% Step Time Lambda 1749000 34980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09864e+03 1.03850e+04 4.31104e+01 5.23847e+00 -8.78872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79409e+04 -1.80442e+04 -1.18340e+05 3.10164e+04 -8.73239e+04 Temperature Pressure (bar) Constr. rmsd 3.18552e+02 1.48708e+01 1.91824e-04 DD step 1749999 load imb.: force 46.5% Step Time Lambda 1750000 35000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01645e+03 1.03248e+04 3.27206e+01 3.43881e+00 -8.69441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79845e+04 -1.79542e+04 -1.17505e+05 3.10347e+04 -8.64706e+04 Temperature Pressure (bar) Constr. rmsd 3.18739e+02 8.06130e+01 1.94874e-04 DD step 1750999 load imb.: force 49.9% Step Time Lambda 1751000 35020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00400e+03 1.04214e+04 4.86739e+01 4.91938e+00 -8.74617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75241e+04 -1.76921e+04 -1.17199e+05 3.09810e+04 -8.62179e+04 Temperature Pressure (bar) Constr. rmsd 3.18188e+02 5.86147e+01 2.00187e-04 DD step 1751999 load imb.: force 42.5% Step Time Lambda 1752000 35040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40508e+03 1.03358e+04 4.59044e+01 6.57029e+00 -8.78428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73199e+04 -1.80227e+04 -1.17392e+05 3.12244e+04 -8.61676e+04 Temperature Pressure (bar) Constr. rmsd 3.20688e+02 2.62211e+01 1.89645e-04 DD step 1752999 load imb.: force 42.5% Step Time Lambda 1753000 35060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28513e+03 1.03095e+04 2.23399e+01 3.08068e+00 -8.71348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69909e+04 -1.78022e+04 -1.16308e+05 3.15535e+04 -8.47544e+04 Temperature Pressure (bar) Constr. rmsd 3.24067e+02 1.57612e+00 2.17465e-04 DD step 1753999 load imb.: force 47.4% Step Time Lambda 1754000 35080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91905e+03 1.02123e+04 3.73457e+01 5.01952e+00 -8.73761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74033e+04 -1.76266e+04 -1.17232e+05 3.18346e+04 -8.53977e+04 Temperature Pressure (bar) Constr. rmsd 3.26955e+02 1.06514e+02 2.04901e-04 DD step 1754999 load imb.: force 44.9% Step Time Lambda 1755000 35100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20029e+03 1.05795e+04 5.87812e+01 3.64926e+00 -8.71157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81122e+04 -1.80721e+04 -1.17458e+05 3.15275e+04 -8.59304e+04 Temperature Pressure (bar) Constr. rmsd 3.23801e+02 -4.77541e+01 2.03986e-04 DD step 1755999 load imb.: force 45.2% Step Time Lambda 1756000 35120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09667e+03 1.04252e+04 4.22713e+01 2.23959e+00 -8.79926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74979e+04 -1.77779e+04 -1.17702e+05 3.10594e+04 -8.66427e+04 Temperature Pressure (bar) Constr. rmsd 3.18992e+02 9.02472e+01 1.98255e-04 DD step 1756999 load imb.: force 42.8% Step Time Lambda 1757000 35140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15050e+03 1.01129e+04 3.38317e+01 7.55391e+00 -8.73224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76034e+04 -1.77335e+04 -1.17355e+05 3.10086e+04 -8.63459e+04 Temperature Pressure (bar) Constr. rmsd 3.18471e+02 -3.23489e+01 1.99650e-04 DD step 1757999 load imb.: force 43.9% Step Time Lambda 1758000 35160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06515e+03 1.02002e+04 3.18523e+01 6.98252e+00 -8.74348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73047e+04 -1.77204e+04 -1.17156e+05 3.15852e+04 -8.55704e+04 Temperature Pressure (bar) Constr. rmsd 3.24393e+02 2.74825e+01 2.02977e-04 DD step 1758999 load imb.: force 44.3% Step Time Lambda 1759000 35180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24526e+03 1.05086e+04 3.84100e+01 4.55871e+00 -8.73972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81111e+04 -1.81385e+04 -1.17850e+05 3.12021e+04 -8.66479e+04 Temperature Pressure (bar) Constr. rmsd 3.20458e+02 5.12536e+01 1.98461e-04 DD step 1759999 load imb.: force 42.4% Step Time Lambda 1760000 35200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07691e+03 1.03673e+04 4.19342e+01 3.35592e+00 -8.78113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78176e+04 -1.80132e+04 -1.18153e+05 3.15949e+04 -8.65577e+04 Temperature Pressure (bar) Constr. rmsd 3.24493e+02 4.07684e+01 2.13262e-04 DD step 1760999 load imb.: force 43.0% Step Time Lambda 1761000 35220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25135e+03 1.03559e+04 4.00161e+01 4.42697e+00 -8.69580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76295e+04 -1.79168e+04 -1.16853e+05 3.12379e+04 -8.56147e+04 Temperature Pressure (bar) Constr. rmsd 3.20826e+02 -8.57111e+01 1.99270e-04 DD step 1761999 load imb.: force 47.3% Step Time Lambda 1762000 35240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20960e+03 1.03366e+04 8.56267e+01 1.94517e+00 -8.78788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74983e+04 -1.77920e+04 -1.17535e+05 3.10182e+04 -8.65172e+04 Temperature Pressure (bar) Constr. rmsd 3.18570e+02 -8.94925e+00 1.86711e-04 DD step 1762999 load imb.: force 45.5% Step Time Lambda 1763000 35260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06391e+03 1.05078e+04 4.39162e+01 7.62785e+00 -8.69654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78745e+04 -1.80467e+04 -1.17263e+05 3.15347e+04 -8.57287e+04 Temperature Pressure (bar) Constr. rmsd 3.23874e+02 9.25098e+01 1.95824e-04 DD step 1763999 load imb.: force 44.7% Step Time Lambda 1764000 35280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12046e+03 1.02755e+04 3.46238e+01 6.13567e+00 -8.65369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75625e+04 -1.78847e+04 -1.16547e+05 3.14371e+04 -8.51103e+04 Temperature Pressure (bar) Constr. rmsd 3.22871e+02 6.22164e+01 2.05119e-04 DD step 1764999 load imb.: force 43.1% Step Time Lambda 1765000 35300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07442e+03 1.04983e+04 2.86934e+01 5.23237e+00 -8.72288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82029e+04 -1.80660e+04 -1.17891e+05 3.09875e+04 -8.69035e+04 Temperature Pressure (bar) Constr. rmsd 3.18255e+02 3.94498e+01 1.99564e-04 DD step 1765999 load imb.: force 48.2% Step Time Lambda 1766000 35320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15559e+03 1.03950e+04 3.63779e+01 3.96584e+00 -8.74060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77027e+04 -1.79043e+04 -1.17422e+05 3.13661e+04 -8.60560e+04 Temperature Pressure (bar) Constr. rmsd 3.22143e+02 8.63104e+01 1.88600e-04 DD step 1766999 load imb.: force 44.1% Step Time Lambda 1767000 35340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27017e+03 1.04819e+04 3.62593e+01 1.04906e+01 -8.79762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79519e+04 -1.79360e+04 -1.18065e+05 3.15599e+04 -8.65054e+04 Temperature Pressure (bar) Constr. rmsd 3.24133e+02 4.17771e+01 1.84384e-04 DD step 1767999 load imb.: force 42.8% Step Time Lambda 1768000 35360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90881e+03 1.04705e+04 3.57143e+01 5.05401e+00 -8.79695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75071e+04 -1.78213e+04 -1.17878e+05 3.11893e+04 -8.66885e+04 Temperature Pressure (bar) Constr. rmsd 3.20327e+02 -1.00644e+02 2.00971e-04 DD step 1768999 load imb.: force 44.3% Step Time Lambda 1769000 35380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.57114e+03 1.03618e+04 3.51876e+01 2.09738e+00 -8.78634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77349e+04 -1.80021e+04 -1.17630e+05 3.12263e+04 -8.64038e+04 Temperature Pressure (bar) Constr. rmsd 3.20707e+02 2.62913e+01 1.88430e-04 DD step 1769999 load imb.: force 43.7% Step Time Lambda 1770000 35400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09114e+03 1.02960e+04 3.17513e+01 7.92375e+00 -8.78542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74322e+04 -1.78352e+04 -1.17695e+05 3.13660e+04 -8.63289e+04 Temperature Pressure (bar) Constr. rmsd 3.22141e+02 -1.03814e+02 2.09473e-04 DD step 1770999 load imb.: force 49.0% Step Time Lambda 1771000 35420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07990e+03 1.04644e+04 5.19967e+01 7.42717e+00 -8.71068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77548e+04 -1.78023e+04 -1.17060e+05 3.14242e+04 -8.56360e+04 Temperature Pressure (bar) Constr. rmsd 3.22740e+02 3.38745e+01 1.81371e-04 DD step 1771999 load imb.: force 42.9% Step Time Lambda 1772000 35440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25217e+03 1.05351e+04 4.86332e+01 5.83429e+00 -8.75712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77708e+04 -1.78829e+04 -1.17383e+05 3.08910e+04 -8.64922e+04 Temperature Pressure (bar) Constr. rmsd 3.17263e+02 5.12751e+01 1.80266e-04 DD step 1772999 load imb.: force 46.8% Step Time Lambda 1773000 35460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18842e+03 1.05746e+04 2.49820e+01 3.82285e+00 -8.71770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74283e+04 -1.77625e+04 -1.16576e+05 3.11030e+04 -8.54730e+04 Temperature Pressure (bar) Constr. rmsd 3.19441e+02 6.98167e+01 1.86255e-04 DD step 1773999 load imb.: force 45.9% Step Time Lambda 1774000 35480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04522e+03 1.02273e+04 3.37395e+01 2.95165e+00 -8.76169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74522e+04 -1.78028e+04 -1.17563e+05 3.12399e+04 -8.63227e+04 Temperature Pressure (bar) Constr. rmsd 3.20846e+02 -3.69756e+01 2.04472e-04 DD step 1774999 load imb.: force 46.0% Step Time Lambda 1775000 35500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35225e+03 1.03010e+04 4.10921e+01 2.67350e+00 -8.69618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74427e+04 -1.79011e+04 -1.16609e+05 3.12362e+04 -8.53724e+04 Temperature Pressure (bar) Constr. rmsd 3.20808e+02 -3.29644e+01 2.03433e-04 DD step 1775999 load imb.: force 46.4% Step Time Lambda 1776000 35520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11206e+03 1.01860e+04 5.80976e+01 3.34839e+00 -8.75764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71727e+04 -1.78043e+04 -1.17194e+05 3.11366e+04 -8.60572e+04 Temperature Pressure (bar) Constr. rmsd 3.19786e+02 -5.38489e+01 2.02664e-04 DD step 1776999 load imb.: force 43.0% Step Time Lambda 1777000 35540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98565e+03 1.00458e+04 2.33513e+01 2.75895e+00 -8.74437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70162e+04 -1.76869e+04 -1.17089e+05 3.12022e+04 -8.58870e+04 Temperature Pressure (bar) Constr. rmsd 3.20460e+02 -1.45692e+01 1.95730e-04 DD step 1777999 load imb.: force 46.1% Step Time Lambda 1778000 35560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21872e+03 1.02089e+04 3.97274e+01 3.19823e+00 -8.74930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74058e+04 -1.77845e+04 -1.17213e+05 3.12538e+04 -8.59590e+04 Temperature Pressure (bar) Constr. rmsd 3.20990e+02 -2.14604e+00 1.85617e-04 DD step 1778999 load imb.: force 44.7% Step Time Lambda 1779000 35580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02330e+03 1.03572e+04 3.93442e+01 6.72155e+00 -8.75706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76407e+04 -1.78728e+04 -1.17658e+05 3.09069e+04 -8.67506e+04 Temperature Pressure (bar) Constr. rmsd 3.17427e+02 2.95827e+01 1.98043e-04 DD step 1779999 load imb.: force 45.8% Step Time Lambda 1780000 35600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10534e+03 1.04175e+04 3.54653e+01 2.32961e+00 -8.75642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71022e+04 -1.78055e+04 -1.16911e+05 3.10248e+04 -8.58864e+04 Temperature Pressure (bar) Constr. rmsd 3.18637e+02 -1.88795e+00 1.85764e-04 DD step 1780999 load imb.: force 44.1% Step Time Lambda 1781000 35620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06244e+03 1.04585e+04 5.92026e+01 5.71531e+00 -8.69791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79271e+04 -1.77718e+04 -1.17092e+05 3.11016e+04 -8.59906e+04 Temperature Pressure (bar) Constr. rmsd 3.19426e+02 7.47675e+01 1.86921e-04 DD step 1781999 load imb.: force 46.8% Step Time Lambda 1782000 35640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92559e+03 1.04537e+04 5.13856e+01 3.09357e+00 -8.73881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70015e+04 -1.77799e+04 -1.16736e+05 3.10534e+04 -8.56822e+04 Temperature Pressure (bar) Constr. rmsd 3.18931e+02 -6.93856e+01 1.97996e-04 DD step 1782999 load imb.: force 49.2% Step Time Lambda 1783000 35660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13523e+03 1.00948e+04 4.07022e+01 3.94821e+00 -8.77694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74224e+04 -1.76760e+04 -1.17593e+05 3.11562e+04 -8.64369e+04 Temperature Pressure (bar) Constr. rmsd 3.19987e+02 3.22178e+01 1.90681e-04 DD step 1783999 load imb.: force 50.2% Step Time Lambda 1784000 35680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21597e+03 1.03954e+04 3.24720e+01 1.88440e+00 -8.75613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75093e+04 -1.78209e+04 -1.17246e+05 3.10782e+04 -8.61676e+04 Temperature Pressure (bar) Constr. rmsd 3.19186e+02 8.33563e+01 1.89681e-04 DD step 1784999 load imb.: force 46.6% Step Time Lambda 1785000 35700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20273e+03 1.03790e+04 4.36421e+01 2.69334e+00 -8.77664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73009e+04 -1.78604e+04 -1.17300e+05 3.09105e+04 -8.63891e+04 Temperature Pressure (bar) Constr. rmsd 3.17463e+02 -2.31466e+01 1.87302e-04 DD step 1785999 load imb.: force 44.1% Step Time Lambda 1786000 35720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15282e+03 1.05954e+04 4.83560e+01 3.56120e+00 -8.76874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78747e+04 -1.79113e+04 -1.17673e+05 3.17097e+04 -8.59636e+04 Temperature Pressure (bar) Constr. rmsd 3.25672e+02 1.23141e+01 2.12009e-04 DD step 1786999 load imb.: force 42.5% Step Time Lambda 1787000 35740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21380e+03 1.02314e+04 4.88252e+01 8.10196e+00 -8.72584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72270e+04 -1.77107e+04 -1.16694e+05 3.10935e+04 -8.56003e+04 Temperature Pressure (bar) Constr. rmsd 3.19343e+02 -4.55670e+01 1.92409e-04 DD step 1787999 load imb.: force 41.6% Step Time Lambda 1788000 35760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07766e+03 1.02663e+04 2.33760e+01 4.32768e+00 -8.75086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73476e+04 -1.78689e+04 -1.17353e+05 3.11084e+04 -8.62450e+04 Temperature Pressure (bar) Constr. rmsd 3.19496e+02 -3.65997e+01 1.95028e-04 DD step 1788999 load imb.: force 45.2% Step Time Lambda 1789000 35780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18222e+03 1.03925e+04 6.30266e+01 2.72128e+00 -8.80646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77913e+04 -1.77814e+04 -1.17997e+05 3.07425e+04 -8.72543e+04 Temperature Pressure (bar) Constr. rmsd 3.15739e+02 -6.91021e+01 1.85438e-04 DD step 1789999 load imb.: force 43.8% Step Time Lambda 1790000 35800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39820e+03 1.02921e+04 3.16242e+01 5.64330e+00 -8.73423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72875e+04 -1.80417e+04 -1.16944e+05 3.16535e+04 -8.52905e+04 Temperature Pressure (bar) Constr. rmsd 3.25095e+02 -2.13512e+01 2.02588e-04 DD step 1790999 load imb.: force 44.8% Step Time Lambda 1791000 35820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94122e+03 1.02904e+04 3.44671e+01 6.56937e+00 -8.80369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79066e+04 -1.77620e+04 -1.18433e+05 3.10692e+04 -8.73636e+04 Temperature Pressure (bar) Constr. rmsd 3.19094e+02 -3.70000e+00 2.06488e-04 DD step 1791999 load imb.: force 42.5% Step Time Lambda 1792000 35840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99459e+03 1.06176e+04 3.55953e+01 1.26546e+00 -8.72697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80532e+04 -1.79668e+04 -1.17641e+05 3.11092e+04 -8.65315e+04 Temperature Pressure (bar) Constr. rmsd 3.19504e+02 -2.83293e+01 2.02161e-04 DD step 1792999 load imb.: force 46.8% Step Time Lambda 1793000 35860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32161e+03 1.02398e+04 3.52297e+01 4.03388e+00 -8.81523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71963e+04 -1.79555e+04 -1.17704e+05 3.06756e+04 -8.70279e+04 Temperature Pressure (bar) Constr. rmsd 3.15051e+02 -1.80093e+01 1.88206e-04 DD step 1793999 load imb.: force 45.6% Step Time Lambda 1794000 35880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36366e+03 1.02562e+04 3.58678e+01 3.63767e+00 -8.72428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72551e+04 -1.78448e+04 -1.16683e+05 3.14051e+04 -8.52782e+04 Temperature Pressure (bar) Constr. rmsd 3.22543e+02 -6.25606e+01 2.07762e-04 DD step 1794999 load imb.: force 43.0% Step Time Lambda 1795000 35900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15223e+03 1.04468e+04 3.50245e+01 1.14267e+01 -8.75285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68142e+04 -1.78412e+04 -1.16538e+05 3.11385e+04 -8.53999e+04 Temperature Pressure (bar) Constr. rmsd 3.19805e+02 -6.19929e+01 1.83392e-04 DD step 1795999 load imb.: force 43.1% Step Time Lambda 1796000 35920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04528e+03 1.04029e+04 3.36707e+01 7.44735e+00 -8.72895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83094e+04 -1.78876e+04 -1.17997e+05 3.13773e+04 -8.66199e+04 Temperature Pressure (bar) Constr. rmsd 3.22257e+02 2.98970e+01 1.96687e-04 DD step 1796999 load imb.: force 44.3% Step Time Lambda 1797000 35940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24805e+03 1.01313e+04 3.81595e+01 4.74254e+00 -8.76517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73971e+04 -1.78166e+04 -1.17443e+05 3.10235e+04 -8.64195e+04 Temperature Pressure (bar) Constr. rmsd 3.18625e+02 7.15976e+01 1.87157e-04 DD step 1797999 load imb.: force 44.1% Step Time Lambda 1798000 35960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88652e+03 1.03147e+04 3.39954e+01 5.92064e+00 -8.71194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73978e+04 -1.77400e+04 -1.17016e+05 3.11157e+04 -8.59005e+04 Temperature Pressure (bar) Constr. rmsd 3.19571e+02 4.28388e+01 1.88370e-04 DD step 1798999 load imb.: force 41.3% Step Time Lambda 1799000 35980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15465e+03 1.04040e+04 5.13700e+01 3.04856e+00 -8.75149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74508e+04 -1.79402e+04 -1.17293e+05 3.11602e+04 -8.61326e+04 Temperature Pressure (bar) Constr. rmsd 3.20028e+02 -4.66132e+01 1.89836e-04 DD step 1799999 load imb.: force 43.8% Step Time Lambda 1800000 36000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21997e+03 1.03550e+04 3.87572e+01 3.66333e+00 -8.77207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73731e+04 -1.77780e+04 -1.17254e+05 3.15367e+04 -8.57176e+04 Temperature Pressure (bar) Constr. rmsd 3.23895e+02 -5.85216e+01 2.13350e-04 DD step 1800999 load imb.: force 43.5% Step Time Lambda 1801000 36020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26158e+03 1.04060e+04 3.41657e+01 5.36518e+00 -8.75193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75983e+04 -1.79813e+04 -1.17392e+05 3.13376e+04 -8.60542e+04 Temperature Pressure (bar) Constr. rmsd 3.21850e+02 7.13641e+01 1.92578e-04 DD step 1801999 load imb.: force 45.7% Step Time Lambda 1802000 36040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22432e+03 1.04136e+04 6.75127e+01 2.15087e+00 -8.74962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76144e+04 -1.80162e+04 -1.17419e+05 3.11732e+04 -8.62461e+04 Temperature Pressure (bar) Constr. rmsd 3.20161e+02 -2.56158e+01 1.95752e-04 DD step 1802999 load imb.: force 40.8% Step Time Lambda 1803000 36060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95265e+03 1.02228e+04 5.26083e+01 3.26193e+00 -8.73596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74888e+04 -1.78414e+04 -1.17458e+05 3.11060e+04 -8.63524e+04 Temperature Pressure (bar) Constr. rmsd 3.19472e+02 -6.02863e+00 2.01554e-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) 5.18973e+03 1.04269e+04 4.30313e+01 8.09411e+00 -8.71101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77458e+04 -1.79294e+04 -1.17118e+05 3.14501e+04 -8.56675e+04 Temperature Pressure (bar) Constr. rmsd 3.23006e+02 6.69386e+01 2.00081e-04 DD step 1804999 load imb.: force 50.0% Step Time Lambda 1805000 36100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09960e+03 1.03099e+04 4.58702e+01 9.29945e+00 -8.71057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70523e+04 -1.75413e+04 -1.16235e+05 3.07771e+04 -8.54576e+04 Temperature Pressure (bar) Constr. rmsd 3.16094e+02 -6.87602e+01 1.80951e-04 DD step 1805999 load imb.: force 47.3% Step Time Lambda 1806000 36120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91103e+03 1.02946e+04 2.91057e+01 4.46377e+00 -8.72404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74234e+04 -1.78305e+04 -1.17255e+05 3.13440e+04 -8.59111e+04 Temperature Pressure (bar) Constr. rmsd 3.21916e+02 3.25754e+01 1.94524e-04 DD step 1806999 load imb.: force 45.2% Step Time Lambda 1807000 36140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97901e+03 1.01752e+04 4.06202e+01 2.67235e+00 -8.74958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74294e+04 -1.77694e+04 -1.17497e+05 3.13618e+04 -8.61353e+04 Temperature Pressure (bar) Constr. rmsd 3.22099e+02 -1.54937e+01 2.03254e-04 DD step 1807999 load imb.: force 44.4% Step Time Lambda 1808000 36160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11114e+03 1.04899e+04 1.98449e+01 3.48534e+00 -8.70965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76119e+04 -1.78710e+04 -1.16955e+05 3.08512e+04 -8.61038e+04 Temperature Pressure (bar) Constr. rmsd 3.16855e+02 -5.76167e+00 2.11391e-04 DD step 1808999 load imb.: force 43.2% Step Time Lambda 1809000 36180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37454e+03 1.04464e+04 2.34720e+01 6.88714e+00 -8.75347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78633e+04 -1.80449e+04 -1.17592e+05 3.09723e+04 -8.66193e+04 Temperature Pressure (bar) Constr. rmsd 3.18098e+02 -9.50506e+00 1.92894e-04 DD step 1809999 load imb.: force 48.0% Step Time Lambda 1810000 36200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30729e+03 1.05045e+04 3.88823e+01 4.29849e+00 -8.74688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79521e+04 -1.80592e+04 -1.17625e+05 3.12675e+04 -8.63577e+04 Temperature Pressure (bar) Constr. rmsd 3.21130e+02 -4.43068e+01 1.88698e-04 DD step 1810999 load imb.: force 46.0% Step Time Lambda 1811000 36220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95198e+03 1.02577e+04 4.40596e+01 3.04512e+00 -8.70509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71710e+04 -1.78709e+04 -1.16836e+05 3.12757e+04 -8.55603e+04 Temperature Pressure (bar) Constr. rmsd 3.21215e+02 -7.84023e+00 1.95481e-04 DD step 1811999 load imb.: force 46.2% Step Time Lambda 1812000 36240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34825e+03 1.00999e+04 3.98651e+01 7.54446e+00 -8.73681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73101e+04 -1.78339e+04 -1.17017e+05 3.10638e+04 -8.59527e+04 Temperature Pressure (bar) Constr. rmsd 3.19038e+02 -1.91049e+01 1.91388e-04 DD step 1812999 load imb.: force 46.4% Step Time Lambda 1813000 36260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05106e+03 1.04197e+04 3.45509e+01 3.67459e+00 -8.80304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74942e+04 -1.77890e+04 -1.17805e+05 3.11768e+04 -8.66278e+04 Temperature Pressure (bar) Constr. rmsd 3.20198e+02 -1.03196e+02 1.96345e-04 DD step 1813999 load imb.: force 43.0% Step Time Lambda 1814000 36280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79362e+03 1.00705e+04 3.53173e+01 2.92963e+00 -8.78930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70641e+04 -1.76630e+04 -1.17718e+05 3.18926e+04 -8.58251e+04 Temperature Pressure (bar) Constr. rmsd 3.27550e+02 -7.31968e+00 2.02201e-04 DD step 1814999 load imb.: force 43.5% Step Time Lambda 1815000 36300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01714e+03 1.03918e+04 4.85661e+01 4.64678e+00 -8.75009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80485e+04 -1.79927e+04 -1.18080e+05 3.12102e+04 -8.68697e+04 Temperature Pressure (bar) Constr. rmsd 3.20541e+02 -4.39967e+00 2.11701e-04 DD step 1815999 load imb.: force 47.7% Step Time Lambda 1816000 36320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15641e+03 1.04677e+04 2.44702e+01 2.55719e+00 -8.75039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75702e+04 -1.78691e+04 -1.17292e+05 3.14453e+04 -8.58466e+04 Temperature Pressure (bar) Constr. rmsd 3.22957e+02 -5.83844e+01 1.89371e-04 DD step 1816999 load imb.: force 47.4% Step Time Lambda 1817000 36340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10664e+03 1.02254e+04 4.61096e+01 7.51879e-01 -8.77196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73111e+04 -1.79570e+04 -1.17609e+05 3.13601e+04 -8.62488e+04 Temperature Pressure (bar) Constr. rmsd 3.22081e+02 6.63221e+01 1.88219e-04 DD step 1817999 load imb.: force 47.9% Step Time Lambda 1818000 36360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32967e+03 9.95240e+03 2.67841e+01 3.66247e+00 -8.77482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69426e+04 -1.77986e+04 -1.17177e+05 3.11701e+04 -8.60068e+04 Temperature Pressure (bar) Constr. rmsd 3.20130e+02 -7.01748e+01 1.89321e-04 DD step 1818999 load imb.: force 53.4% Step Time Lambda 1819000 36380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15941e+03 1.03447e+04 2.48790e+01 5.33790e+00 -8.76817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77508e+04 -1.78621e+04 -1.17760e+05 3.12877e+04 -8.64726e+04 Temperature Pressure (bar) Constr. rmsd 3.21337e+02 4.55954e+00 2.00744e-04 DD step 1819999 load imb.: force 49.4% Step Time Lambda 1820000 36400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33867e+03 1.03126e+04 3.96056e+01 6.72583e+00 -8.79344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76347e+04 -1.78158e+04 -1.17687e+05 3.14270e+04 -8.62603e+04 Temperature Pressure (bar) Constr. rmsd 3.22768e+02 2.77955e+01 1.92000e-04 DD step 1820999 load imb.: force 47.0% Step Time Lambda 1821000 36420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08474e+03 1.01981e+04 2.99547e+01 3.17701e+00 -8.72110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70646e+04 -1.78483e+04 -1.16808e+05 3.11179e+04 -8.56900e+04 Temperature Pressure (bar) Constr. rmsd 3.19594e+02 -1.76744e+01 2.02070e-04 DD step 1821999 load imb.: force 47.1% Step Time Lambda 1822000 36440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08821e+03 1.02628e+04 3.20086e+01 6.00463e+00 -8.77785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77737e+04 -1.78568e+04 -1.18020e+05 3.15064e+04 -8.65137e+04 Temperature Pressure (bar) Constr. rmsd 3.23583e+02 1.44236e+01 1.98932e-04 DD step 1822999 load imb.: force 44.3% Step Time Lambda 1823000 36460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03569e+03 1.03370e+04 3.06162e+01 6.75214e-01 -8.76980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79487e+04 -1.78695e+04 -1.18112e+05 3.14080e+04 -8.67043e+04 Temperature Pressure (bar) Constr. rmsd 3.22573e+02 -4.43322e+01 1.95826e-04 DD step 1823999 load imb.: force 45.1% Step Time Lambda 1824000 36480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93284e+03 1.03929e+04 3.77672e+01 2.66232e+00 -8.72235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75544e+04 -1.78297e+04 -1.17241e+05 3.13152e+04 -8.59261e+04 Temperature Pressure (bar) Constr. rmsd 3.21620e+02 -3.80123e+01 2.09507e-04 DD step 1824999 load imb.: force 43.3% Step Time Lambda 1825000 36500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24999e+03 1.04223e+04 4.05442e+01 7.69483e+00 -8.73725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79257e+04 -1.80468e+04 -1.17624e+05 3.09293e+04 -8.66952e+04 Temperature Pressure (bar) Constr. rmsd 3.17656e+02 -6.15307e+00 1.90904e-04 DD step 1825999 load imb.: force 46.3% Step Time Lambda 1826000 36520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01458e+03 1.00294e+04 4.44782e+01 8.38268e+00 -8.70665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73635e+04 -1.76157e+04 -1.16949e+05 3.14944e+04 -8.54545e+04 Temperature Pressure (bar) Constr. rmsd 3.23461e+02 -1.00986e+01 2.05714e-04 DD step 1826999 load imb.: force 45.2% Step Time Lambda 1827000 36540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13928e+03 1.03958e+04 4.04554e+01 7.00626e+00 -8.73849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76506e+04 -1.80593e+04 -1.17512e+05 3.17341e+04 -8.57781e+04 Temperature Pressure (bar) Constr. rmsd 3.25922e+02 -1.97083e+01 1.97409e-04 DD step 1827999 load imb.: force 46.9% Step Time Lambda 1828000 36560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24237e+03 1.05276e+04 3.35667e+01 6.91207e+00 -8.74138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81168e+04 -1.80386e+04 -1.17759e+05 3.12304e+04 -8.65284e+04 Temperature Pressure (bar) Constr. rmsd 3.20749e+02 -1.25322e+01 2.22860e-04 DD step 1828999 load imb.: force 43.2% Step Time Lambda 1829000 36580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97187e+03 1.02456e+04 4.62832e+01 6.43254e+00 -8.77713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71756e+04 -1.76250e+04 -1.17302e+05 3.10102e+04 -8.62916e+04 Temperature Pressure (bar) Constr. rmsd 3.18487e+02 3.74815e+01 1.89227e-04 DD step 1829999 load imb.: force 47.1% Step Time Lambda 1830000 36600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09316e+03 1.03426e+04 4.77398e+01 9.10752e+00 -8.75866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74807e+04 -1.79863e+04 -1.17561e+05 3.13685e+04 -8.61926e+04 Temperature Pressure (bar) Constr. rmsd 3.22167e+02 -5.80911e+01 1.94023e-04 DD step 1830999 load imb.: force 43.7% Step Time Lambda 1831000 36620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02026e+03 1.02728e+04 4.38804e+01 1.90732e+00 -8.76350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74187e+04 -1.78654e+04 -1.17580e+05 3.18091e+04 -8.57712e+04 Temperature Pressure (bar) Constr. rmsd 3.26692e+02 -1.97675e+01 2.00471e-04 DD step 1831999 load imb.: force 44.0% Step Time Lambda 1832000 36640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92513e+03 1.04318e+04 6.54673e+01 3.53648e+00 -8.77505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80635e+04 -1.79012e+04 -1.18289e+05 3.11347e+04 -8.71545e+04 Temperature Pressure (bar) Constr. rmsd 3.19766e+02 -6.23563e+00 1.72461e-04 DD step 1832999 load imb.: force 46.1% Step Time Lambda 1833000 36660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35901e+03 1.03735e+04 6.12813e+01 9.71736e+00 -8.76706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72862e+04 -1.78633e+04 -1.17017e+05 3.13525e+04 -8.56640e+04 Temperature Pressure (bar) Constr. rmsd 3.22003e+02 -1.71469e+01 1.97776e-04 DD step 1833999 load imb.: force 47.4% Step Time Lambda 1834000 36680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05493e+03 1.03837e+04 3.14592e+01 1.03188e+01 -8.76383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74287e+04 -1.77764e+04 -1.17363e+05 3.13495e+04 -8.60135e+04 Temperature Pressure (bar) Constr. rmsd 3.21972e+02 9.53307e+01 1.98295e-04 DD step 1834999 load imb.: force 44.5% Step Time Lambda 1835000 36700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85001e+03 1.05299e+04 6.69532e+01 2.83473e+00 -8.79574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73005e+04 -1.76557e+04 -1.17464e+05 3.06975e+04 -8.67664e+04 Temperature Pressure (bar) Constr. rmsd 3.15276e+02 -4.62319e+00 1.95936e-04 DD step 1835999 load imb.: force 44.9% Step Time Lambda 1836000 36720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44516e+03 1.02577e+04 4.16940e+01 6.15123e+00 -8.73989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76887e+04 -1.78444e+04 -1.17181e+05 3.14925e+04 -8.56887e+04 Temperature Pressure (bar) Constr. rmsd 3.23441e+02 1.17986e+02 1.97953e-04 DD step 1836999 load imb.: force 45.0% Step Time Lambda 1837000 36740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04360e+03 1.01999e+04 5.16786e+01 6.69211e+00 -8.73280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77090e+04 -1.79124e+04 -1.17648e+05 3.09032e+04 -8.67443e+04 Temperature Pressure (bar) Constr. rmsd 3.17389e+02 -1.89182e+01 1.99649e-04 DD step 1837999 load imb.: force 46.7% Step Time Lambda 1838000 36760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32496e+03 1.04345e+04 3.10695e+01 1.01691e+01 -8.74797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73746e+04 -1.79103e+04 -1.16964e+05 3.16533e+04 -8.53106e+04 Temperature Pressure (bar) Constr. rmsd 3.25093e+02 -1.26093e+02 2.03274e-04 DD step 1838999 load imb.: force 45.5% Step Time Lambda 1839000 36780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87744e+03 1.04378e+04 6.75259e+01 9.16465e+00 -8.75977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74576e+04 -1.77352e+04 -1.17399e+05 3.13057e+04 -8.60928e+04 Temperature Pressure (bar) Constr. rmsd 3.21523e+02 3.27040e+01 1.88777e-04 DD step 1839999 load imb.: force 44.4% Step Time Lambda 1840000 36800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18651e+03 1.02989e+04 2.71631e+01 1.25418e+00 -8.74059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76969e+04 -1.79248e+04 -1.17514e+05 3.11129e+04 -8.64010e+04 Temperature Pressure (bar) Constr. rmsd 3.19543e+02 7.73156e+01 1.88349e-04 DD step 1840999 load imb.: force 45.1% Step Time Lambda 1841000 36820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00656e+03 1.04012e+04 5.16311e+01 2.42338e+00 -8.73874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73445e+04 -1.77062e+04 -1.16976e+05 3.14344e+04 -8.55419e+04 Temperature Pressure (bar) Constr. rmsd 3.22844e+02 -3.90845e+01 2.01759e-04 DD step 1841999 load imb.: force 42.3% Step Time Lambda 1842000 36840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19727e+03 1.03546e+04 3.69937e+01 2.88815e+00 -8.73445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77828e+04 -1.79408e+04 -1.17476e+05 3.06997e+04 -8.67767e+04 Temperature Pressure (bar) Constr. rmsd 3.15298e+02 4.60101e+01 1.95053e-04 DD step 1842999 load imb.: force 45.8% Step Time Lambda 1843000 36860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23621e+03 1.03183e+04 7.32127e+01 5.60261e+00 -8.78226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73407e+04 -1.78007e+04 -1.17331e+05 3.13728e+04 -8.59579e+04 Temperature Pressure (bar) Constr. rmsd 3.22212e+02 -5.31816e+01 2.06067e-04 DD step 1843999 load imb.: force 50.1% Step Time Lambda 1844000 36880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91103e+03 1.01942e+04 4.54690e+01 7.64318e+00 -8.76470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73776e+04 -1.76072e+04 -1.17473e+05 3.12654e+04 -8.62081e+04 Temperature Pressure (bar) Constr. rmsd 3.21108e+02 4.00306e+01 1.92229e-04 DD step 1844999 load imb.: force 49.0% Step Time Lambda 1845000 36900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08920e+03 1.01414e+04 3.51484e+01 6.63792e+00 -8.74740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74044e+04 -1.78920e+04 -1.17498e+05 3.15487e+04 -8.59493e+04 Temperature Pressure (bar) Constr. rmsd 3.24018e+02 -2.48847e+01 2.11485e-04 DD step 1845999 load imb.: force 46.1% Step Time Lambda 1846000 36920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11372e+03 1.01787e+04 4.27972e+01 1.18137e+01 -8.75008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73551e+04 -1.76254e+04 -1.17134e+05 3.03162e+04 -8.68182e+04 Temperature Pressure (bar) Constr. rmsd 3.11360e+02 -5.44104e+01 1.87723e-04 DD step 1846999 load imb.: force 44.0% Step Time Lambda 1847000 36940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15671e+03 1.02934e+04 6.08109e+01 6.15648e+00 -8.73751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78979e+04 -1.79064e+04 -1.17662e+05 3.13662e+04 -8.62962e+04 Temperature Pressure (bar) Constr. rmsd 3.22143e+02 7.05279e+01 1.84451e-04 DD step 1847999 load imb.: force 45.6% Step Time Lambda 1848000 36960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98275e+03 1.02111e+04 4.28146e+01 2.81481e+00 -8.80268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74371e+04 -1.78840e+04 -1.18108e+05 3.15116e+04 -8.65969e+04 Temperature Pressure (bar) Constr. rmsd 3.23637e+02 -3.43792e+01 2.13000e-04 DD step 1848999 load imb.: force 49.2% Step Time Lambda 1849000 36980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87403e+03 1.03972e+04 4.96895e+01 2.86448e+00 -8.71637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80463e+04 -1.77763e+04 -1.17663e+05 3.11259e+04 -8.65366e+04 Temperature Pressure (bar) Constr. rmsd 3.19676e+02 4.80733e+01 2.21117e-04 DD step 1849999 load imb.: force 45.8% Step Time Lambda 1850000 37000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28385e+03 1.01420e+04 5.90309e+01 3.60160e+00 -8.74302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74944e+04 -1.77526e+04 -1.17189e+05 3.13892e+04 -8.57996e+04 Temperature Pressure (bar) Constr. rmsd 3.22380e+02 1.67538e+01 2.17325e-04 DD step 1850999 load imb.: force 43.9% Step Time Lambda 1851000 37020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24545e+03 1.02128e+04 4.84183e+01 3.10576e+00 -8.78887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70802e+04 -1.78921e+04 -1.17351e+05 3.15311e+04 -8.58202e+04 Temperature Pressure (bar) Constr. rmsd 3.23837e+02 -8.79351e+01 2.07207e-04 DD step 1851999 load imb.: force 48.4% Step Time Lambda 1852000 37040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10850e+03 1.02662e+04 5.80037e+01 4.50981e+00 -8.68730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74020e+04 -1.79414e+04 -1.16779e+05 3.11162e+04 -8.56631e+04 Temperature Pressure (bar) Constr. rmsd 3.19576e+02 -7.50727e+01 2.10834e-04 DD step 1852999 load imb.: force 44.5% Step Time Lambda 1853000 37060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91154e+03 1.02425e+04 6.42066e+01 2.75292e+00 -8.77235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73266e+04 -1.77820e+04 -1.17611e+05 3.11904e+04 -8.64207e+04 Temperature Pressure (bar) Constr. rmsd 3.20338e+02 1.10874e+01 2.03116e-04 DD step 1853999 load imb.: force 42.7% Step Time Lambda 1854000 37080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37482e+03 1.03353e+04 4.53446e+01 5.94323e+00 -8.78743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79039e+04 -1.81021e+04 -1.18119e+05 3.17392e+04 -8.63797e+04 Temperature Pressure (bar) Constr. rmsd 3.25975e+02 -9.69503e+00 1.98805e-04 DD step 1854999 load imb.: force 42.5% Step Time Lambda 1855000 37100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43535e+03 1.01898e+04 4.50221e+01 3.05001e+00 -8.81659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69606e+04 -1.76792e+04 -1.17133e+05 3.13524e+04 -8.57801e+04 Temperature Pressure (bar) Constr. rmsd 3.22002e+02 6.76078e+01 1.90871e-04 DD step 1855999 load imb.: force 42.7% Step Time Lambda 1856000 37120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12126e+03 1.04514e+04 4.43804e+01 3.47071e+00 -8.74115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77017e+04 -1.80156e+04 -1.17508e+05 3.14686e+04 -8.60397e+04 Temperature Pressure (bar) Constr. rmsd 3.23195e+02 -4.44178e+01 1.86153e-04 DD step 1856999 load imb.: force 44.1% Step Time Lambda 1857000 37140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26829e+03 1.01904e+04 4.07602e+01 4.81536e+00 -8.73126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77011e+04 -1.78755e+04 -1.17385e+05 3.12812e+04 -8.61037e+04 Temperature Pressure (bar) Constr. rmsd 3.21271e+02 7.33491e+01 1.90783e-04 DD step 1857999 load imb.: force 47.6% Step Time Lambda 1858000 37160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06105e+03 1.02165e+04 4.94329e+01 8.09564e+00 -8.76857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72850e+04 -1.78739e+04 -1.17510e+05 3.04934e+04 -8.70161e+04 Temperature Pressure (bar) Constr. rmsd 3.13180e+02 2.59314e+01 1.79063e-04 DD step 1858999 load imb.: force 46.3% Step Time Lambda 1859000 37180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19850e+03 1.03476e+04 4.94423e+01 5.64974e+00 -8.75116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77649e+04 -1.78936e+04 -1.17569e+05 3.11716e+04 -8.63972e+04 Temperature Pressure (bar) Constr. rmsd 3.20145e+02 -8.53254e+00 1.83669e-04 DD step 1859999 load imb.: force 48.8% Step Time Lambda 1860000 37200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95766e+03 1.03887e+04 6.62810e+01 1.71001e+00 -8.70572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77086e+04 -1.78576e+04 -1.17209e+05 3.08800e+04 -8.63289e+04 Temperature Pressure (bar) Constr. rmsd 3.17150e+02 -4.38063e+01 1.88394e-04 DD step 1860999 load imb.: force 47.3% Step Time Lambda 1861000 37220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18982e+03 1.02489e+04 4.45766e+01 3.32502e+00 -8.78954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77700e+04 -1.78630e+04 -1.18042e+05 3.14728e+04 -8.65690e+04 Temperature Pressure (bar) Constr. rmsd 3.23239e+02 -3.24279e+01 2.01202e-04 DD step 1861999 load imb.: force 44.7% Step Time Lambda 1862000 37240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16451e+03 1.03300e+04 2.58757e+01 4.31259e+00 -8.74493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76775e+04 -1.77525e+04 -1.17355e+05 3.14766e+04 -8.58779e+04 Temperature Pressure (bar) Constr. rmsd 3.23278e+02 2.37824e+01 2.16262e-04 DD step 1862999 load imb.: force 46.1% Step Time Lambda 1863000 37260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89400e+03 1.02844e+04 5.23476e+01 5.77410e+00 -8.70638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77342e+04 -1.78062e+04 -1.17368e+05 3.12926e+04 -8.60751e+04 Temperature Pressure (bar) Constr. rmsd 3.21387e+02 -3.64831e+00 1.96931e-04 DD step 1863999 load imb.: force 44.6% Step Time Lambda 1864000 37280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89047e+03 1.03675e+04 3.13546e+01 5.48333e+00 -8.73607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73112e+04 -1.78172e+04 -1.17194e+05 3.16519e+04 -8.55425e+04 Temperature Pressure (bar) Constr. rmsd 3.25078e+02 -5.43837e+01 1.87289e-04 DD step 1864999 load imb.: force 50.0% Step Time Lambda 1865000 37300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03911e+03 1.00394e+04 4.17439e+01 2.98731e+00 -8.72967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75279e+04 -1.77417e+04 -1.17443e+05 3.11944e+04 -8.62487e+04 Temperature Pressure (bar) Constr. rmsd 3.20379e+02 -7.12051e-02 1.89249e-04 DD step 1865999 load imb.: force 49.3% Step Time Lambda 1866000 37320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02622e+03 1.03376e+04 6.07735e+01 3.82228e+00 -8.77871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71980e+04 -1.77715e+04 -1.17328e+05 3.13926e+04 -8.59355e+04 Temperature Pressure (bar) Constr. rmsd 3.22415e+02 -3.50164e+01 2.06833e-04 DD step 1866999 load imb.: force 45.7% Step Time Lambda 1867000 37340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06636e+03 1.01494e+04 3.34804e+01 7.12110e+00 -8.75793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72642e+04 -1.76456e+04 -1.17233e+05 3.16517e+04 -8.55810e+04 Temperature Pressure (bar) Constr. rmsd 3.25076e+02 4.58353e+01 1.83569e-04 DD step 1867999 load imb.: force 44.9% Step Time Lambda 1868000 37360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06740e+03 1.04163e+04 3.07409e+01 7.26544e+00 -8.72862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81322e+04 -1.77740e+04 -1.17671e+05 3.10438e+04 -8.66268e+04 Temperature Pressure (bar) Constr. rmsd 3.18833e+02 7.55549e+01 1.85876e-04 DD step 1868999 load imb.: force 43.6% Step Time Lambda 1869000 37380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87926e+03 1.02219e+04 5.23901e+01 7.03515e+00 -8.74614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73709e+04 -1.76928e+04 -1.17365e+05 3.14959e+04 -8.58686e+04 Temperature Pressure (bar) Constr. rmsd 3.23476e+02 3.44389e+01 1.87482e-04 DD step 1869999 load imb.: force 45.2% Step Time Lambda 1870000 37400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10875e+03 1.03252e+04 3.75494e+01 5.95907e+00 -8.74432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74676e+04 -1.78803e+04 -1.17314e+05 3.12829e+04 -8.60307e+04 Temperature Pressure (bar) Constr. rmsd 3.21289e+02 8.11796e+01 1.88195e-04 DD step 1870999 load imb.: force 45.8% Step Time Lambda 1871000 37420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17880e+03 1.02075e+04 4.26113e+01 1.14727e+01 -8.76601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73194e+04 -1.79507e+04 -1.17490e+05 3.17467e+04 -8.57431e+04 Temperature Pressure (bar) Constr. rmsd 3.26052e+02 3.85119e+01 1.98806e-04 DD step 1871999 load imb.: force 50.3% Step Time Lambda 1872000 37440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15839e+03 1.04121e+04 2.86095e+01 7.35715e+00 -8.72375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75293e+04 -1.78815e+04 -1.17042e+05 3.08781e+04 -8.61637e+04 Temperature Pressure (bar) Constr. rmsd 3.17131e+02 3.22985e+01 1.96478e-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) 5.28312e+03 1.03913e+04 1.76403e+01 7.33619e+00 -8.74322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75032e+04 -1.80237e+04 -1.17260e+05 3.10428e+04 -8.62170e+04 Temperature Pressure (bar) Constr. rmsd 3.18822e+02 -4.53031e+01 1.92419e-04 DD step 1873999 load imb.: force 43.0% Step Time Lambda 1874000 37480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15557e+03 1.01704e+04 5.39280e+01 4.82652e+00 -8.73570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72688e+04 -1.76968e+04 -1.16938e+05 3.05960e+04 -8.63419e+04 Temperature Pressure (bar) Constr. rmsd 3.14233e+02 -2.04422e+01 1.88013e-04 DD step 1874999 load imb.: force 44.2% Step Time Lambda 1875000 37500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02014e+03 1.01328e+04 3.34002e+01 4.67587e+00 -8.72664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72348e+04 -1.77458e+04 -1.17056e+05 3.08453e+04 -8.62108e+04 Temperature Pressure (bar) Constr. rmsd 3.16794e+02 4.43228e+01 1.88028e-04 DD step 1875999 load imb.: force 41.6% Step Time Lambda 1876000 37520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10463e+03 1.01986e+04 2.97131e+01 1.28642e+01 -8.68015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77028e+04 -1.78725e+04 -1.17031e+05 3.12130e+04 -8.58180e+04 Temperature Pressure (bar) Constr. rmsd 3.20570e+02 -2.86240e+01 2.05418e-04 DD step 1876999 load imb.: force 45.7% Step Time Lambda 1877000 37540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05995e+03 1.04138e+04 4.65543e+01 3.68690e+00 -8.72493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71161e+04 -1.78113e+04 -1.16653e+05 3.12213e+04 -8.54315e+04 Temperature Pressure (bar) Constr. rmsd 3.20655e+02 -1.00250e+02 1.91717e-04 DD step 1877999 load imb.: force 46.1% Step Time Lambda 1878000 37560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02798e+03 1.06018e+04 2.89090e+01 1.75393e+00 -8.69666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81276e+04 -1.79322e+04 -1.17366e+05 3.11771e+04 -8.61890e+04 Temperature Pressure (bar) Constr. rmsd 3.20202e+02 -1.03618e+01 2.02937e-04 DD step 1878999 load imb.: force 45.0% Step Time Lambda 1879000 37580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80839e+03 1.04403e+04 2.60779e+01 6.44386e+00 -8.79554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72645e+04 -1.77323e+04 -1.17671e+05 3.15450e+04 -8.61261e+04 Temperature Pressure (bar) Constr. rmsd 3.23980e+02 -3.03428e+01 1.96149e-04 DD step 1879999 load imb.: force 45.2% Step Time Lambda 1880000 37600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07340e+03 1.03185e+04 2.92436e+01 3.80831e+00 -8.76820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74804e+04 -1.77959e+04 -1.17533e+05 3.15315e+04 -8.60018e+04 Temperature Pressure (bar) Constr. rmsd 3.23842e+02 -4.64904e+01 2.03610e-04 DD step 1880999 load imb.: force 46.5% Step Time Lambda 1881000 37620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08075e+03 1.02446e+04 4.53295e+01 1.30169e+01 -8.78550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71301e+04 -1.78414e+04 -1.17443e+05 3.10245e+04 -8.64184e+04 Temperature Pressure (bar) Constr. rmsd 3.18634e+02 -1.00548e+02 1.92185e-04 DD step 1881999 load imb.: force 43.9% Step Time Lambda 1882000 37640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18649e+03 1.03456e+04 4.84807e+01 7.03282e-01 -8.70927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77921e+04 -1.79159e+04 -1.17219e+05 3.09376e+04 -8.62819e+04 Temperature Pressure (bar) Constr. rmsd 3.17741e+02 3.49476e+01 1.84771e-04 DD step 1882999 load imb.: force 46.0% Step Time Lambda 1883000 37660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95879e+03 1.02538e+04 3.87912e+01 2.62626e+00 -8.73436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72017e+04 -1.78431e+04 -1.17134e+05 3.14320e+04 -8.57024e+04 Temperature Pressure (bar) Constr. rmsd 3.22819e+02 6.97774e+01 1.91509e-04 DD step 1883999 load imb.: force 48.3% Step Time Lambda 1884000 37680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11097e+03 1.03342e+04 4.98807e+01 5.71763e+00 -8.76320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81155e+04 -1.77587e+04 -1.18005e+05 3.09033e+04 -8.71021e+04 Temperature Pressure (bar) Constr. rmsd 3.17389e+02 -5.53034e+01 1.95272e-04 DD step 1884999 load imb.: force 46.3% Step Time Lambda 1885000 37700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93741e+03 1.02444e+04 4.65297e+01 9.67175e-01 -8.68576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73254e+04 -1.76758e+04 -1.16629e+05 3.15649e+04 -8.50646e+04 Temperature Pressure (bar) Constr. rmsd 3.24184e+02 4.31243e+01 1.89202e-04 DD step 1885999 load imb.: force 47.0% Step Time Lambda 1886000 37720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21577e+03 1.04483e+04 4.13938e+01 6.06684e+00 -8.71201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75018e+04 -1.79229e+04 -1.16833e+05 3.06805e+04 -8.61527e+04 Temperature Pressure (bar) Constr. rmsd 3.15102e+02 4.06828e+01 1.96356e-04 DD step 1886999 load imb.: force 42.6% Step Time Lambda 1887000 37740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34432e+03 1.03972e+04 2.94769e+01 2.68485e+00 -8.75777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73954e+04 -1.79357e+04 -1.17135e+05 3.10000e+04 -8.61352e+04 Temperature Pressure (bar) Constr. rmsd 3.18383e+02 3.63581e+00 1.95295e-04 DD step 1887999 load imb.: force 43.3% Step Time Lambda 1888000 37760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10048e+03 1.03420e+04 3.19675e+01 4.74509e+00 -8.72247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74964e+04 -1.78395e+04 -1.17081e+05 3.10710e+04 -8.60105e+04 Temperature Pressure (bar) Constr. rmsd 3.19112e+02 4.58907e+01 1.89313e-04 DD step 1888999 load imb.: force 48.1% Step Time Lambda 1889000 37780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27169e+03 1.00887e+04 4.24297e+01 8.78509e+00 -8.71971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75892e+04 -1.77485e+04 -1.17123e+05 3.16142e+04 -8.55090e+04 Temperature Pressure (bar) Constr. rmsd 3.24691e+02 -1.56481e+01 1.88798e-04 DD step 1889999 load imb.: force 50.4% Step Time Lambda 1890000 37800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38613e+03 1.03674e+04 4.22271e+01 4.20901e+00 -8.77030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79440e+04 -1.78787e+04 -1.17726e+05 3.08879e+04 -8.68378e+04 Temperature Pressure (bar) Constr. rmsd 3.17231e+02 4.77350e+01 1.86381e-04 DD step 1890999 load imb.: force 44.5% Step Time Lambda 1891000 37820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01981e+03 1.03065e+04 4.83709e+01 1.69549e+00 -8.73020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76169e+04 -1.77857e+04 -1.17328e+05 3.14054e+04 -8.59228e+04 Temperature Pressure (bar) Constr. rmsd 3.22546e+02 8.52003e+01 1.88482e-04 DD step 1891999 load imb.: force 46.4% Step Time Lambda 1892000 37840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25878e+03 1.04982e+04 2.51647e+01 3.99539e+00 -8.78991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78865e+04 -1.81321e+04 -1.18132e+05 3.16717e+04 -8.64598e+04 Temperature Pressure (bar) Constr. rmsd 3.25282e+02 -8.13409e+01 1.98745e-04 DD step 1892999 load imb.: force 47.6% Step Time Lambda 1893000 37860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15443e+03 1.05941e+04 1.60453e+01 2.95759e+00 -8.75716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76962e+04 -1.80534e+04 -1.17554e+05 3.14500e+04 -8.61037e+04 Temperature Pressure (bar) Constr. rmsd 3.23004e+02 -3.35047e+01 2.14298e-04 DD step 1893999 load imb.: force 46.1% Step Time Lambda 1894000 37880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17872e+03 1.03553e+04 2.79631e+01 1.39409e+00 -8.71740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74577e+04 -1.76749e+04 -1.16743e+05 3.13794e+04 -8.53639e+04 Temperature Pressure (bar) Constr. rmsd 3.22279e+02 1.52633e+02 1.98077e-04 DD step 1894999 load imb.: force 44.0% Step Time Lambda 1895000 37900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03739e+03 1.01613e+04 3.35834e+01 2.55551e+00 -8.75424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77663e+04 -1.77981e+04 -1.17872e+05 3.06514e+04 -8.72206e+04 Temperature Pressure (bar) Constr. rmsd 3.14803e+02 5.59283e+01 1.99933e-04 DD step 1895999 load imb.: force 46.6% Step Time Lambda 1896000 37920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24606e+03 1.03728e+04 2.99566e+01 7.64025e+00 -8.80279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79159e+04 -1.78822e+04 -1.18170e+05 3.11968e+04 -8.69727e+04 Temperature Pressure (bar) Constr. rmsd 3.20404e+02 -1.75934e+01 1.97148e-04 DD step 1896999 load imb.: force 40.5% Step Time Lambda 1897000 37940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09399e+03 1.03275e+04 5.49878e+01 8.79778e+00 -8.72378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75929e+04 -1.76501e+04 -1.16996e+05 3.19559e+04 -8.50397e+04 Temperature Pressure (bar) Constr. rmsd 3.28200e+02 -2.72591e+01 2.14769e-04 DD step 1897999 load imb.: force 41.8% Step Time Lambda 1898000 37960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02789e+03 1.01627e+04 4.36003e+01 1.34107e+01 -8.74492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69106e+04 -1.76225e+04 -1.16735e+05 3.08874e+04 -8.58474e+04 Temperature Pressure (bar) Constr. rmsd 3.17226e+02 -1.32053e+01 1.88409e-04 DD step 1898999 load imb.: force 45.5% Step Time Lambda 1899000 37980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24589e+03 1.04185e+04 2.30397e+01 1.25155e+01 -8.71688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76748e+04 -1.79883e+04 -1.17132e+05 3.12512e+04 -8.58808e+04 Temperature Pressure (bar) Constr. rmsd 3.20963e+02 5.52514e+01 1.99340e-04 DD step 1899999 load imb.: force 45.2% Step Time Lambda 1900000 38000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02414e+03 1.03787e+04 3.83565e+01 2.04310e+00 -8.75074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72611e+04 -1.78069e+04 -1.17132e+05 3.11702e+04 -8.59620e+04 Temperature Pressure (bar) Constr. rmsd 3.20131e+02 -5.21823e+01 1.90317e-04 DD step 1900999 load imb.: force 44.5% Step Time Lambda 1901000 38020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89076e+03 1.03772e+04 5.95041e+01 9.40827e+00 -8.65091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77653e+04 -1.78767e+04 -1.16814e+05 3.07351e+04 -8.60791e+04 Temperature Pressure (bar) Constr. rmsd 3.15662e+02 3.86215e+01 1.92944e-04 DD step 1901999 load imb.: force 44.4% Step Time Lambda 1902000 38040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12653e+03 1.04320e+04 2.79851e+01 5.54147e+00 -8.72939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79556e+04 -1.79534e+04 -1.17611e+05 3.10369e+04 -8.65740e+04 Temperature Pressure (bar) Constr. rmsd 3.18761e+02 5.73273e+01 1.90293e-04 DD step 1902999 load imb.: force 46.0% Step Time Lambda 1903000 38060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26564e+03 1.02398e+04 2.85790e+01 4.33256e+00 -8.74626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75011e+04 -1.76953e+04 -1.17121e+05 3.11598e+04 -8.59609e+04 Temperature Pressure (bar) Constr. rmsd 3.20024e+02 2.70321e+01 1.95237e-04 DD step 1903999 load imb.: force 43.6% Step Time Lambda 1904000 38080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25911e+03 1.01264e+04 3.17144e+01 6.61587e+00 -8.76986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74578e+04 -1.77900e+04 -1.17523e+05 3.14599e+04 -8.60627e+04 Temperature Pressure (bar) Constr. rmsd 3.23106e+02 -1.55966e+01 2.12219e-04 DD step 1904999 load imb.: force 45.2% Step Time Lambda 1905000 38100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97535e+03 1.04628e+04 3.46325e+01 4.07496e+00 -8.68707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72764e+04 -1.79445e+04 -1.16615e+05 3.07765e+04 -8.58381e+04 Temperature Pressure (bar) Constr. rmsd 3.16088e+02 1.21640e+01 2.04239e-04 DD step 1905999 load imb.: force 47.0% Step Time Lambda 1906000 38120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15197e+03 1.01022e+04 2.86971e+01 3.17713e+00 -8.69552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70988e+04 -1.77210e+04 -1.16489e+05 3.13809e+04 -8.51080e+04 Temperature Pressure (bar) Constr. rmsd 3.22295e+02 7.82024e+01 1.96998e-04 DD step 1906999 load imb.: force 46.2% Step Time Lambda 1907000 38140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37168e+03 1.04653e+04 3.41117e+01 5.34171e+00 -8.77045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74415e+04 -1.78513e+04 -1.17121e+05 3.09767e+04 -8.61442e+04 Temperature Pressure (bar) Constr. rmsd 3.18143e+02 -9.83542e+01 2.01532e-04 DD step 1907999 load imb.: force 46.9% Step Time Lambda 1908000 38160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12621e+03 1.03873e+04 2.42858e+01 4.06075e+00 -8.75238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76417e+04 -1.78439e+04 -1.17467e+05 3.11546e+04 -8.63128e+04 Temperature Pressure (bar) Constr. rmsd 3.19971e+02 2.68461e+01 1.84796e-04 DD step 1908999 load imb.: force 48.6% Step Time Lambda 1909000 38180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13021e+03 1.03100e+04 3.13372e+01 6.36115e+00 -8.71530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72388e+04 -1.78491e+04 -1.16763e+05 3.17865e+04 -8.49764e+04 Temperature Pressure (bar) Constr. rmsd 3.26461e+02 -2.60353e+01 1.97226e-04 DD step 1909999 load imb.: force 43.1% Step Time Lambda 1910000 38200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25110e+03 1.00804e+04 3.35326e+01 3.10476e+00 -8.72427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72117e+04 -1.77578e+04 -1.16844e+05 3.10218e+04 -8.58223e+04 Temperature Pressure (bar) Constr. rmsd 3.18606e+02 5.86337e+01 1.95554e-04 DD step 1910999 load imb.: force 44.9% Step Time Lambda 1911000 38220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26366e+03 1.02366e+04 3.84150e+01 9.30026e-01 -8.80412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72563e+04 -1.78311e+04 -1.17589e+05 3.14503e+04 -8.61388e+04 Temperature Pressure (bar) Constr. rmsd 3.23007e+02 4.65415e+00 1.83843e-04 DD step 1911999 load imb.: force 46.0% Step Time Lambda 1912000 38240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13022e+03 1.02887e+04 3.45806e+01 7.12685e+00 -8.79430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77566e+04 -1.78832e+04 -1.18122e+05 3.09323e+04 -8.71899e+04 Temperature Pressure (bar) Constr. rmsd 3.17687e+02 -4.48108e+01 2.10959e-04 DD step 1912999 load imb.: force 42.6% Step Time Lambda 1913000 38260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03354e+03 1.02633e+04 3.39299e+01 4.94729e+00 -8.74820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71813e+04 -1.75257e+04 -1.16853e+05 3.11370e+04 -8.57164e+04 Temperature Pressure (bar) Constr. rmsd 3.19790e+02 -1.73689e+01 1.84400e-04 DD step 1913999 load imb.: force 41.9% Step Time Lambda 1914000 38280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93570e+03 1.01087e+04 3.65970e+01 6.38367e+00 -8.69108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71581e+04 -1.77248e+04 -1.16706e+05 3.09154e+04 -8.57910e+04 Temperature Pressure (bar) Constr. rmsd 3.17513e+02 -2.52934e+01 1.93567e-04 DD step 1914999 load imb.: force 42.0% Step Time Lambda 1915000 38300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98725e+03 1.03962e+04 2.81359e+01 4.74437e+00 -8.73968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78571e+04 -1.79054e+04 -1.17743e+05 3.12054e+04 -8.65375e+04 Temperature Pressure (bar) Constr. rmsd 3.20492e+02 -4.59412e+01 2.08077e-04 DD step 1915999 load imb.: force 47.9% Step Time Lambda 1916000 38320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18583e+03 1.05040e+04 3.38765e+01 7.05882e+00 -8.72023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77893e+04 -1.78511e+04 -1.17112e+05 3.11310e+04 -8.59809e+04 Temperature Pressure (bar) Constr. rmsd 3.19728e+02 -1.12640e+02 1.94771e-04 DD step 1916999 load imb.: force 46.3% Step Time Lambda 1917000 38340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09300e+03 1.01484e+04 3.93494e+01 7.50002e+00 -8.74182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75262e+04 -1.77333e+04 -1.17389e+05 3.11225e+04 -8.62669e+04 Temperature Pressure (bar) Constr. rmsd 3.19641e+02 2.89237e+01 1.97098e-04 DD step 1917999 load imb.: force 46.5% Step Time Lambda 1918000 38360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36510e+03 1.04197e+04 3.21282e+01 6.01741e+00 -8.77418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75965e+04 -1.78636e+04 -1.17379e+05 3.15589e+04 -8.58200e+04 Temperature Pressure (bar) Constr. rmsd 3.24123e+02 -5.63025e+01 2.04402e-04 DD step 1918999 load imb.: force 45.3% Step Time Lambda 1919000 38380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05678e+03 1.03853e+04 2.18309e+01 6.68179e+00 -8.72767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70903e+04 -1.75512e+04 -1.16448e+05 3.15556e+04 -8.48920e+04 Temperature Pressure (bar) Constr. rmsd 3.24089e+02 6.02717e+01 1.95821e-04 DD step 1919999 load imb.: force 49.8% Step Time Lambda 1920000 38400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05586e+03 1.01997e+04 3.61094e+01 7.09585e-01 -8.73941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69486e+04 -1.76631e+04 -1.16713e+05 3.10703e+04 -8.56430e+04 Temperature Pressure (bar) Constr. rmsd 3.19105e+02 -2.50268e+01 1.87120e-04 DD step 1920999 load imb.: force 44.6% Step Time Lambda 1921000 38420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35362e+03 1.03302e+04 3.27302e+01 1.99665e+00 -8.72682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75159e+04 -1.80558e+04 -1.17121e+05 3.07799e+04 -8.63415e+04 Temperature Pressure (bar) Constr. rmsd 3.16122e+02 3.97748e+01 1.80522e-04 DD step 1921999 load imb.: force 45.0% Step Time Lambda 1922000 38440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28441e+03 1.02449e+04 5.42890e+01 4.77546e+00 -8.76938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75818e+04 -1.78988e+04 -1.17586e+05 3.12031e+04 -8.63829e+04 Temperature Pressure (bar) Constr. rmsd 3.20469e+02 9.35509e+01 1.96221e-04 DD step 1922999 load imb.: force 47.0% Step Time Lambda 1923000 38460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01525e+03 1.03237e+04 3.46299e+01 1.41261e+00 -8.74168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73697e+04 -1.77451e+04 -1.17157e+05 3.12914e+04 -8.58651e+04 Temperature Pressure (bar) Constr. rmsd 3.21376e+02 -4.04427e+01 1.84308e-04 DD step 1923999 load imb.: force 46.4% Step Time Lambda 1924000 38480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05160e+03 1.01400e+04 3.55971e+01 4.39729e+00 -8.77666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71558e+04 -1.75868e+04 -1.17278e+05 3.14837e+04 -8.57940e+04 Temperature Pressure (bar) Constr. rmsd 3.23351e+02 -3.20657e+01 1.94035e-04 Writing checkpoint, step 1924890 at Tue Dec 2 14:52:06 2014 DD step 1924999 load imb.: force 43.2% Step Time Lambda 1925000 38500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14801e+03 1.02826e+04 5.20797e+01 3.83689e+00 -8.77843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73242e+04 -1.79683e+04 -1.17590e+05 3.12236e+04 -8.63667e+04 Temperature Pressure (bar) Constr. rmsd 3.20680e+02 -2.91818e+00 1.99959e-04 DD step 1925999 load imb.: force 42.6% Step Time Lambda 1926000 38520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06083e+03 1.03104e+04 4.91604e+01 8.67509e+00 -8.73552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76962e+04 -1.77871e+04 -1.17409e+05 3.14975e+04 -8.59119e+04 Temperature Pressure (bar) Constr. rmsd 3.23493e+02 -6.85383e+01 1.98757e-04 DD step 1926999 load imb.: force 47.6% Step Time Lambda 1927000 38540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16088e+03 1.03214e+04 4.74226e+01 6.94282e-01 -8.76029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73978e+04 -1.78340e+04 -1.17304e+05 3.13583e+04 -8.59460e+04 Temperature Pressure (bar) Constr. rmsd 3.22062e+02 -5.04138e+01 2.12001e-04 DD step 1927999 load imb.: force 44.5% Step Time Lambda 1928000 38560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34132e+03 1.01356e+04 3.02782e+01 2.31572e+00 -8.75174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72636e+04 -1.79763e+04 -1.17248e+05 3.11129e+04 -8.61348e+04 Temperature Pressure (bar) Constr. rmsd 3.19543e+02 1.10680e+01 2.02333e-04 DD step 1928999 load imb.: force 47.9% Step Time Lambda 1929000 38580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86876e+03 1.04250e+04 3.78939e+01 4.66863e+00 -8.75561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73154e+04 -1.77383e+04 -1.17273e+05 3.08506e+04 -8.64228e+04 Temperature Pressure (bar) Constr. rmsd 3.16849e+02 -2.25603e+01 1.87468e-04 DD step 1929999 load imb.: force 42.6% Step Time Lambda 1930000 38600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28399e+03 1.03905e+04 3.49592e+01 6.52201e+00 -8.70978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71994e+04 -1.78336e+04 -1.16415e+05 3.13078e+04 -8.51069e+04 Temperature Pressure (bar) Constr. rmsd 3.21544e+02 -7.89183e+01 1.88093e-04 DD step 1930999 load imb.: force 44.1% Step Time Lambda 1931000 38620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09792e+03 1.02755e+04 6.20811e+01 4.98867e+00 -8.69769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77481e+04 -1.78116e+04 -1.17096e+05 3.10605e+04 -8.60356e+04 Temperature Pressure (bar) Constr. rmsd 3.19004e+02 -2.32471e+01 1.80343e-04 DD step 1931999 load imb.: force 43.4% Step Time Lambda 1932000 38640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08279e+03 1.02971e+04 3.35889e+01 7.44662e+00 -8.73801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75446e+04 -1.77308e+04 -1.17235e+05 3.11733e+04 -8.60613e+04 Temperature Pressure (bar) Constr. rmsd 3.20162e+02 -3.92558e+01 1.96175e-04 DD step 1932999 load imb.: force 44.8% Step Time Lambda 1933000 38660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19970e+03 1.01205e+04 3.74917e+01 6.38977e+00 -8.78509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76683e+04 -1.79475e+04 -1.18103e+05 3.13795e+04 -8.67231e+04 Temperature Pressure (bar) Constr. rmsd 3.22281e+02 5.17597e+01 2.00119e-04 DD step 1933999 load imb.: force 43.6% Step Time Lambda 1934000 38680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02662e+03 1.06560e+04 3.62019e+01 7.13751e+00 -8.75458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75836e+04 -1.78992e+04 -1.17303e+05 3.13787e+04 -8.59240e+04 Temperature Pressure (bar) Constr. rmsd 3.22272e+02 1.07413e+01 1.97793e-04 DD step 1934999 load imb.: force 45.5% Step Time Lambda 1935000 38700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28459e+03 1.03266e+04 2.68002e+01 3.27897e+00 -8.70667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77206e+04 -1.80332e+04 -1.17179e+05 3.12079e+04 -8.59713e+04 Temperature Pressure (bar) Constr. rmsd 3.20518e+02 2.87858e+01 1.88548e-04 DD step 1935999 load imb.: force 45.8% Step Time Lambda 1936000 38720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14052e+03 1.03245e+04 2.24719e+01 5.60761e+00 -8.69880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74714e+04 -1.79067e+04 -1.16873e+05 3.12659e+04 -8.56071e+04 Temperature Pressure (bar) Constr. rmsd 3.21114e+02 -2.24202e+01 2.07922e-04 DD step 1936999 load imb.: force 45.2% Step Time Lambda 1937000 38740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31622e+03 1.03400e+04 2.56805e+01 2.97712e+00 -8.70876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79871e+04 -1.80862e+04 -1.17476e+05 3.14058e+04 -8.60703e+04 Temperature Pressure (bar) Constr. rmsd 3.22550e+02 9.83158e+00 1.95842e-04 DD step 1937999 load imb.: force 46.8% Step Time Lambda 1938000 38760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16220e+03 1.01938e+04 3.34471e+01 2.46338e+00 -8.77384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73023e+04 -1.76559e+04 -1.17305e+05 3.13075e+04 -8.59972e+04 Temperature Pressure (bar) Constr. rmsd 3.21540e+02 3.77206e+01 2.06957e-04 DD step 1938999 load imb.: force 48.5% Step Time Lambda 1939000 38780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10829e+03 1.01207e+04 2.52561e+01 9.32600e-01 -8.74512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72633e+04 -1.76505e+04 -1.17110e+05 3.15299e+04 -8.55798e+04 Temperature Pressure (bar) Constr. rmsd 3.23825e+02 5.52361e+01 2.10884e-04 DD step 1939999 load imb.: force 46.2% Step Time Lambda 1940000 38800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94354e+03 1.02095e+04 1.95938e+01 1.36777e+00 -8.70433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74070e+04 -1.78675e+04 -1.17144e+05 3.09344e+04 -8.62093e+04 Temperature Pressure (bar) Constr. rmsd 3.17709e+02 -1.65756e+01 2.03382e-04 DD step 1940999 load imb.: force 41.5% Step Time Lambda 1941000 38820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18593e+03 1.02812e+04 3.76293e+01 3.23678e+00 -8.75103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75167e+04 -1.76682e+04 -1.17187e+05 3.14161e+04 -8.57712e+04 Temperature Pressure (bar) Constr. rmsd 3.22656e+02 1.95637e+01 2.01822e-04 DD step 1941999 load imb.: force 42.4% Step Time Lambda 1942000 38840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28562e+03 1.04281e+04 3.35755e+01 2.74534e+00 -8.77844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73957e+04 -1.78430e+04 -1.17273e+05 3.10457e+04 -8.62273e+04 Temperature Pressure (bar) Constr. rmsd 3.18852e+02 -4.73862e+01 1.88015e-04 DD step 1942999 load imb.: force 46.2% Step Time Lambda 1943000 38860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12013e+03 1.02837e+04 4.34380e+01 5.34246e+00 -8.73362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71855e+04 -1.77679e+04 -1.16837e+05 3.08433e+04 -8.59937e+04 Temperature Pressure (bar) Constr. rmsd 3.16773e+02 -2.46271e+01 2.17766e-04 DD step 1943999 load imb.: force 45.5% Step Time Lambda 1944000 38880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12667e+03 1.02395e+04 4.06875e+01 1.95743e+00 -8.76076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69787e+04 -1.78061e+04 -1.16984e+05 3.10326e+04 -8.59509e+04 Temperature Pressure (bar) Constr. rmsd 3.18718e+02 -6.53921e+00 1.92860e-04 DD step 1944999 load imb.: force 42.6% Step Time Lambda 1945000 38900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17420e+03 1.03047e+04 3.87170e+01 1.87763e+00 -8.75395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74623e+04 -1.78859e+04 -1.17368e+05 3.11245e+04 -8.62437e+04 Temperature Pressure (bar) Constr. rmsd 3.19661e+02 9.22710e+01 1.87373e-04 DD step 1945999 load imb.: force 45.1% Step Time Lambda 1946000 38920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40684e+03 1.05033e+04 3.59191e+01 2.63466e+00 -8.71997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76561e+04 -1.79779e+04 -1.16885e+05 3.10622e+04 -8.58229e+04 Temperature Pressure (bar) Constr. rmsd 3.19021e+02 -1.06046e+01 1.81176e-04 DD step 1946999 load imb.: force 47.4% Step Time Lambda 1947000 38940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16266e+03 1.03303e+04 3.16960e+01 4.11290e+00 -8.77109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73743e+04 -1.78131e+04 -1.17370e+05 3.12271e+04 -8.61425e+04 Temperature Pressure (bar) Constr. rmsd 3.20715e+02 -1.35023e+01 1.90078e-04 DD step 1947999 load imb.: force 42.9% Step Time Lambda 1948000 38960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01080e+03 1.02804e+04 2.51354e+01 3.91008e+00 -8.76691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71071e+04 -1.79136e+04 -1.17370e+05 3.10880e+04 -8.62816e+04 Temperature Pressure (bar) Constr. rmsd 3.19286e+02 -5.69586e+01 1.90382e-04 DD step 1948999 load imb.: force 45.7% Step Time Lambda 1949000 38980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04954e+03 1.05435e+04 3.57332e+01 4.76742e+00 -8.74055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73478e+04 -1.78430e+04 -1.16963e+05 3.11938e+04 -8.57688e+04 Temperature Pressure (bar) Constr. rmsd 3.20373e+02 1.97088e+01 1.96286e-04 DD step 1949999 load imb.: force 46.0% Step Time Lambda 1950000 39000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97213e+03 1.05248e+04 5.02629e+01 9.13726e+00 -8.71116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81459e+04 -1.79356e+04 -1.17637e+05 3.06228e+04 -8.70140e+04 Temperature Pressure (bar) Constr. rmsd 3.14509e+02 -4.99565e+01 1.91404e-04 DD step 1950999 load imb.: force 44.0% Step Time Lambda 1951000 39020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93442e+03 1.03220e+04 3.41724e+01 6.69601e+00 -8.72450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77733e+04 -1.78103e+04 -1.17531e+05 3.15002e+04 -8.60311e+04 Temperature Pressure (bar) Constr. rmsd 3.23520e+02 2.31888e+01 1.99568e-04 DD step 1951999 load imb.: force 42.7% Step Time Lambda 1952000 39040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01926e+03 1.03854e+04 1.89983e+01 3.80270e+00 -8.76909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72441e+04 -1.76500e+04 -1.17158e+05 3.13028e+04 -8.58547e+04 Temperature Pressure (bar) Constr. rmsd 3.21493e+02 -3.92255e+01 2.05804e-04 DD step 1952999 load imb.: force 44.5% Step Time Lambda 1953000 39060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14507e+03 1.04677e+04 3.49408e+01 7.26963e+00 -8.69849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82862e+04 -1.81243e+04 -1.17740e+05 3.12956e+04 -8.64447e+04 Temperature Pressure (bar) Constr. rmsd 3.21419e+02 1.24523e+01 1.87918e-04 DD step 1953999 load imb.: force 43.2% Step Time Lambda 1954000 39080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29510e+03 1.03316e+04 4.24852e+01 2.56895e+00 -8.75649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75336e+04 -1.78929e+04 -1.17320e+05 3.13491e+04 -8.59704e+04 Temperature Pressure (bar) Constr. rmsd 3.21969e+02 4.52356e+01 1.87929e-04 DD step 1954999 load imb.: force 42.7% Step Time Lambda 1955000 39100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34778e+03 1.04900e+04 4.39330e+01 1.08444e+01 -8.80351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77140e+04 -1.80505e+04 -1.17907e+05 3.10192e+04 -8.68878e+04 Temperature Pressure (bar) Constr. rmsd 3.18580e+02 2.39962e+01 2.02960e-04 DD step 1955999 load imb.: force 44.1% Step Time Lambda 1956000 39120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35682e+03 1.04939e+04 6.11953e+01 4.89381e+00 -8.75211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76178e+04 -1.78300e+04 -1.17052e+05 3.12577e+04 -8.57945e+04 Temperature Pressure (bar) Constr. rmsd 3.21029e+02 6.00812e+01 2.10185e-04 DD step 1956999 load imb.: force 45.9% Step Time Lambda 1957000 39140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24366e+03 1.02726e+04 4.50856e+01 6.59394e+00 -8.79842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75357e+04 -1.79392e+04 -1.17891e+05 3.13227e+04 -8.65685e+04 Temperature Pressure (bar) Constr. rmsd 3.21697e+02 7.85859e+01 1.92006e-04 DD step 1957999 load imb.: force 47.5% Step Time Lambda 1958000 39160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06559e+03 1.04057e+04 3.38008e+01 2.66946e+00 -8.73373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74505e+04 -1.77635e+04 -1.17043e+05 3.10078e+04 -8.60356e+04 Temperature Pressure (bar) Constr. rmsd 3.18463e+02 -1.12192e+02 1.95464e-04 DD step 1958999 load imb.: force 48.5% Step Time Lambda 1959000 39180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13837e+03 1.02350e+04 3.15648e+01 5.99167e+00 -8.72270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79363e+04 -1.78524e+04 -1.17605e+05 3.12062e+04 -8.63987e+04 Temperature Pressure (bar) Constr. rmsd 3.20500e+02 7.69161e+01 1.89591e-04 DD step 1959999 load imb.: force 46.6% Step Time Lambda 1960000 39200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09080e+03 1.02409e+04 4.16313e+01 4.72932e+00 -8.73498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77737e+04 -1.78771e+04 -1.17622e+05 3.14185e+04 -8.62040e+04 Temperature Pressure (bar) Constr. rmsd 3.22681e+02 -8.46481e+00 1.88996e-04 DD step 1960999 load imb.: force 46.8% Step Time Lambda 1961000 39220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16211e+03 1.02081e+04 2.67877e+01 8.20039e+00 -8.75290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72787e+04 -1.79780e+04 -1.17380e+05 3.10231e+04 -8.63573e+04 Temperature Pressure (bar) Constr. rmsd 3.18620e+02 -8.66378e+00 1.97799e-04 DD step 1961999 load imb.: force 45.9% Step Time Lambda 1962000 39240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92861e+03 1.03636e+04 2.73159e+01 3.92518e+00 -8.74503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76995e+04 -1.77377e+04 -1.17564e+05 3.09694e+04 -8.65946e+04 Temperature Pressure (bar) Constr. rmsd 3.18068e+02 2.12538e+01 1.85533e-04 DD step 1962999 load imb.: force 44.5% Step Time Lambda 1963000 39260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07642e+03 1.01388e+04 3.63219e+01 6.98505e+00 -8.74049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70087e+04 -1.77908e+04 -1.16946e+05 3.12548e+04 -8.56911e+04 Temperature Pressure (bar) Constr. rmsd 3.21000e+02 -1.16524e+01 1.92260e-04 DD step 1963999 load imb.: force 44.5% Step Time Lambda 1964000 39280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96470e+03 1.03580e+04 2.40208e+01 3.70334e+00 -8.74500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72139e+04 -1.77919e+04 -1.17105e+05 3.10908e+04 -8.60144e+04 Temperature Pressure (bar) Constr. rmsd 3.19316e+02 3.85513e+01 1.82338e-04 DD step 1964999 load imb.: force 46.8% Step Time Lambda 1965000 39300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01945e+03 1.01702e+04 3.96305e+01 4.36745e+00 -8.76569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69895e+04 -1.77351e+04 -1.17148e+05 3.07406e+04 -8.64073e+04 Temperature Pressure (bar) Constr. rmsd 3.15719e+02 -1.42353e+01 1.90950e-04 DD step 1965999 load imb.: force 47.4% Step Time Lambda 1966000 39320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94280e+03 1.02493e+04 2.81764e+01 5.45274e+00 -8.72468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73105e+04 -1.77851e+04 -1.17117e+05 3.18305e+04 -8.52860e+04 Temperature Pressure (bar) Constr. rmsd 3.26913e+02 5.66440e+01 2.06306e-04 DD step 1966999 load imb.: force 46.8% Step Time Lambda 1967000 39340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09086e+03 1.02929e+04 2.70782e+01 7.63480e+00 -8.74579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74398e+04 -1.77287e+04 -1.17208e+05 3.12475e+04 -8.59604e+04 Temperature Pressure (bar) Constr. rmsd 3.20925e+02 -4.63681e+01 1.95644e-04 DD step 1967999 load imb.: force 41.7% Step Time Lambda 1968000 39360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87067e+03 1.04485e+04 2.56890e+01 5.46357e+00 -8.67630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78487e+04 -1.77676e+04 -1.17029e+05 3.14036e+04 -8.56254e+04 Temperature Pressure (bar) Constr. rmsd 3.22528e+02 -1.27825e+01 1.95919e-04 DD step 1968999 load imb.: force 45.8% Step Time Lambda 1969000 39380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10388e+03 1.04918e+04 2.27398e+01 2.66309e+00 -8.77431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74873e+04 -1.79045e+04 -1.17514e+05 3.15579e+04 -8.59559e+04 Temperature Pressure (bar) Constr. rmsd 3.24113e+02 9.30848e+00 2.13007e-04 DD step 1969999 load imb.: force 42.9% Step Time Lambda 1970000 39400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15219e+03 1.00894e+04 2.77045e+01 1.01162e+01 -8.72920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69874e+04 -1.76090e+04 -1.16609e+05 3.06944e+04 -8.59145e+04 Temperature Pressure (bar) Constr. rmsd 3.15244e+02 5.06010e+01 1.94643e-04 DD step 1970999 load imb.: force 49.1% Step Time Lambda 1971000 39420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14256e+03 1.03782e+04 2.98755e+01 1.17540e+01 -8.73347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74767e+04 -1.79497e+04 -1.17199e+05 3.18535e+04 -8.53453e+04 Temperature Pressure (bar) Constr. rmsd 3.27149e+02 -9.66471e+01 1.98047e-04 DD step 1971999 load imb.: force 49.3% Step Time Lambda 1972000 39440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84758e+03 1.02620e+04 2.72004e+01 1.14762e+01 -8.71215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73597e+04 -1.78288e+04 -1.17162e+05 3.11281e+04 -8.60336e+04 Temperature Pressure (bar) Constr. rmsd 3.19698e+02 7.25918e+00 1.85960e-04 DD step 1972999 load imb.: force 43.2% Step Time Lambda 1973000 39460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12465e+03 1.02875e+04 3.62216e+01 6.95055e+00 -8.77382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72513e+04 -1.77977e+04 -1.17332e+05 3.06242e+04 -8.67077e+04 Temperature Pressure (bar) Constr. rmsd 3.14523e+02 6.18598e+00 1.87772e-04 DD step 1973999 load imb.: force 46.0% Step Time Lambda 1974000 39480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05283e+03 1.02490e+04 2.83444e+01 5.96466e+00 -8.78802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78880e+04 -1.77667e+04 -1.18199e+05 3.09942e+04 -8.72046e+04 Temperature Pressure (bar) Constr. rmsd 3.18323e+02 -5.18460e+00 1.95975e-04 DD step 1974999 load imb.: force 47.2% Step Time Lambda 1975000 39500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12266e+03 1.00768e+04 2.78788e+01 8.82775e+00 -8.76271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67626e+04 -1.76205e+04 -1.16774e+05 3.11569e+04 -8.56172e+04 Temperature Pressure (bar) Constr. rmsd 3.19994e+02 6.75766e+00 1.96011e-04 DD step 1975999 load imb.: force 46.6% Step Time Lambda 1976000 39520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91434e+03 1.03344e+04 5.24611e+01 1.43686e+01 -8.75303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73533e+04 -1.77102e+04 -1.17278e+05 3.14750e+04 -8.58031e+04 Temperature Pressure (bar) Constr. rmsd 3.23261e+02 -1.82923e+01 1.94592e-04 DD step 1976999 load imb.: force 47.6% Step Time Lambda 1977000 39540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88646e+03 1.01263e+04 4.43936e+01 6.89330e+00 -8.77100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74721e+04 -1.78093e+04 -1.17927e+05 3.16775e+04 -8.62499e+04 Temperature Pressure (bar) Constr. rmsd 3.25341e+02 -6.57705e+01 2.08598e-04 DD step 1977999 load imb.: force 45.4% Step Time Lambda 1978000 39560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00823e+03 1.03651e+04 3.48134e+01 4.15995e+00 -8.68665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73818e+04 -1.78600e+04 -1.16696e+05 3.07956e+04 -8.59004e+04 Temperature Pressure (bar) Constr. rmsd 3.16283e+02 1.86440e+00 2.01736e-04 DD step 1978999 load imb.: force 45.0% Step Time Lambda 1979000 39580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97495e+03 1.03597e+04 3.58146e+01 1.21865e+01 -8.69778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75972e+04 -1.77103e+04 -1.16903e+05 3.06972e+04 -8.62054e+04 Temperature Pressure (bar) Constr. rmsd 3.15273e+02 -7.35984e+01 1.89087e-04 DD step 1979999 load imb.: force 44.5% Step Time Lambda 1980000 39600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92836e+03 1.04168e+04 4.59746e+01 7.73489e+00 -8.75151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79523e+04 -1.77581e+04 -1.17827e+05 3.15283e+04 -8.62984e+04 Temperature Pressure (bar) Constr. rmsd 3.23809e+02 1.19434e+01 2.00059e-04 DD step 1980999 load imb.: force 43.0% Step Time Lambda 1981000 39620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07699e+03 1.03885e+04 4.65162e+01 4.67141e+00 -8.70371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73658e+04 -1.77432e+04 -1.16629e+05 3.09921e+04 -8.56374e+04 Temperature Pressure (bar) Constr. rmsd 3.18302e+02 -6.76640e+01 1.91417e-04 DD step 1981999 load imb.: force 43.6% Step Time Lambda 1982000 39640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04619e+03 1.04603e+04 2.93769e+01 1.96944e+00 -8.74224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80487e+04 -1.79517e+04 -1.17885e+05 3.12829e+04 -8.66019e+04 Temperature Pressure (bar) Constr. rmsd 3.21289e+02 -2.27035e+01 1.94531e-04 DD step 1982999 load imb.: force 42.6% Step Time Lambda 1983000 39660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24399e+03 1.03347e+04 3.65838e+01 3.30514e+00 -8.74396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76231e+04 -1.78113e+04 -1.17255e+05 3.08438e+04 -8.64116e+04 Temperature Pressure (bar) Constr. rmsd 3.16778e+02 3.42205e+01 1.96366e-04 DD step 1983999 load imb.: force 47.3% Step Time Lambda 1984000 39680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17461e+03 1.03415e+04 4.68353e+01 5.49137e+00 -8.76785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74479e+04 -1.78910e+04 -1.17449e+05 3.10288e+04 -8.64202e+04 Temperature Pressure (bar) Constr. rmsd 3.18679e+02 -4.90377e+01 1.96563e-04 DD step 1984999 load imb.: force 46.5% Step Time Lambda 1985000 39700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17026e+03 1.04309e+04 5.89384e+01 4.11355e+00 -8.72938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76858e+04 -1.78174e+04 -1.17133e+05 3.11550e+04 -8.59778e+04 Temperature Pressure (bar) Constr. rmsd 3.19974e+02 6.66196e+00 1.84931e-04 DD step 1985999 load imb.: force 46.1% Step Time Lambda 1986000 39720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93733e+03 1.02726e+04 4.21454e+01 7.21190e+00 -8.72679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72042e+04 -1.77933e+04 -1.17006e+05 3.15200e+04 -8.54861e+04 Temperature Pressure (bar) Constr. rmsd 3.23723e+02 -1.39866e+01 2.03468e-04 DD step 1986999 load imb.: force 45.1% Step Time Lambda 1987000 39740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90982e+03 1.04706e+04 3.03834e+01 5.04109e+00 -8.72095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78562e+04 -1.77765e+04 -1.17426e+05 3.14520e+04 -8.59742e+04 Temperature Pressure (bar) Constr. rmsd 3.23025e+02 3.71511e+00 1.95645e-04 DD step 1987999 load imb.: force 47.5% Step Time Lambda 1988000 39760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08964e+03 1.03294e+04 3.50538e+01 1.65590e+00 -8.71071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76540e+04 -1.78103e+04 -1.17116e+05 3.08058e+04 -8.63098e+04 Temperature Pressure (bar) Constr. rmsd 3.16389e+02 -2.11965e+01 2.01248e-04 DD step 1988999 load imb.: force 43.5% Step Time Lambda 1989000 39780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16584e+03 1.05724e+04 2.61110e+01 1.09332e+00 -8.76326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73134e+04 -1.78590e+04 -1.17040e+05 3.11919e+04 -8.58477e+04 Temperature Pressure (bar) Constr. rmsd 3.20354e+02 -3.70527e+01 2.01240e-04 DD step 1989999 load imb.: force 46.0% Step Time Lambda 1990000 39800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00980e+03 1.03719e+04 4.06784e+01 5.13026e+00 -8.73875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75840e+04 -1.78615e+04 -1.17406e+05 3.14898e+04 -8.59157e+04 Temperature Pressure (bar) Constr. rmsd 3.23413e+02 1.56765e+01 2.05243e-04 DD step 1990999 load imb.: force 44.3% Step Time Lambda 1991000 39820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01856e+03 1.02237e+04 3.93744e+01 1.49431e+00 -8.70185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71898e+04 -1.77760e+04 -1.16701e+05 3.09862e+04 -8.57150e+04 Temperature Pressure (bar) Constr. rmsd 3.18241e+02 -2.56063e+01 1.92774e-04 DD step 1991999 load imb.: force 49.0% Step Time Lambda 1992000 39840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08477e+03 1.03266e+04 4.81640e+01 2.46950e+00 -8.73655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69859e+04 -1.78007e+04 -1.16690e+05 3.12972e+04 -8.53929e+04 Temperature Pressure (bar) Constr. rmsd 3.21435e+02 -4.08841e+01 1.93400e-04 DD step 1992999 load imb.: force 48.5% Step Time Lambda 1993000 39860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10566e+03 1.05612e+04 4.73553e+01 5.00736e+00 -8.76470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81121e+04 -1.79746e+04 -1.18015e+05 3.13152e+04 -8.66993e+04 Temperature Pressure (bar) Constr. rmsd 3.21620e+02 2.07953e+01 1.96050e-04 DD step 1993999 load imb.: force 43.9% Step Time Lambda 1994000 39880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16585e+03 1.00978e+04 5.35350e+01 5.24639e+00 -8.78418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82466e+04 -1.79018e+04 -1.18668e+05 3.12144e+04 -8.74535e+04 Temperature Pressure (bar) Constr. rmsd 3.20585e+02 9.42664e+01 1.98443e-04 DD step 1994999 load imb.: force 48.4% Step Time Lambda 1995000 39900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14004e+03 1.03067e+04 4.33275e+01 5.23672e+00 -8.74542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76824e+04 -1.79850e+04 -1.17626e+05 3.06441e+04 -8.69823e+04 Temperature Pressure (bar) Constr. rmsd 3.14728e+02 -1.65754e+00 1.97158e-04 DD step 1995999 load imb.: force 45.4% Step Time Lambda 1996000 39920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12488e+03 1.03501e+04 5.80478e+01 4.90738e+00 -8.73924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81291e+04 -1.81166e+04 -1.18100e+05 3.10467e+04 -8.70534e+04 Temperature Pressure (bar) Constr. rmsd 3.18863e+02 3.06605e+01 1.92043e-04 DD step 1996999 load imb.: force 41.9% Step Time Lambda 1997000 39940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09301e+03 1.03256e+04 5.17792e+01 3.85542e+00 -8.74286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76697e+04 -1.78308e+04 -1.17455e+05 3.12275e+04 -8.62274e+04 Temperature Pressure (bar) Constr. rmsd 3.20719e+02 6.11544e+01 2.03918e-04 DD step 1997999 load imb.: force 42.3% Step Time Lambda 1998000 39960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17925e+03 1.02404e+04 5.58764e+01 1.62579e+00 -8.73839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70361e+04 -1.77893e+04 -1.16732e+05 3.13212e+04 -8.54109e+04 Temperature Pressure (bar) Constr. rmsd 3.21682e+02 -5.26254e+00 1.88947e-04 DD step 1998999 load imb.: force 43.7% Step Time Lambda 1999000 39980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11860e+03 1.04394e+04 5.11429e+01 8.40492e+00 -8.73618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77576e+04 -1.78152e+04 -1.17317e+05 3.03588e+04 -8.69581e+04 Temperature Pressure (bar) Constr. rmsd 3.11798e+02 3.77438e+01 1.93712e-04 DD step 1999999 load imb.: force 49.5% Step Time Lambda 2000000 40000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08290e+03 1.03360e+04 3.60047e+01 1.65307e+00 -8.68984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73426e+04 -1.77786e+04 -1.16563e+05 3.16598e+04 -8.49033e+04 Temperature Pressure (bar) Constr. rmsd 3.25159e+02 -1.52290e+01 1.93070e-04 DD step 2000999 load imb.: force 46.2% Step Time Lambda 2001000 40020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12173e+03 9.88388e+03 3.32093e+01 2.81511e+00 -8.71455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71688e+04 -1.77014e+04 -1.16974e+05 3.15379e+04 -8.54362e+04 Temperature Pressure (bar) Constr. rmsd 3.23907e+02 6.80979e+01 1.95195e-04 DD step 2001999 load imb.: force 47.0% Step Time Lambda 2002000 40040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14593e+03 1.04669e+04 3.36368e+01 2.26743e+00 -8.73059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80615e+04 -1.80159e+04 -1.17735e+05 3.14087e+04 -8.63258e+04 Temperature Pressure (bar) Constr. rmsd 3.22581e+02 -7.44753e+01 2.15608e-04 DD step 2002999 load imb.: force 46.2% Step Time Lambda 2003000 40060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33419e+03 1.02978e+04 2.94436e+01 9.82149e+00 -8.79512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70227e+04 -1.78382e+04 -1.17141e+05 3.14824e+04 -8.56585e+04 Temperature Pressure (bar) Constr. rmsd 3.23337e+02 -6.37980e+01 2.00961e-04 DD step 2003999 load imb.: force 45.5% Step Time Lambda 2004000 40080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92048e+03 1.02147e+04 4.57291e+01 5.97412e+00 -8.72968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73173e+04 -1.77225e+04 -1.17150e+05 3.08975e+04 -8.62521e+04 Temperature Pressure (bar) Constr. rmsd 3.17331e+02 -7.09036e+01 1.80381e-04 DD step 2004999 load imb.: force 44.9% Step Time Lambda 2005000 40100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01118e+03 1.03645e+04 4.36416e+01 4.08117e+00 -8.77017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73872e+04 -1.77883e+04 -1.17454e+05 3.16066e+04 -8.58472e+04 Temperature Pressure (bar) Constr. rmsd 3.24612e+02 -8.22541e+01 2.04482e-04 DD step 2005999 load imb.: force 46.5% Step Time Lambda 2006000 40120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31295e+03 1.04008e+04 3.49643e+01 8.53663e+00 -8.73405e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75088e+04 -1.79242e+04 -1.17016e+05 3.11565e+04 -8.58598e+04 Temperature Pressure (bar) Constr. rmsd 3.19990e+02 4.66489e+00 1.92670e-04 DD step 2006999 load imb.: force 43.3% Step Time Lambda 2007000 40140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23337e+03 1.03865e+04 3.91999e+01 1.88116e+00 -8.76237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79966e+04 -1.78311e+04 -1.17790e+05 3.13196e+04 -8.64709e+04 Temperature Pressure (bar) Constr. rmsd 3.21665e+02 1.32388e+02 2.10053e-04 DD step 2007999 load imb.: force 44.9% Step Time Lambda 2008000 40160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19168e+03 1.02352e+04 2.40293e+01 3.97103e+00 -8.78700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70729e+04 -1.78452e+04 -1.17333e+05 3.13721e+04 -8.59610e+04 Temperature Pressure (bar) Constr. rmsd 3.22205e+02 -6.85268e+01 2.10786e-04 DD step 2008999 load imb.: force 45.9% Step Time Lambda 2009000 40180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94681e+03 1.06312e+04 5.01555e+01 6.23142e+00 -8.73539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79776e+04 -1.77482e+04 -1.17445e+05 3.15082e+04 -8.59371e+04 Temperature Pressure (bar) Constr. rmsd 3.23603e+02 8.26533e+01 1.95174e-04 DD step 2009999 load imb.: force 47.6% Step Time Lambda 2010000 40200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15635e+03 1.02484e+04 2.68514e+01 3.79950e+00 -8.74223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75172e+04 -1.78141e+04 -1.17318e+05 3.13265e+04 -8.59917e+04 Temperature Pressure (bar) Constr. rmsd 3.21736e+02 -1.69792e+01 1.82189e-04 DD step 2010999 load imb.: force 44.5% Step Time Lambda 2011000 40220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11316e+03 1.04089e+04 3.71888e+01 2.75677e+00 -8.79852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72824e+04 -1.78435e+04 -1.17549e+05 3.16086e+04 -8.59405e+04 Temperature Pressure (bar) Constr. rmsd 3.24633e+02 -7.81124e+00 1.87462e-04 DD step 2011999 load imb.: force 47.3% Step Time Lambda 2012000 40240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.55212e+03 1.03768e+04 4.21406e+01 3.21914e+00 -8.77388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75025e+04 -1.78993e+04 -1.17166e+05 3.11187e+04 -8.60476e+04 Temperature Pressure (bar) Constr. rmsd 3.19602e+02 4.90996e+00 2.10203e-04 DD step 2012999 load imb.: force 47.7% Step Time Lambda 2013000 40260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27159e+03 1.04821e+04 3.03491e+01 7.18336e+00 -8.71734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75115e+04 -1.79798e+04 -1.16874e+05 3.10534e+04 -8.58202e+04 Temperature Pressure (bar) Constr. rmsd 3.18931e+02 8.31822e+00 1.98666e-04 DD step 2013999 load imb.: force 46.0% Step Time Lambda 2014000 40280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19519e+03 1.04666e+04 3.69051e+01 3.20111e+00 -8.76342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76722e+04 -1.77473e+04 -1.17352e+05 3.10555e+04 -8.62962e+04 Temperature Pressure (bar) Constr. rmsd 3.18953e+02 -1.64984e+01 2.06399e-04 DD step 2014999 load imb.: force 49.1% Step Time Lambda 2015000 40300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29435e+03 1.03987e+04 4.97267e+01 2.17715e+00 -8.70964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76135e+04 -1.77890e+04 -1.16754e+05 3.16624e+04 -8.50915e+04 Temperature Pressure (bar) Constr. rmsd 3.25186e+02 1.17592e+01 1.91705e-04 DD step 2015999 load imb.: force 44.1% Step Time Lambda 2016000 40320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09558e+03 1.07035e+04 5.87409e+01 1.06249e+01 -8.75760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81485e+04 -1.79747e+04 -1.17831e+05 3.08980e+04 -8.69328e+04 Temperature Pressure (bar) Constr. rmsd 3.17336e+02 5.17219e+01 2.15283e-04 DD step 2016999 load imb.: force 45.8% Step Time Lambda 2017000 40340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17253e+03 1.01771e+04 3.75469e+01 6.23018e+00 -8.76766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78048e+04 -1.78262e+04 -1.17914e+05 3.13583e+04 -8.65559e+04 Temperature Pressure (bar) Constr. rmsd 3.22063e+02 3.04352e+01 1.97399e-04 DD step 2017999 load imb.: force 42.3% Step Time Lambda 2018000 40360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99767e+03 1.02622e+04 5.12225e+01 2.47687e+00 -8.77734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74456e+04 -1.76797e+04 -1.17585e+05 3.12111e+04 -8.63740e+04 Temperature Pressure (bar) Constr. rmsd 3.20550e+02 -1.71958e+00 1.97865e-04 DD step 2018999 load imb.: force 46.1% Step Time Lambda 2019000 40380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21845e+03 1.03918e+04 3.31154e+01 8.59284e+00 -8.71423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75862e+04 -1.78584e+04 -1.16935e+05 3.14647e+04 -8.54702e+04 Temperature Pressure (bar) Constr. rmsd 3.23156e+02 1.10958e+01 2.08433e-04 DD step 2019999 load imb.: force 46.7% Step Time Lambda 2020000 40400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97648e+03 1.03193e+04 4.50624e+01 5.13948e+00 -8.73613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77718e+04 -1.78901e+04 -1.17677e+05 3.08908e+04 -8.67864e+04 Temperature Pressure (bar) Constr. rmsd 3.17261e+02 -4.30787e+01 1.83568e-04 DD step 2020999 load imb.: force 44.0% Step Time Lambda 2021000 40420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90857e+03 1.01980e+04 3.39161e+01 7.85788e+00 -8.74838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71189e+04 -1.77809e+04 -1.17235e+05 3.12945e+04 -8.59407e+04 Temperature Pressure (bar) Constr. rmsd 3.21408e+02 -5.28141e+01 1.90251e-04 DD step 2021999 load imb.: force 49.1% Step Time Lambda 2022000 40440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16235e+03 1.03363e+04 2.80436e+01 4.26742e+00 -8.73155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73030e+04 -1.76596e+04 -1.16747e+05 3.14775e+04 -8.52696e+04 Temperature Pressure (bar) Constr. rmsd 3.23287e+02 1.61961e+01 2.00913e-04 DD step 2022999 load imb.: force 44.4% Step Time Lambda 2023000 40460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26925e+03 1.04511e+04 3.61022e+01 3.59390e+00 -8.79623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72404e+04 -1.76298e+04 -1.17072e+05 3.14763e+04 -8.55961e+04 Temperature Pressure (bar) Constr. rmsd 3.23275e+02 1.13593e+01 1.94641e-04 DD step 2023999 load imb.: force 43.7% Step Time Lambda 2024000 40480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89335e+03 1.03584e+04 2.57185e+01 6.98790e+00 -8.71408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74661e+04 -1.78128e+04 -1.17135e+05 3.10382e+04 -8.60971e+04 Temperature Pressure (bar) Constr. rmsd 3.18775e+02 -1.71511e+01 1.95080e-04 DD step 2024999 load imb.: force 44.0% Step Time Lambda 2025000 40500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93293e+03 1.02000e+04 2.85252e+01 3.04528e+00 -8.73791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72431e+04 -1.76115e+04 -1.17069e+05 3.15717e+04 -8.54975e+04 Temperature Pressure (bar) Constr. rmsd 3.24254e+02 3.38584e+01 1.97655e-04 DD step 2025999 load imb.: force 43.4% Step Time Lambda 2026000 40520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10781e+03 1.04984e+04 3.50793e+01 4.32463e+00 -8.71542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82068e+04 -1.77442e+04 -1.17460e+05 3.16989e+04 -8.57607e+04 Temperature Pressure (bar) Constr. rmsd 3.25561e+02 7.18403e+01 1.91112e-04 DD step 2026999 load imb.: force 43.5% Step Time Lambda 2027000 40540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08641e+03 1.02900e+04 3.95631e+01 1.99316e+00 -8.72681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76327e+04 -1.77199e+04 -1.17203e+05 3.14853e+04 -8.57173e+04 Temperature Pressure (bar) Constr. rmsd 3.23367e+02 8.15290e+01 1.91940e-04 DD step 2027999 load imb.: force 45.7% Step Time Lambda 2028000 40560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15151e+03 1.04760e+04 5.53212e+01 3.40480e+00 -8.74509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74787e+04 -1.79243e+04 -1.17168e+05 3.12933e+04 -8.58743e+04 Temperature Pressure (bar) Constr. rmsd 3.21395e+02 4.36044e+01 1.81466e-04 DD step 2028999 load imb.: force 44.5% Step Time Lambda 2029000 40580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07608e+03 1.01736e+04 4.62812e+01 4.02856e+00 -8.77364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71540e+04 -1.78848e+04 -1.17475e+05 3.11171e+04 -8.63583e+04 Temperature Pressure (bar) Constr. rmsd 3.19585e+02 -1.48685e+01 2.00424e-04 DD step 2029999 load imb.: force 43.6% Step Time Lambda 2030000 40600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.49127e+03 1.03214e+04 5.32722e+01 1.20083e+01 -8.75030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77434e+04 -1.79295e+04 -1.17298e+05 3.15754e+04 -8.57225e+04 Temperature Pressure (bar) Constr. rmsd 3.24293e+02 -1.01091e+02 1.99988e-04 DD step 2030999 load imb.: force 46.9% Step Time Lambda 2031000 40620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19530e+03 1.03695e+04 4.84811e+01 8.55930e+00 -8.79614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77157e+04 -1.77590e+04 -1.17814e+05 3.12833e+04 -8.65310e+04 Temperature Pressure (bar) Constr. rmsd 3.21292e+02 -7.66894e+01 1.89864e-04 DD step 2031999 load imb.: force 47.4% Step Time Lambda 2032000 40640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22723e+03 1.03711e+04 4.50617e+01 2.35085e+00 -8.72999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74801e+04 -1.79147e+04 -1.17049e+05 3.12938e+04 -8.57552e+04 Temperature Pressure (bar) Constr. rmsd 3.21400e+02 -6.67548e+01 1.99140e-04 DD step 2032999 load imb.: force 50.0% Step Time Lambda 2033000 40660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32030e+03 1.03003e+04 4.38872e+01 3.77530e+00 -8.79981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74747e+04 -1.78519e+04 -1.17656e+05 3.12829e+04 -8.63735e+04 Temperature Pressure (bar) Constr. rmsd 3.21288e+02 -5.86040e+00 1.93066e-04 DD step 2033999 load imb.: force 43.9% Step Time Lambda 2034000 40680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12550e+03 1.04247e+04 4.03779e+01 4.17081e+00 -8.79327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75228e+04 -1.76539e+04 -1.17515e+05 3.12224e+04 -8.62923e+04 Temperature Pressure (bar) Constr. rmsd 3.20667e+02 4.95970e+01 1.91800e-04 DD step 2034999 load imb.: force 43.1% Step Time Lambda 2035000 40700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06849e+03 1.01034e+04 3.16007e+01 6.37184e+00 -8.75965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68472e+04 -1.76345e+04 -1.16868e+05 3.16991e+04 -8.51691e+04 Temperature Pressure (bar) Constr. rmsd 3.25563e+02 -9.35633e+01 1.96669e-04 DD step 2035999 load imb.: force 46.0% Step Time Lambda 2036000 40720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33892e+03 1.04745e+04 5.20931e+01 3.57249e+00 -8.70800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78453e+04 -1.79334e+04 -1.16990e+05 3.15762e+04 -8.54135e+04 Temperature Pressure (bar) Constr. rmsd 3.24301e+02 4.41439e+01 2.08453e-04 DD step 2036999 load imb.: force 44.1% Step Time Lambda 2037000 40740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92441e+03 1.03737e+04 2.08442e+01 8.61129e+00 -8.76825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74632e+04 -1.78071e+04 -1.17625e+05 3.10579e+04 -8.65674e+04 Temperature Pressure (bar) Constr. rmsd 3.18977e+02 2.77232e+01 1.89329e-04 DD step 2037999 load imb.: force 48.3% Step Time Lambda 2038000 40760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94113e+03 1.05004e+04 5.34870e+01 2.35986e+00 -8.70584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80259e+04 -1.80193e+04 -1.17606e+05 3.09654e+04 -8.66409e+04 Temperature Pressure (bar) Constr. rmsd 3.18028e+02 -7.41572e-01 1.87132e-04 DD step 2038999 load imb.: force 44.6% Step Time Lambda 2039000 40780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07982e+03 1.02533e+04 3.69942e+01 2.42263e+00 -8.82489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71870e+04 -1.76928e+04 -1.17756e+05 3.14190e+04 -8.63372e+04 Temperature Pressure (bar) Constr. rmsd 3.22686e+02 -6.39946e+00 1.94993e-04 DD step 2039999 load imb.: force 43.2% Step Time Lambda 2040000 40800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98356e+03 1.02302e+04 5.13602e+01 2.92428e+00 -8.74106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73882e+04 -1.79480e+04 -1.17479e+05 3.11892e+04 -8.62896e+04 Temperature Pressure (bar) Constr. rmsd 3.20326e+02 4.80206e+01 2.03058e-04 DD step 2040999 load imb.: force 45.2% Step Time Lambda 2041000 40820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23298e+03 1.03281e+04 4.21541e+01 5.10628e+00 -8.75794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77309e+04 -1.79395e+04 -1.17641e+05 3.12653e+04 -8.63761e+04 Temperature Pressure (bar) Constr. rmsd 3.21108e+02 -1.80921e+01 2.02139e-04 DD step 2041999 load imb.: force 43.2% Step Time Lambda 2042000 40840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91167e+03 1.02566e+04 3.61797e+01 2.63926e+00 -8.80885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72384e+04 -1.76086e+04 -1.17728e+05 3.11764e+04 -8.65520e+04 Temperature Pressure (bar) Constr. rmsd 3.20195e+02 7.36709e+00 1.97981e-04 DD step 2042999 load imb.: force 52.2% Step Time Lambda 2043000 40860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06053e+03 1.03600e+04 3.20760e+01 1.70773e+00 -8.76041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75292e+04 -1.78288e+04 -1.17508e+05 3.09015e+04 -8.66064e+04 Temperature Pressure (bar) Constr. rmsd 3.17371e+02 -6.31731e+01 1.88621e-04 DD step 2043999 load imb.: force 44.3% Step Time Lambda 2044000 40880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25633e+03 1.02896e+04 4.01780e+01 8.83759e+00 -8.72319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69429e+04 -1.77586e+04 -1.16338e+05 3.17549e+04 -8.45836e+04 Temperature Pressure (bar) Constr. rmsd 3.26136e+02 -5.33293e+01 1.89366e-04 DD step 2044999 load imb.: force 44.9% Step Time Lambda 2045000 40900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95082e+03 1.03197e+04 3.62543e+01 6.28352e+00 -8.74793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78239e+04 -1.77273e+04 -1.17717e+05 3.08826e+04 -8.68348e+04 Temperature Pressure (bar) Constr. rmsd 3.17177e+02 1.17336e+01 1.84290e-04 DD step 2045999 load imb.: force 44.9% Step Time Lambda 2046000 40920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20610e+03 1.02578e+04 2.14662e+01 4.22433e+00 -8.72989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80891e+04 -1.79932e+04 -1.17892e+05 3.15416e+04 -8.63501e+04 Temperature Pressure (bar) Constr. rmsd 3.23945e+02 8.34354e+00 2.05246e-04 DD step 2046999 load imb.: force 46.3% Step Time Lambda 2047000 40940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09454e+03 1.01797e+04 5.92919e+01 4.65355e+00 -8.71966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75906e+04 -1.76752e+04 -1.17124e+05 3.11858e+04 -8.59385e+04 Temperature Pressure (bar) Constr. rmsd 3.20291e+02 6.15340e+01 2.03004e-04 DD step 2047999 load imb.: force 45.3% Step Time Lambda 2048000 40960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.74393e+03 1.03971e+04 5.31709e+01 6.20960e+00 -8.71124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80047e+04 -1.77699e+04 -1.17687e+05 3.11521e+04 -8.65344e+04 Temperature Pressure (bar) Constr. rmsd 3.19945e+02 8.26772e+00 2.03379e-04 DD step 2048999 load imb.: force 51.3% Step Time Lambda 2049000 40980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11621e+03 1.02936e+04 4.56356e+01 6.33511e+00 -8.69888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72085e+04 -1.79172e+04 -1.16653e+05 3.06840e+04 -8.59687e+04 Temperature Pressure (bar) Constr. rmsd 3.15137e+02 -1.16422e+02 2.03868e-04 DD step 2049999 load imb.: force 48.7% Step Time Lambda 2050000 41000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18333e+03 1.03468e+04 6.70245e+01 1.92172e+00 -8.79544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76897e+04 -1.80391e+04 -1.18084e+05 3.16649e+04 -8.64192e+04 Temperature Pressure (bar) Constr. rmsd 3.25212e+02 1.34190e+02 2.05191e-04 DD step 2050999 load imb.: force 47.4% Step Time Lambda 2051000 41020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87267e+03 1.03096e+04 5.43046e+01 5.00984e+00 -8.74469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72123e+04 -1.76754e+04 -1.17093e+05 3.11965e+04 -8.58965e+04 Temperature Pressure (bar) Constr. rmsd 3.20401e+02 -2.00410e+01 2.05190e-04 DD step 2051999 load imb.: force 44.1% Step Time Lambda 2052000 41040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18579e+03 1.03241e+04 4.44438e+01 3.02116e+00 -8.73692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75774e+04 -1.77716e+04 -1.17161e+05 3.06913e+04 -8.64696e+04 Temperature Pressure (bar) Constr. rmsd 3.15212e+02 5.21871e-01 1.93135e-04 DD step 2052999 load imb.: force 42.8% Step Time Lambda 2053000 41060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31415e+03 1.02194e+04 3.14928e+01 4.46735e+00 -8.67780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77326e+04 -1.80635e+04 -1.17005e+05 3.09915e+04 -8.60131e+04 Temperature Pressure (bar) Constr. rmsd 3.18295e+02 5.27982e+01 2.04293e-04 DD step 2053999 load imb.: force 41.3% Step Time Lambda 2054000 41080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03711e+03 1.02451e+04 3.92055e+01 5.76065e+00 -8.74029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71699e+04 -1.77070e+04 -1.16953e+05 3.09052e+04 -8.60474e+04 Temperature Pressure (bar) Constr. rmsd 3.17409e+02 -6.71570e+01 1.89019e-04 DD step 2054999 load imb.: force 47.1% Step Time Lambda 2055000 41100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12162e+03 1.04654e+04 3.90980e+01 4.76740e+00 -8.76535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80169e+04 -1.79693e+04 -1.18009e+05 3.14136e+04 -8.65952e+04 Temperature Pressure (bar) Constr. rmsd 3.22630e+02 -1.42702e+01 1.91100e-04 DD step 2055999 load imb.: force 44.0% Step Time Lambda 2056000 41120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23286e+03 1.05553e+04 2.01302e+01 6.88621e+00 -8.78753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74755e+04 -1.78840e+04 -1.17420e+05 3.15105e+04 -8.59092e+04 Temperature Pressure (bar) Constr. rmsd 3.23626e+02 3.11723e+01 2.04911e-04 DD step 2056999 load imb.: force 44.3% Step Time Lambda 2057000 41140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22059e+03 1.03189e+04 3.57472e+01 3.08094e+00 -8.75051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78551e+04 -1.79429e+04 -1.17725e+05 3.13349e+04 -8.63899e+04 Temperature Pressure (bar) Constr. rmsd 3.21822e+02 -8.69829e+01 2.05209e-04 DD step 2057999 load imb.: force 43.7% Step Time Lambda 2058000 41160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26746e+03 1.01804e+04 2.68976e+01 8.71124e+00 -8.71303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75020e+04 -1.78205e+04 -1.16969e+05 3.13922e+04 -8.55771e+04 Temperature Pressure (bar) Constr. rmsd 3.22411e+02 8.28191e+01 2.09802e-04 DD step 2058999 load imb.: force 43.2% Step Time Lambda 2059000 41180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23272e+03 1.02310e+04 3.68090e+01 9.51898e+00 -8.73685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75862e+04 -1.79563e+04 -1.17401e+05 3.11858e+04 -8.62152e+04 Temperature Pressure (bar) Constr. rmsd 3.20291e+02 4.76902e+01 1.86369e-04 DD step 2059999 load imb.: force 45.1% Step Time Lambda 2060000 41200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08534e+03 1.00904e+04 3.77087e+01 3.62669e+00 -8.76826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72689e+04 -1.79018e+04 -1.17636e+05 3.08571e+04 -8.67791e+04 Temperature Pressure (bar) Constr. rmsd 3.16915e+02 8.79281e+01 1.90890e-04 DD step 2060999 load imb.: force 46.1% Step Time Lambda 2061000 41220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97833e+03 1.02753e+04 4.67578e+01 3.21585e+00 -8.72183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68293e+04 -1.77811e+04 -1.16525e+05 3.08164e+04 -8.57086e+04 Temperature Pressure (bar) Constr. rmsd 3.16497e+02 -3.36212e+01 2.03919e-04 DD step 2061999 load imb.: force 46.1% Step Time Lambda 2062000 41240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07252e+03 1.01856e+04 3.35041e+01 5.54744e+00 -8.73015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73115e+04 -1.77742e+04 -1.17090e+05 3.14501e+04 -8.56399e+04 Temperature Pressure (bar) Constr. rmsd 3.23005e+02 1.61940e+01 2.01111e-04 DD step 2062999 load imb.: force 43.6% Step Time Lambda 2063000 41260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90440e+03 1.03576e+04 4.51732e+01 9.40458e+00 -8.75889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72916e+04 -1.76394e+04 -1.17203e+05 3.11014e+04 -8.61019e+04 Temperature Pressure (bar) Constr. rmsd 3.19424e+02 1.12031e+02 1.88124e-04 DD step 2063999 load imb.: force 45.5% Step Time Lambda 2064000 41280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07883e+03 1.06095e+04 5.20360e+01 5.93987e+00 -8.80836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77677e+04 -1.79840e+04 -1.18089e+05 3.10929e+04 -8.69962e+04 Temperature Pressure (bar) Constr. rmsd 3.19337e+02 -2.03315e+01 1.90676e-04 DD step 2064999 load imb.: force 43.2% Step Time Lambda 2065000 41300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17646e+03 1.04215e+04 4.93141e+01 3.42382e+00 -8.78375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80959e+04 -1.80430e+04 -1.18326e+05 3.10409e+04 -8.72849e+04 Temperature Pressure (bar) Constr. rmsd 3.18803e+02 1.12381e+02 1.87622e-04 DD step 2065999 load imb.: force 44.8% Step Time Lambda 2066000 41320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06660e+03 1.03044e+04 3.35703e+01 5.95139e+00 -8.75663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76327e+04 -1.78435e+04 -1.17632e+05 3.15280e+04 -8.61040e+04 Temperature Pressure (bar) Constr. rmsd 3.23806e+02 7.96503e+00 2.06592e-04 DD step 2066999 load imb.: force 45.9% Step Time Lambda 2067000 41340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.49214e+03 1.02635e+04 3.65998e+01 8.44803e+00 -8.78388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.84574e+04 -1.79377e+04 -1.18433e+05 3.11817e+04 -8.72515e+04 Temperature Pressure (bar) Constr. rmsd 3.20249e+02 1.06178e+02 1.89201e-04 DD step 2067999 load imb.: force 43.8% Step Time Lambda 2068000 41360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92551e+03 1.03268e+04 3.28565e+01 3.16009e+00 -8.77922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75499e+04 -1.76883e+04 -1.17742e+05 3.11496e+04 -8.65924e+04 Temperature Pressure (bar) Constr. rmsd 3.19919e+02 5.83707e-01 1.95702e-04 DD step 2068999 load imb.: force 43.3% Step Time Lambda 2069000 41380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11055e+03 1.04346e+04 3.51830e+01 9.06073e+00 -8.72903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72235e+04 -1.78902e+04 -1.16815e+05 3.13706e+04 -8.54440e+04 Temperature Pressure (bar) Constr. rmsd 3.22189e+02 -8.23507e+01 2.01961e-04 DD step 2069999 load imb.: force 44.6% Step Time Lambda 2070000 41400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12384e+03 1.03194e+04 4.00976e+01 5.42181e+00 -8.79483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76362e+04 -1.79777e+04 -1.18073e+05 3.07647e+04 -8.73088e+04 Temperature Pressure (bar) Constr. rmsd 3.15966e+02 4.54428e+01 1.89178e-04 DD step 2070999 load imb.: force 43.3% Step Time Lambda 2071000 41420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16940e+03 1.03536e+04 3.82562e+01 4.79803e+00 -8.74956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78993e+04 -1.78299e+04 -1.17659e+05 3.10611e+04 -8.65976e+04 Temperature Pressure (bar) Constr. rmsd 3.19010e+02 3.67041e+01 1.95854e-04 DD step 2071999 load imb.: force 43.5% Step Time Lambda 2072000 41440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36226e+03 1.02755e+04 4.77478e+01 7.12668e+00 -8.71950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73001e+04 -1.79710e+04 -1.16773e+05 3.10686e+04 -8.57048e+04 Temperature Pressure (bar) Constr. rmsd 3.19088e+02 3.84245e+01 1.97525e-04 DD step 2072999 load imb.: force 42.5% Step Time Lambda 2073000 41460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06861e+03 1.04022e+04 3.61916e+01 3.19971e+00 -8.76614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79773e+04 -1.79979e+04 -1.18126e+05 3.13834e+04 -8.67430e+04 Temperature Pressure (bar) Constr. rmsd 3.22320e+02 -1.08802e+01 1.89576e-04 DD step 2073999 load imb.: force 48.7% Step Time Lambda 2074000 41480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10863e+03 1.03178e+04 3.31607e+01 3.45297e+00 -8.73767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75836e+04 -1.79039e+04 -1.17401e+05 3.15496e+04 -8.58516e+04 Temperature Pressure (bar) Constr. rmsd 3.24027e+02 -4.19088e-01 1.95744e-04 DD step 2074999 load imb.: force 50.2% Step Time Lambda 2075000 41500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02020e+03 1.02886e+04 3.50680e+01 4.29362e+00 -8.73207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76189e+04 -1.77310e+04 -1.17322e+05 3.11756e+04 -8.61468e+04 Temperature Pressure (bar) Constr. rmsd 3.20186e+02 4.37770e+01 2.07696e-04 DD step 2075999 load imb.: force 44.6% Step Time Lambda 2076000 41520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10493e+03 1.03831e+04 3.58461e+01 2.39373e+00 -8.69316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75285e+04 -1.79846e+04 -1.16918e+05 3.09495e+04 -8.59689e+04 Temperature Pressure (bar) Constr. rmsd 3.17865e+02 2.68757e+00 2.08378e-04 DD step 2076999 load imb.: force 44.9% Step Time Lambda 2077000 41540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22179e+03 1.02387e+04 4.19227e+01 1.61906e+00 -8.79276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72713e+04 -1.78418e+04 -1.17537e+05 3.10071e+04 -8.65296e+04 Temperature Pressure (bar) Constr. rmsd 3.18456e+02 -1.07088e+01 1.91437e-04 DD step 2077999 load imb.: force 40.0% Step Time Lambda 2078000 41560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19221e+03 1.04531e+04 3.64507e+01 8.25864e+00 -8.71199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74195e+04 -1.78571e+04 -1.16707e+05 3.08674e+04 -8.58392e+04 Temperature Pressure (bar) Constr. rmsd 3.17021e+02 -5.92312e+01 1.83373e-04 DD step 2078999 load imb.: force 41.5% Step Time Lambda 2079000 41580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01007e+03 1.02922e+04 4.28548e+01 5.79408e+00 -8.71174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69500e+04 -1.77327e+04 -1.16449e+05 3.11636e+04 -8.52855e+04 Temperature Pressure (bar) Constr. rmsd 3.20063e+02 -3.95689e+01 1.87107e-04 DD step 2079999 load imb.: force 47.7% Step Time Lambda 2080000 41600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11472e+03 1.03157e+04 2.91790e+01 3.05212e+00 -8.69059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75179e+04 -1.79829e+04 -1.16944e+05 3.05532e+04 -8.63909e+04 Temperature Pressure (bar) Constr. rmsd 3.13794e+02 -8.47143e+00 1.99784e-04 DD step 2080999 load imb.: force 44.0% Step Time Lambda 2081000 41620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03376e+03 1.04682e+04 3.71600e+01 5.62207e+00 -8.73498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75228e+04 -1.78310e+04 -1.17159e+05 3.08803e+04 -8.62785e+04 Temperature Pressure (bar) Constr. rmsd 3.17154e+02 -1.03863e+01 1.90601e-04 DD step 2081999 load imb.: force 43.2% Step Time Lambda 2082000 41640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21827e+03 1.01445e+04 3.22915e+01 3.20175e+00 -8.75226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77440e+04 -1.77235e+04 -1.17592e+05 3.13541e+04 -8.62378e+04 Temperature Pressure (bar) Constr. rmsd 3.22020e+02 2.60977e+01 1.94722e-04 DD step 2082999 load imb.: force 48.0% Step Time Lambda 2083000 41660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98043e+03 1.02254e+04 3.59130e+01 1.75273e+00 -8.70727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72628e+04 -1.78290e+04 -1.16921e+05 3.12029e+04 -8.57182e+04 Temperature Pressure (bar) Constr. rmsd 3.20467e+02 -3.92290e+01 2.05178e-04 DD step 2083999 load imb.: force 44.9% Step Time Lambda 2084000 41680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33743e+03 1.01940e+04 4.04080e+01 3.63805e+00 -8.68584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72961e+04 -1.78404e+04 -1.16419e+05 3.17052e+04 -8.47143e+04 Temperature Pressure (bar) Constr. rmsd 3.25625e+02 9.54453e+01 1.96580e-04 DD step 2084999 load imb.: force 42.9% Step Time Lambda 2085000 41700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03189e+03 1.02043e+04 3.62083e+01 2.90640e+00 -8.73552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71038e+04 -1.76396e+04 -1.16823e+05 3.12456e+04 -8.55777e+04 Temperature Pressure (bar) Constr. rmsd 3.20905e+02 -2.68272e+01 1.94401e-04 DD step 2085999 load imb.: force 44.9% Step Time Lambda 2086000 41720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85506e+03 1.01569e+04 3.83178e+01 5.05327e+00 -8.74992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74681e+04 -1.77735e+04 -1.17685e+05 3.11334e+04 -8.65521e+04 Temperature Pressure (bar) Constr. rmsd 3.19752e+02 1.85838e+01 1.90247e-04 DD step 2086999 load imb.: force 46.4% Step Time Lambda 2087000 41740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01510e+03 1.02346e+04 3.97485e+01 1.89432e+00 -8.72246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68888e+04 -1.77966e+04 -1.16619e+05 3.11192e+04 -8.54994e+04 Temperature Pressure (bar) Constr. rmsd 3.19607e+02 1.18444e+01 2.07619e-04 DD step 2087999 load imb.: force 46.1% Step Time Lambda 2088000 41760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19523e+03 1.03071e+04 2.97152e+01 1.00519e+01 -8.70321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72392e+04 -1.77564e+04 -1.16486e+05 3.12766e+04 -8.52090e+04 Temperature Pressure (bar) Constr. rmsd 3.21224e+02 2.80461e+00 1.94747e-04 DD step 2088999 load imb.: force 45.5% Step Time Lambda 2089000 41780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22042e+03 1.03401e+04 3.18971e+01 1.30049e+01 -8.69144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76496e+04 -1.79137e+04 -1.16872e+05 3.13265e+04 -8.55458e+04 Temperature Pressure (bar) Constr. rmsd 3.21736e+02 -7.20861e+00 2.01635e-04 DD step 2089999 load imb.: force 42.2% Step Time Lambda 2090000 41800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31595e+03 1.02938e+04 2.28133e+01 6.28936e+00 -8.75401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71798e+04 -1.79351e+04 -1.17016e+05 3.09609e+04 -8.60553e+04 Temperature Pressure (bar) Constr. rmsd 3.17981e+02 -5.75484e+01 2.00020e-04 DD step 2090999 load imb.: force 46.7% Step Time Lambda 2091000 41820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29968e+03 1.04752e+04 3.09055e+01 6.31884e+00 -8.70616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79012e+04 -1.80258e+04 -1.17177e+05 3.09737e+04 -8.62028e+04 Temperature Pressure (bar) Constr. rmsd 3.18113e+02 9.64334e+01 2.05472e-04 DD step 2091999 load imb.: force 43.2% Step Time Lambda 2092000 41840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96279e+03 1.03258e+04 3.12223e+01 8.53080e+00 -8.79437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75459e+04 -1.79474e+04 -1.18109e+05 3.09264e+04 -8.71822e+04 Temperature Pressure (bar) Constr. rmsd 3.17627e+02 6.87025e+00 1.88915e-04 DD step 2092999 load imb.: force 48.0% Step Time Lambda 2093000 41860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94302e+03 1.03525e+04 2.62665e+01 4.44472e+00 -8.71645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73924e+04 -1.77176e+04 -1.16948e+05 3.09391e+04 -8.60092e+04 Temperature Pressure (bar) Constr. rmsd 3.17758e+02 1.57694e+01 1.95743e-04 DD step 2093999 load imb.: force 47.0% Step Time Lambda 2094000 41880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26347e+03 1.03373e+04 3.80117e+01 3.62538e+00 -8.80076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74821e+04 -1.78117e+04 -1.17659e+05 3.10278e+04 -8.66312e+04 Temperature Pressure (bar) Constr. rmsd 3.18668e+02 -4.11369e+01 1.90187e-04 DD step 2094999 load imb.: force 47.9% Step Time Lambda 2095000 41900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08383e+03 1.02018e+04 4.81281e+01 4.42443e+00 -8.75457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76858e+04 -1.77092e+04 -1.17602e+05 3.13945e+04 -8.62080e+04 Temperature Pressure (bar) Constr. rmsd 3.22434e+02 1.95945e+01 2.10990e-04 DD step 2095999 load imb.: force 44.5% Step Time Lambda 2096000 41920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44794e+03 1.02367e+04 2.60606e+01 2.03452e+00 -8.80606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72267e+04 -1.80104e+04 -1.17585e+05 3.15116e+04 -8.60733e+04 Temperature Pressure (bar) Constr. rmsd 3.23637e+02 5.90848e+00 1.94980e-04 DD step 2096999 load imb.: force 43.5% Step Time Lambda 2097000 41940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00001e+03 1.02850e+04 4.81149e+01 4.62888e+00 -8.80089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72324e+04 -1.78491e+04 -1.17753e+05 3.10844e+04 -8.66682e+04 Temperature Pressure (bar) Constr. rmsd 3.19249e+02 -1.34840e+01 1.85359e-04 DD step 2097999 load imb.: force 47.0% Step Time Lambda 2098000 41960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00247e+03 1.02127e+04 3.45267e+01 6.43948e+00 -8.73381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72727e+04 -1.78803e+04 -1.17235e+05 3.05798e+04 -8.66551e+04 Temperature Pressure (bar) Constr. rmsd 3.14067e+02 1.41389e+01 1.88293e-04 DD step 2098999 load imb.: force 44.7% Step Time Lambda 2099000 41980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13413e+03 1.00553e+04 3.55210e+01 5.84398e+00 -8.79394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72981e+04 -1.76465e+04 -1.17653e+05 3.10968e+04 -8.65565e+04 Temperature Pressure (bar) Constr. rmsd 3.19376e+02 3.91582e+01 1.94618e-04 DD step 2099999 load imb.: force 42.7% Step Time Lambda 2100000 42000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.78987e+03 1.03891e+04 5.14309e+01 6.30635e+00 -8.70897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75409e+04 -1.76061e+04 -1.17000e+05 3.11872e+04 -8.58128e+04 Temperature Pressure (bar) Constr. rmsd 3.20305e+02 6.63323e+01 1.90948e-04 DD step 2100999 load imb.: force 44.0% Step Time Lambda 2101000 42020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00339e+03 1.01593e+04 2.04487e+01 4.53914e+00 -8.75804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76937e+04 -1.76558e+04 -1.17742e+05 3.16161e+04 -8.61262e+04 Temperature Pressure (bar) Constr. rmsd 3.24710e+02 3.05202e+01 1.87960e-04 DD step 2101999 load imb.: force 43.3% Step Time Lambda 2102000 42040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16912e+03 1.02842e+04 4.54457e+01 1.48655e+01 -8.78133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78078e+04 -1.78163e+04 -1.17924e+05 3.08273e+04 -8.70963e+04 Temperature Pressure (bar) Constr. rmsd 3.16609e+02 3.15461e+01 1.87320e-04 DD step 2102999 load imb.: force 46.3% Step Time Lambda 2103000 42060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08240e+03 1.05007e+04 2.78241e+01 3.59519e+00 -8.77240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78318e+04 -1.78853e+04 -1.17827e+05 3.14396e+04 -8.63870e+04 Temperature Pressure (bar) Constr. rmsd 3.22898e+02 -1.94228e+01 1.99057e-04 DD step 2103999 load imb.: force 45.5% Step Time Lambda 2104000 42080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07893e+03 1.03662e+04 5.01174e+01 1.26748e+00 -8.75643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76872e+04 -1.78958e+04 -1.17651e+05 3.12300e+04 -8.64207e+04 Temperature Pressure (bar) Constr. rmsd 3.20745e+02 5.10295e+01 1.90869e-04 DD step 2104999 load imb.: force 45.1% Step Time Lambda 2105000 42100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95460e+03 1.03319e+04 2.92921e+01 4.82451e+00 -8.74355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79227e+04 -1.78303e+04 -1.17868e+05 3.10098e+04 -8.68581e+04 Temperature Pressure (bar) Constr. rmsd 3.18483e+02 4.26431e+01 1.86442e-04 DD step 2105999 load imb.: force 42.1% Step Time Lambda 2106000 42120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27808e+03 1.04887e+04 3.51930e+01 6.32873e+00 -8.74980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76943e+04 -1.78498e+04 -1.17234e+05 3.10218e+04 -8.62120e+04 Temperature Pressure (bar) Constr. rmsd 3.18607e+02 -9.52862e+01 1.93134e-04 DD step 2106999 load imb.: force 43.2% Step Time Lambda 2107000 42140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01199e+03 1.04502e+04 3.85931e+01 6.41493e+00 -8.72825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77839e+04 -1.78376e+04 -1.17397e+05 3.10831e+04 -8.63138e+04 Temperature Pressure (bar) Constr. rmsd 3.19236e+02 -8.77452e+01 1.91076e-04 DD step 2107999 load imb.: force 44.3% Step Time Lambda 2108000 42160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81284e+03 1.04049e+04 2.26307e+01 4.35570e+00 -8.68351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78761e+04 -1.79333e+04 -1.17400e+05 3.10382e+04 -8.63615e+04 Temperature Pressure (bar) Constr. rmsd 3.18776e+02 8.83459e+01 1.96304e-04 DD step 2108999 load imb.: force 42.8% Step Time Lambda 2109000 42180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95664e+03 1.02150e+04 3.69358e+01 4.01057e+00 -8.78251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77463e+04 -1.78424e+04 -1.18201e+05 3.14383e+04 -8.67630e+04 Temperature Pressure (bar) Constr. rmsd 3.22884e+02 -7.69912e+00 1.96456e-04 DD step 2109999 load imb.: force 44.2% Step Time Lambda 2110000 42200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87477e+03 1.02753e+04 4.34892e+01 7.54433e+00 -8.76286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74409e+04 -1.76776e+04 -1.17546e+05 3.12638e+04 -8.62823e+04 Temperature Pressure (bar) Constr. rmsd 3.21092e+02 1.78673e+01 1.97621e-04 DD step 2110999 load imb.: force 47.0% Step Time Lambda 2111000 42220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28932e+03 1.02626e+04 2.52984e+01 8.62866e+00 -8.73116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75676e+04 -1.78132e+04 -1.17106e+05 3.12094e+04 -8.58971e+04 Temperature Pressure (bar) Constr. rmsd 3.20533e+02 4.25793e+01 1.81864e-04 DD step 2111999 load imb.: force 49.0% Step Time Lambda 2112000 42240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24063e+03 1.05906e+04 4.37407e+01 1.49056e+00 -8.71311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73473e+04 -1.81164e+04 -1.16718e+05 3.12454e+04 -8.54730e+04 Temperature Pressure (bar) Constr. rmsd 3.20903e+02 -3.43240e+00 1.97197e-04 DD step 2112999 load imb.: force 43.2% Step Time Lambda 2113000 42260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08232e+03 1.02891e+04 2.91900e+01 6.07731e+00 -8.74321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72564e+04 -1.77285e+04 -1.17010e+05 3.11518e+04 -8.58587e+04 Temperature Pressure (bar) Constr. rmsd 3.19941e+02 2.42851e+01 1.88418e-04 DD step 2113999 load imb.: force 45.7% Step Time Lambda 2114000 42280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36070e+03 1.06429e+04 3.46572e+01 6.78143e+00 -8.71939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77251e+04 -1.78676e+04 -1.16742e+05 3.13251e+04 -8.54164e+04 Temperature Pressure (bar) Constr. rmsd 3.21722e+02 8.26671e+01 1.93830e-04 DD step 2114999 load imb.: force 45.0% Step Time Lambda 2115000 42300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21474e+03 1.05005e+04 3.73988e+01 6.06093e+00 -8.75524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74994e+04 -1.79671e+04 -1.17260e+05 3.12781e+04 -8.59821e+04 Temperature Pressure (bar) Constr. rmsd 3.21239e+02 2.76942e+01 1.91229e-04 DD step 2115999 load imb.: force 42.8% Step Time Lambda 2116000 42320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21998e+03 1.00959e+04 2.84158e+01 5.22073e+00 -8.72341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76211e+04 -1.77866e+04 -1.17292e+05 3.15798e+04 -8.57125e+04 Temperature Pressure (bar) Constr. rmsd 3.24338e+02 -3.50072e+01 1.83886e-04 DD step 2116999 load imb.: force 47.6% Step Time Lambda 2117000 42340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03440e+03 1.01395e+04 2.05613e+01 3.44920e+00 -8.77712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70966e+04 -1.78590e+04 -1.17529e+05 3.10099e+04 -8.65190e+04 Temperature Pressure (bar) Constr. rmsd 3.18485e+02 -3.49790e+01 1.93584e-04 DD step 2117999 load imb.: force 45.7% Step Time Lambda 2118000 42360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99942e+03 1.01267e+04 2.33905e+01 3.79668e+00 -8.68479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69069e+04 -1.74922e+04 -1.16094e+05 3.12497e+04 -8.48440e+04 Temperature Pressure (bar) Constr. rmsd 3.20948e+02 7.01109e+01 1.99482e-04 DD step 2118999 load imb.: force 46.7% Step Time Lambda 2119000 42380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95268e+03 1.04754e+04 3.56352e+01 4.93764e+00 -8.72417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79958e+04 -1.78636e+04 -1.17633e+05 3.12329e+04 -8.63996e+04 Temperature Pressure (bar) Constr. rmsd 3.20775e+02 9.61802e+01 2.05075e-04 DD step 2119999 load imb.: force 47.6% Step Time Lambda 2120000 42400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12887e+03 1.04610e+04 2.38632e+01 6.44783e+00 -8.79255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72343e+04 -1.80461e+04 -1.17586e+05 3.12486e+04 -8.63371e+04 Temperature Pressure (bar) Constr. rmsd 3.20936e+02 -1.24149e+02 2.03142e-04 DD step 2120999 load imb.: force 44.7% Step Time Lambda 2121000 42420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36626e+03 1.03072e+04 5.39132e+01 7.98345e+00 -8.73022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75243e+04 -1.79054e+04 -1.16996e+05 3.09577e+04 -8.60387e+04 Temperature Pressure (bar) Constr. rmsd 3.17948e+02 7.04471e+01 1.92654e-04 DD step 2121999 load imb.: force 44.7% Step Time Lambda 2122000 42440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91203e+03 1.01445e+04 2.83648e+01 8.82448e+00 -8.71118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68275e+04 -1.76433e+04 -1.16489e+05 3.14452e+04 -8.50437e+04 Temperature Pressure (bar) Constr. rmsd 3.22955e+02 2.59716e-01 2.06491e-04 DD step 2122999 load imb.: force 44.4% Step Time Lambda 2123000 42460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92871e+03 1.03657e+04 3.97501e+01 2.51124e+00 -8.72990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72453e+04 -1.77607e+04 -1.16968e+05 3.16633e+04 -8.53050e+04 Temperature Pressure (bar) Constr. rmsd 3.25195e+02 -1.25261e+02 2.02904e-04 Writing checkpoint, step 2123105 at Tue Dec 2 15:07:06 2014 DD step 2123999 load imb.: force 43.2% Step Time Lambda 2124000 42480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09917e+03 1.01653e+04 4.27807e+01 8.92861e+00 -8.74734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68773e+04 -1.77129e+04 -1.16747e+05 3.16996e+04 -8.50479e+04 Temperature Pressure (bar) Constr. rmsd 3.25568e+02 2.88291e+00 1.77954e-04 DD step 2124999 load imb.: force 47.7% Step Time Lambda 2125000 42500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16027e+03 1.04057e+04 1.91272e+01 9.90939e+00 -8.73670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73672e+04 -1.79313e+04 -1.17071e+05 3.15640e+04 -8.55065e+04 Temperature Pressure (bar) Constr. rmsd 3.24176e+02 -8.70339e+00 2.05626e-04 DD step 2125999 load imb.: force 43.8% Step Time Lambda 2126000 42520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17009e+03 1.03159e+04 4.03648e+01 8.45945e+00 -8.71466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77345e+04 -1.78370e+04 -1.17183e+05 3.12261e+04 -8.59573e+04 Temperature Pressure (bar) Constr. rmsd 3.20705e+02 5.91794e+00 1.92092e-04 DD step 2126999 load imb.: force 50.5% Step Time Lambda 2127000 42540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88148e+03 1.02217e+04 2.17726e+01 3.87310e+00 -8.71824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74601e+04 -1.77080e+04 -1.17222e+05 3.11628e+04 -8.60590e+04 Temperature Pressure (bar) Constr. rmsd 3.20054e+02 3.39772e+01 1.92745e-04 DD step 2127999 load imb.: force 47.0% Step Time Lambda 2128000 42560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16315e+03 1.03188e+04 5.48896e+01 1.83904e+00 -8.69732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73526e+04 -1.76672e+04 -1.16454e+05 3.13445e+04 -8.51098e+04 Temperature Pressure (bar) Constr. rmsd 3.21921e+02 -4.10713e+01 2.01710e-04 DD step 2128999 load imb.: force 46.4% Step Time Lambda 2129000 42580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14785e+03 1.02612e+04 4.06045e+01 1.17997e+01 -8.72909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79343e+04 -1.78836e+04 -1.17647e+05 3.11171e+04 -8.65303e+04 Temperature Pressure (bar) Constr. rmsd 3.19586e+02 4.16945e+01 1.91643e-04 DD step 2129999 load imb.: force 42.9% Step Time Lambda 2130000 42600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17504e+03 1.03188e+04 2.44310e+01 9.85082e+00 -8.72368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81960e+04 -1.78878e+04 -1.17792e+05 3.14540e+04 -8.63384e+04 Temperature Pressure (bar) Constr. rmsd 3.23046e+02 2.50101e+01 2.04546e-04 DD step 2130999 load imb.: force 45.8% Step Time Lambda 2131000 42620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.71480e+03 1.02473e+04 3.77945e+01 2.40823e+00 -8.70579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73614e+04 -1.78292e+04 -1.17246e+05 3.10179e+04 -8.62284e+04 Temperature Pressure (bar) Constr. rmsd 3.18566e+02 7.11598e+01 1.76861e-04 DD step 2131999 load imb.: force 43.0% Step Time Lambda 2132000 42640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01609e+03 1.03451e+04 3.66764e+01 8.01987e+00 -8.73488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80136e+04 -1.79696e+04 -1.17926e+05 3.11950e+04 -8.67310e+04 Temperature Pressure (bar) Constr. rmsd 3.20386e+02 6.93040e+01 1.95496e-04 DD step 2132999 load imb.: force 48.0% Step Time Lambda 2133000 42660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20623e+03 1.03744e+04 4.76327e+01 4.09974e+00 -8.71820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76599e+04 -1.79424e+04 -1.17152e+05 3.09520e+04 -8.62000e+04 Temperature Pressure (bar) Constr. rmsd 3.17890e+02 8.11237e+01 2.14532e-04 DD step 2133999 load imb.: force 41.4% Step Time Lambda 2134000 42680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07564e+03 1.03007e+04 3.08427e+01 3.37363e+00 -8.76007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74005e+04 -1.79761e+04 -1.17567e+05 3.10805e+04 -8.64863e+04 Temperature Pressure (bar) Constr. rmsd 3.19210e+02 1.72917e+01 1.96375e-04 DD step 2134999 load imb.: force 43.8% Step Time Lambda 2135000 42700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23937e+03 1.02909e+04 4.47885e+01 7.73355e+00 -8.73384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73154e+04 -1.78326e+04 -1.16904e+05 3.11911e+04 -8.57125e+04 Temperature Pressure (bar) Constr. rmsd 3.20346e+02 6.20772e+01 1.97194e-04 DD step 2135999 load imb.: force 45.2% Step Time Lambda 2136000 42720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91868e+03 1.03897e+04 3.18004e+01 3.34650e+00 -8.71918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78198e+04 -1.78294e+04 -1.17498e+05 3.10793e+04 -8.64183e+04 Temperature Pressure (bar) Constr. rmsd 3.19197e+02 9.62241e+01 2.04394e-04 DD step 2136999 load imb.: force 48.0% Step Time Lambda 2137000 42740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11596e+03 1.02262e+04 3.84916e+01 4.86371e+00 -8.72893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72485e+04 -1.77567e+04 -1.16909e+05 3.14934e+04 -8.54156e+04 Temperature Pressure (bar) Constr. rmsd 3.23450e+02 1.43754e+02 1.93813e-04 DD step 2137999 load imb.: force 44.2% Step Time Lambda 2138000 42760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03525e+03 1.04067e+04 3.28108e+01 9.64554e+00 -8.72171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81644e+04 -1.78218e+04 -1.17719e+05 3.17160e+04 -8.60029e+04 Temperature Pressure (bar) Constr. rmsd 3.25737e+02 1.05100e+02 2.00396e-04 DD step 2138999 load imb.: force 44.2% Step Time Lambda 2139000 42780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03803e+03 1.03120e+04 4.93391e+01 2.66202e+00 -8.77236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76092e+04 -1.78247e+04 -1.17756e+05 3.08674e+04 -8.68882e+04 Temperature Pressure (bar) Constr. rmsd 3.17021e+02 -7.01657e+01 1.86457e-04 DD step 2139999 load imb.: force 44.7% Step Time Lambda 2140000 42800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92464e+03 1.03630e+04 2.67546e+01 7.92125e-01 -8.70265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73604e+04 -1.78200e+04 -1.16892e+05 3.11814e+04 -8.57104e+04 Temperature Pressure (bar) Constr. rmsd 3.20246e+02 -2.28836e+01 1.95160e-04 DD step 2140999 load imb.: force 46.8% Step Time Lambda 2141000 42820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31044e+03 1.03202e+04 3.93921e+01 3.79545e+00 -8.76088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78146e+04 -1.80710e+04 -1.17820e+05 3.15803e+04 -8.62402e+04 Temperature Pressure (bar) Constr. rmsd 3.24343e+02 3.65334e+01 2.02648e-04 DD step 2141999 load imb.: force 45.0% Step Time Lambda 2142000 42840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09240e+03 1.04353e+04 4.37832e+01 1.14353e+01 -8.77724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76048e+04 -1.78976e+04 -1.17692e+05 3.11665e+04 -8.65254e+04 Temperature Pressure (bar) Constr. rmsd 3.20093e+02 1.21480e+01 1.93139e-04 DD step 2142999 load imb.: force 46.1% Step Time Lambda 2143000 42860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04391e+03 1.02900e+04 4.65755e+01 1.53881e+00 -8.72283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76211e+04 -1.77640e+04 -1.17231e+05 3.12789e+04 -8.59524e+04 Temperature Pressure (bar) Constr. rmsd 3.21248e+02 6.55143e+01 2.02419e-04 DD step 2143999 load imb.: force 46.5% Step Time Lambda 2144000 42880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02674e+03 1.04151e+04 4.88884e+01 1.76945e+00 -8.69874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73006e+04 -1.78093e+04 -1.16605e+05 3.13859e+04 -8.52189e+04 Temperature Pressure (bar) Constr. rmsd 3.22346e+02 -4.96659e+01 1.91838e-04 DD step 2144999 load imb.: force 43.7% Step Time Lambda 2145000 42900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87821e+03 1.05408e+04 5.03459e+01 8.22057e+00 -8.70643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76798e+04 -1.77840e+04 -1.17051e+05 3.10488e+04 -8.60018e+04 Temperature Pressure (bar) Constr. rmsd 3.18884e+02 4.22735e+00 1.82461e-04 DD step 2145999 load imb.: force 45.5% Step Time Lambda 2146000 42920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00311e+03 1.05170e+04 3.72782e+01 5.97562e+00 -8.71101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78325e+04 -1.78811e+04 -1.17260e+05 3.12012e+04 -8.60591e+04 Temperature Pressure (bar) Constr. rmsd 3.20450e+02 3.58376e+01 2.07775e-04 DD step 2146999 load imb.: force 43.3% Step Time Lambda 2147000 42940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07949e+03 1.03511e+04 4.40265e+01 1.74721e+00 -8.80619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78513e+04 -1.78350e+04 -1.18272e+05 3.04520e+04 -8.78198e+04 Temperature Pressure (bar) Constr. rmsd 3.12755e+02 2.00800e+01 1.89364e-04 DD step 2147999 load imb.: force 48.9% Step Time Lambda 2148000 42960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11400e+03 1.02742e+04 2.99763e+01 5.21116e+00 -8.74574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74658e+04 -1.76881e+04 -1.17188e+05 3.10391e+04 -8.61487e+04 Temperature Pressure (bar) Constr. rmsd 3.18784e+02 -4.53105e+01 1.84665e-04 DD step 2148999 load imb.: force 46.0% Step Time Lambda 2149000 42980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94966e+03 1.02575e+04 5.08007e+01 7.88881e+00 -8.76415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73823e+04 -1.76309e+04 -1.17389e+05 3.14884e+04 -8.59005e+04 Temperature Pressure (bar) Constr. rmsd 3.23399e+02 2.63209e+01 2.02661e-04 DD step 2149999 load imb.: force 43.9% Step Time Lambda 2150000 43000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85079e+03 1.01413e+04 3.94882e+01 6.45164e+00 -8.72473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69848e+04 -1.76596e+04 -1.16854e+05 3.07478e+04 -8.61059e+04 Temperature Pressure (bar) Constr. rmsd 3.15792e+02 -3.28835e+01 1.88547e-04 DD step 2150999 load imb.: force 43.7% Step Time Lambda 2151000 43020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15697e+03 1.02839e+04 3.40937e+01 6.59429e+00 -8.78183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73308e+04 -1.80344e+04 -1.17702e+05 3.12425e+04 -8.64595e+04 Temperature Pressure (bar) Constr. rmsd 3.20873e+02 -7.42762e+01 1.85606e-04 DD step 2151999 load imb.: force 43.0% Step Time Lambda 2152000 43040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36260e+03 1.04130e+04 3.71936e+01 2.78404e+00 -8.74717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78515e+04 -1.78075e+04 -1.17315e+05 3.14067e+04 -8.59084e+04 Temperature Pressure (bar) Constr. rmsd 3.22560e+02 6.62034e+01 1.92534e-04 DD step 2152999 load imb.: force 43.7% Step Time Lambda 2153000 43060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12441e+03 1.04770e+04 3.62093e+01 5.86524e+00 -8.70465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81377e+04 -1.80205e+04 -1.17561e+05 3.14139e+04 -8.61474e+04 Temperature Pressure (bar) Constr. rmsd 3.22634e+02 -1.26207e+02 1.96216e-04 DD step 2153999 load imb.: force 43.8% Step Time Lambda 2154000 43080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.74694e+03 1.01942e+04 3.17052e+01 7.38929e+00 -8.70053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73107e+04 -1.76927e+04 -1.17029e+05 3.08395e+04 -8.61890e+04 Temperature Pressure (bar) Constr. rmsd 3.16735e+02 1.48488e+01 1.87614e-04 DD step 2154999 load imb.: force 46.3% Step Time Lambda 2155000 43100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32442e+03 1.03110e+04 3.99497e+01 3.47119e+00 -8.78021e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72674e+04 -1.78842e+04 -1.17275e+05 3.12168e+04 -8.60580e+04 Temperature Pressure (bar) Constr. rmsd 3.20609e+02 5.69130e+01 2.04381e-04 DD step 2155999 load imb.: force 44.6% Step Time Lambda 2156000 43120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89151e+03 1.03714e+04 3.60429e+01 6.10663e+00 -8.76280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78254e+04 -1.78207e+04 -1.17969e+05 3.14526e+04 -8.65164e+04 Temperature Pressure (bar) Constr. rmsd 3.23031e+02 1.94927e+01 2.00078e-04 DD step 2156999 load imb.: force 45.8% Step Time Lambda 2157000 43140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05078e+03 1.02086e+04 2.01339e+01 4.27589e+00 -8.78666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73583e+04 -1.78903e+04 -1.17831e+05 3.14105e+04 -8.64208e+04 Temperature Pressure (bar) Constr. rmsd 3.22599e+02 -8.10366e+00 1.89603e-04 DD step 2157999 load imb.: force 44.7% Step Time Lambda 2158000 43160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05354e+03 9.94855e+03 2.22314e+01 2.72085e+00 -8.73837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70033e+04 -1.75991e+04 -1.16959e+05 3.09173e+04 -8.60418e+04 Temperature Pressure (bar) Constr. rmsd 3.17533e+02 -3.23951e+00 1.78801e-04 DD step 2158999 load imb.: force 45.2% Step Time Lambda 2159000 43180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28073e+03 1.03673e+04 2.36106e+01 2.99458e+00 -8.78213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67581e+04 -1.77503e+04 -1.16655e+05 3.08275e+04 -8.58275e+04 Temperature Pressure (bar) Constr. rmsd 3.16611e+02 1.54113e+01 1.93390e-04 DD step 2159999 load imb.: force 47.8% Step Time Lambda 2160000 43200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02005e+03 1.04713e+04 3.42422e+01 6.12548e+00 -8.73512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78534e+04 -1.79175e+04 -1.17590e+05 3.09650e+04 -8.66254e+04 Temperature Pressure (bar) Constr. rmsd 3.18023e+02 6.30390e+01 1.97598e-04 DD step 2160999 load imb.: force 43.3% Step Time Lambda 2161000 43220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35353e+03 1.01271e+04 2.47855e+01 7.32144e+00 -8.73441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75013e+04 -1.77918e+04 -1.17125e+05 3.15303e+04 -8.55943e+04 Temperature Pressure (bar) Constr. rmsd 3.23829e+02 5.56088e+01 2.03397e-04 DD step 2161999 load imb.: force 43.0% Step Time Lambda 2162000 43240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97142e+03 1.03482e+04 3.59333e+01 5.70342e+00 -8.76589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73218e+04 -1.77709e+04 -1.17390e+05 3.05422e+04 -8.68481e+04 Temperature Pressure (bar) Constr. rmsd 3.13681e+02 4.41529e+01 2.03993e-04 DD step 2162999 load imb.: force 43.2% Step Time Lambda 2163000 43260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19814e+03 1.04788e+04 2.87261e+01 1.59242e+00 -8.71420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73201e+04 -1.77953e+04 -1.16550e+05 3.13311e+04 -8.52191e+04 Temperature Pressure (bar) Constr. rmsd 3.21783e+02 -5.92523e+01 1.94654e-04 DD step 2163999 load imb.: force 44.0% Step Time Lambda 2164000 43280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12493e+03 1.03798e+04 4.54649e+01 6.39399e+00 -8.73935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76441e+04 -1.78818e+04 -1.17363e+05 3.05617e+04 -8.68011e+04 Temperature Pressure (bar) Constr. rmsd 3.13882e+02 8.33907e+00 1.96937e-04 DD step 2164999 load imb.: force 46.9% Step Time Lambda 2165000 43300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23481e+03 1.06452e+04 3.41212e+01 4.70278e+00 -8.65935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82281e+04 -1.80127e+04 -1.16915e+05 3.08360e+04 -8.60794e+04 Temperature Pressure (bar) Constr. rmsd 3.16699e+02 3.36055e+01 1.95179e-04 DD step 2165999 load imb.: force 43.0% Step Time Lambda 2166000 43320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00128e+03 1.02853e+04 3.94999e+01 6.97554e+00 -8.72493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81378e+04 -1.78834e+04 -1.17937e+05 3.13055e+04 -8.66320e+04 Temperature Pressure (bar) Constr. rmsd 3.21521e+02 -1.26048e+01 1.99185e-04 DD step 2166999 load imb.: force 44.7% Step Time Lambda 2167000 43340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11466e+03 1.05187e+04 4.09260e+01 1.72771e+00 -8.76918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79195e+04 -1.78720e+04 -1.17807e+05 3.14215e+04 -8.63857e+04 Temperature Pressure (bar) Constr. rmsd 3.22712e+02 8.02983e+01 2.03153e-04 DD step 2167999 load imb.: force 43.5% Step Time Lambda 2168000 43360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07149e+03 1.04839e+04 4.68600e+01 4.86921e+00 -8.72485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79242e+04 -1.78522e+04 -1.17418e+05 3.07843e+04 -8.66335e+04 Temperature Pressure (bar) Constr. rmsd 3.16168e+02 4.76180e+01 2.04461e-04 DD step 2168999 load imb.: force 45.1% Step Time Lambda 2169000 43380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02634e+03 1.06233e+04 3.84049e+01 6.77462e+00 -8.73650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78971e+04 -1.79331e+04 -1.17500e+05 3.18306e+04 -8.56698e+04 Temperature Pressure (bar) Constr. rmsd 3.26913e+02 -1.04423e+02 2.29828e-04 DD step 2169999 load imb.: force 46.1% Step Time Lambda 2170000 43400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10391e+03 1.02074e+04 2.61575e+01 5.88180e+00 -8.82644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74455e+04 -1.77918e+04 -1.18158e+05 3.09364e+04 -8.72219e+04 Temperature Pressure (bar) Constr. rmsd 3.17730e+02 -4.37763e+01 1.90487e-04 DD step 2170999 load imb.: force 45.4% Step Time Lambda 2171000 43420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03877e+03 1.03623e+04 3.46394e+01 3.37426e+00 -8.78839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73264e+04 -1.77273e+04 -1.17499e+05 3.14353e+04 -8.60633e+04 Temperature Pressure (bar) Constr. rmsd 3.22853e+02 4.07102e+01 2.07688e-04 DD step 2171999 load imb.: force 43.0% Step Time Lambda 2172000 43440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85786e+03 1.03376e+04 4.58118e+01 7.15765e+00 -8.63957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78744e+04 -1.77195e+04 -1.16741e+05 3.10388e+04 -8.57023e+04 Temperature Pressure (bar) Constr. rmsd 3.18781e+02 7.76905e+01 1.98351e-04 DD step 2172999 load imb.: force 43.8% Step Time Lambda 2173000 43460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04306e+03 1.03383e+04 3.84278e+01 2.84550e+00 -8.76759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75409e+04 -1.77950e+04 -1.17589e+05 3.16051e+04 -8.59841e+04 Temperature Pressure (bar) Constr. rmsd 3.24597e+02 -7.99052e-02 2.03589e-04 DD step 2173999 load imb.: force 45.4% Step Time Lambda 2174000 43480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91062e+03 1.04344e+04 3.08003e+01 8.89545e+00 -8.77038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75499e+04 -1.78224e+04 -1.17691e+05 3.04995e+04 -8.71920e+04 Temperature Pressure (bar) Constr. rmsd 3.13242e+02 3.43661e+01 1.88983e-04 DD step 2174999 load imb.: force 44.6% Step Time Lambda 2175000 43500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16888e+03 1.02361e+04 3.41719e+01 2.40524e+00 -8.81231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72763e+04 -1.78059e+04 -1.17764e+05 3.08870e+04 -8.68767e+04 Temperature Pressure (bar) Constr. rmsd 3.17223e+02 2.01300e+00 1.78237e-04 DD step 2175999 load imb.: force 43.0% Step Time Lambda 2176000 43520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17096e+03 1.05805e+04 3.80271e+01 5.66269e+00 -8.75120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83160e+04 -1.80242e+04 -1.18057e+05 3.10230e+04 -8.70341e+04 Temperature Pressure (bar) Constr. rmsd 3.18619e+02 -2.00094e+01 1.95785e-04 DD step 2176999 load imb.: force 46.3% Step Time Lambda 2177000 43540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15224e+03 1.03363e+04 3.06223e+01 4.43254e+00 -8.75148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77076e+04 -1.78584e+04 -1.17557e+05 3.12862e+04 -8.62710e+04 Temperature Pressure (bar) Constr. rmsd 3.21322e+02 4.98818e+01 2.06526e-04 DD step 2177999 load imb.: force 47.5% Step Time Lambda 2178000 43560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17349e+03 1.03749e+04 3.66175e+01 6.87652e+00 -8.70802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75682e+04 -1.79859e+04 -1.17042e+05 3.10577e+04 -8.59847e+04 Temperature Pressure (bar) Constr. rmsd 3.18975e+02 -8.77853e+01 1.93328e-04 DD step 2178999 load imb.: force 43.8% Step Time Lambda 2179000 43580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14723e+03 1.02800e+04 4.15450e+01 4.80900e+00 -8.73461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77058e+04 -1.78505e+04 -1.17429e+05 3.11159e+04 -8.63129e+04 Temperature Pressure (bar) Constr. rmsd 3.19573e+02 -6.15397e+01 1.96587e-04 DD step 2179999 load imb.: force 46.1% Step Time Lambda 2180000 43600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26899e+03 1.01938e+04 6.17420e+01 8.13861e+00 -8.73739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78359e+04 -1.77948e+04 -1.17472e+05 3.09867e+04 -8.64853e+04 Temperature Pressure (bar) Constr. rmsd 3.18246e+02 6.16783e+01 1.88571e-04 DD step 2180999 load imb.: force 48.7% Step Time Lambda 2181000 43620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.48865e+03 1.03271e+04 3.64915e+01 2.20961e+00 -8.74560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77914e+04 -1.79248e+04 -1.17318e+05 3.09266e+04 -8.63911e+04 Temperature Pressure (bar) Constr. rmsd 3.17629e+02 -6.44747e+01 2.00946e-04 DD step 2181999 load imb.: force 46.5% Step Time Lambda 2182000 43640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96208e+03 1.03305e+04 3.83987e+01 2.81753e+00 -8.74191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73546e+04 -1.76166e+04 -1.17057e+05 3.10800e+04 -8.59765e+04 Temperature Pressure (bar) Constr. rmsd 3.19205e+02 -7.07196e+01 1.90906e-04 DD step 2182999 load imb.: force 48.8% Step Time Lambda 2183000 43660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99373e+03 1.04403e+04 4.34533e+01 3.30845e+00 -8.72610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78616e+04 -1.77796e+04 -1.17421e+05 3.09752e+04 -8.64461e+04 Temperature Pressure (bar) Constr. rmsd 3.18129e+02 -3.81564e+01 1.85032e-04 DD step 2183999 load imb.: force 45.0% Step Time Lambda 2184000 43680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13913e+03 1.01392e+04 4.46712e+01 3.07924e+00 -8.76180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74734e+04 -1.78951e+04 -1.17660e+05 3.07636e+04 -8.68968e+04 Temperature Pressure (bar) Constr. rmsd 3.15955e+02 2.75454e+00 1.90124e-04 DD step 2184999 load imb.: force 47.5% Step Time Lambda 2185000 43700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02691e+03 1.03707e+04 4.30477e+01 4.71842e+00 -8.70054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72097e+04 -1.77296e+04 -1.16499e+05 3.11261e+04 -8.53732e+04 Temperature Pressure (bar) Constr. rmsd 3.19678e+02 2.07437e+00 1.87244e-04 DD step 2185999 load imb.: force 42.6% Step Time Lambda 2186000 43720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25641e+03 1.03546e+04 5.13132e+01 6.05187e+00 -8.80116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79587e+04 -1.79272e+04 -1.18229e+05 3.15843e+04 -8.66448e+04 Temperature Pressure (bar) Constr. rmsd 3.24384e+02 5.96982e+00 1.91844e-04 DD step 2186999 load imb.: force 45.3% Step Time Lambda 2187000 43740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05995e+03 1.03173e+04 4.81948e+01 6.59787e+00 -8.78426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74022e+04 -1.77534e+04 -1.17566e+05 3.10654e+04 -8.65008e+04 Temperature Pressure (bar) Constr. rmsd 3.19055e+02 -2.85613e+01 1.99801e-04 DD step 2187999 load imb.: force 43.6% Step Time Lambda 2188000 43760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10545e+03 1.02953e+04 3.74882e+01 3.74768e+00 -8.65955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74990e+04 -1.76942e+04 -1.16347e+05 3.14693e+04 -8.48773e+04 Temperature Pressure (bar) Constr. rmsd 3.23203e+02 -2.25660e+01 1.99008e-04 DD step 2188999 load imb.: force 47.9% Step Time Lambda 2189000 43780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23317e+03 1.05560e+04 3.33297e+01 7.20609e-01 -8.75056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80971e+04 -1.79487e+04 -1.17728e+05 3.11438e+04 -8.65844e+04 Temperature Pressure (bar) Constr. rmsd 3.19859e+02 -2.10416e+01 1.88880e-04 DD step 2189999 load imb.: force 45.4% Step Time Lambda 2190000 43800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90198e+03 1.04142e+04 2.48389e+01 2.83760e+00 -8.70046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78972e+04 -1.77709e+04 -1.17329e+05 3.17201e+04 -8.56086e+04 Temperature Pressure (bar) Constr. rmsd 3.25779e+02 3.38321e+01 1.90281e-04 DD step 2190999 load imb.: force 43.6% Step Time Lambda 2191000 43820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37945e+03 1.03818e+04 4.45680e+01 2.40577e+00 -8.76638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80137e+04 -1.79471e+04 -1.17816e+05 3.08429e+04 -8.69734e+04 Temperature Pressure (bar) Constr. rmsd 3.16770e+02 2.13045e+01 1.92957e-04 DD step 2191999 load imb.: force 49.0% Step Time Lambda 2192000 43840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03232e+03 1.05490e+04 3.93459e+01 3.75297e+00 -8.71652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80472e+04 -1.78942e+04 -1.17482e+05 3.12963e+04 -8.61858e+04 Temperature Pressure (bar) Constr. rmsd 3.21426e+02 8.20114e+00 1.90579e-04 DD step 2192999 load imb.: force 43.5% Step Time Lambda 2193000 43860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93645e+03 1.03337e+04 2.55483e+01 3.99218e+00 -8.70469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74861e+04 -1.77979e+04 -1.17031e+05 3.09589e+04 -8.60723e+04 Temperature Pressure (bar) Constr. rmsd 3.17960e+02 9.12725e+01 1.92925e-04 DD step 2193999 load imb.: force 43.7% Step Time Lambda 2194000 43880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99171e+03 1.02168e+04 2.65789e+01 3.01487e+00 -8.72366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71991e+04 -1.77792e+04 -1.16977e+05 3.13069e+04 -8.56700e+04 Temperature Pressure (bar) Constr. rmsd 3.21534e+02 6.16183e+01 1.91735e-04 DD step 2194999 load imb.: force 46.3% Step Time Lambda 2195000 43900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94310e+03 1.02481e+04 3.11180e+01 6.75841e+00 -8.73465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72941e+04 -1.77670e+04 -1.17178e+05 3.09497e+04 -8.62288e+04 Temperature Pressure (bar) Constr. rmsd 3.17866e+02 5.57616e+01 2.09491e-04 DD step 2195999 load imb.: force 47.2% Step Time Lambda 2196000 43920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94702e+03 1.01192e+04 3.82093e+01 4.17399e+00 -8.77471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69728e+04 -1.78257e+04 -1.17437e+05 3.11028e+04 -8.63342e+04 Temperature Pressure (bar) Constr. rmsd 3.19438e+02 1.17504e+01 1.89530e-04 DD step 2196999 load imb.: force 45.1% Step Time Lambda 2197000 43940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13435e+03 1.03757e+04 3.11999e+01 5.47519e+00 -8.71018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80279e+04 -1.79807e+04 -1.17564e+05 3.10181e+04 -8.65456e+04 Temperature Pressure (bar) Constr. rmsd 3.18569e+02 -3.77024e+01 1.97287e-04 DD step 2197999 load imb.: force 47.4% Step Time Lambda 2198000 43960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00075e+03 1.04594e+04 5.51171e+01 4.51658e+00 -8.70825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74877e+04 -1.78206e+04 -1.16871e+05 3.10158e+04 -8.58553e+04 Temperature Pressure (bar) Constr. rmsd 3.18545e+02 -1.22030e+02 1.88992e-04 DD step 2198999 load imb.: force 47.6% Step Time Lambda 2199000 43980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09588e+03 1.03651e+04 5.10329e+01 9.42849e+00 -8.70222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75946e+04 -1.77444e+04 -1.16840e+05 3.09101e+04 -8.59296e+04 Temperature Pressure (bar) Constr. rmsd 3.17460e+02 1.42966e+01 1.84575e-04 DD step 2199999 load imb.: force 43.4% Step Time Lambda 2200000 44000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33715e+03 1.03556e+04 3.41307e+01 7.12554e+00 -8.69641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70036e+04 -1.79884e+04 -1.16222e+05 3.14442e+04 -8.47778e+04 Temperature Pressure (bar) Constr. rmsd 3.22945e+02 -4.98600e+01 1.88423e-04 DD step 2200999 load imb.: force 50.3% Step Time Lambda 2201000 44020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11901e+03 1.03059e+04 2.56182e+01 1.83466e+00 -8.74195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73586e+04 -1.78396e+04 -1.17165e+05 3.15995e+04 -8.55658e+04 Temperature Pressure (bar) Constr. rmsd 3.24540e+02 2.26156e+00 1.99974e-04 DD step 2201999 load imb.: force 43.0% Step Time Lambda 2202000 44040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35194e+03 1.05094e+04 3.45761e+01 1.65847e+00 -8.77051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75958e+04 -1.81031e+04 -1.17506e+05 3.16999e+04 -8.58065e+04 Temperature Pressure (bar) Constr. rmsd 3.25572e+02 -4.29593e+01 1.96917e-04 DD step 2202999 load imb.: force 46.8% Step Time Lambda 2203000 44060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13761e+03 1.05543e+04 4.59743e+01 5.90522e+00 -8.73585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.84216e+04 -1.79295e+04 -1.17966e+05 3.09378e+04 -8.70280e+04 Temperature Pressure (bar) Constr. rmsd 3.17744e+02 -3.35625e-01 1.88965e-04 DD step 2203999 load imb.: force 42.4% Step Time Lambda 2204000 44080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19554e+03 1.03153e+04 5.03228e+01 1.07786e+01 -8.70986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73706e+04 -1.79841e+04 -1.16881e+05 3.16932e+04 -8.51882e+04 Temperature Pressure (bar) Constr. rmsd 3.25502e+02 -3.10300e+01 1.92880e-04 DD step 2204999 load imb.: force 48.1% Step Time Lambda 2205000 44100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17878e+03 1.03302e+04 4.54811e+01 3.97170e+00 -8.71803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74111e+04 -1.80234e+04 -1.17056e+05 3.13483e+04 -8.57080e+04 Temperature Pressure (bar) Constr. rmsd 3.21960e+02 4.83310e+00 1.91928e-04 DD step 2205999 load imb.: force 47.4% Step Time Lambda 2206000 44120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03704e+03 1.03560e+04 3.41257e+01 2.78516e+00 -8.75345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75697e+04 -1.77301e+04 -1.17404e+05 3.16532e+04 -8.57512e+04 Temperature Pressure (bar) Constr. rmsd 3.25091e+02 -3.45321e+01 1.99998e-04 DD step 2206999 load imb.: force 51.0% Step Time Lambda 2207000 44140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07546e+03 1.05497e+04 5.52724e+01 8.30090e+00 -8.76353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81031e+04 -1.81168e+04 -1.18166e+05 3.11418e+04 -8.70247e+04 Temperature Pressure (bar) Constr. rmsd 3.19839e+02 6.92558e+01 2.10658e-04 DD step 2207999 load imb.: force 42.7% Step Time Lambda 2208000 44160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12201e+03 1.03519e+04 2.69760e+01 1.56849e+00 -8.73608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70281e+04 -1.78903e+04 -1.16777e+05 3.10566e+04 -8.57202e+04 Temperature Pressure (bar) Constr. rmsd 3.18964e+02 -2.10513e+00 2.03741e-04 DD step 2208999 load imb.: force 51.0% Step Time Lambda 2209000 44180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98046e+03 1.01534e+04 3.98814e+01 3.22961e+00 -8.77666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78140e+04 -1.79219e+04 -1.18325e+05 3.17076e+04 -8.66178e+04 Temperature Pressure (bar) Constr. rmsd 3.25650e+02 8.45371e+01 2.02696e-04 DD step 2209999 load imb.: force 45.3% Step Time Lambda 2210000 44200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22606e+03 1.03706e+04 5.16091e+01 9.44726e+00 -8.74517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76465e+04 -1.78926e+04 -1.17333e+05 3.12513e+04 -8.60817e+04 Temperature Pressure (bar) Constr. rmsd 3.20964e+02 -2.96058e+01 2.06569e-04 DD step 2210999 load imb.: force 45.0% Step Time Lambda 2211000 44220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10225e+03 1.02106e+04 3.10689e+01 3.75089e+00 -8.76358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71842e+04 -1.77722e+04 -1.17244e+05 3.16795e+04 -8.55650e+04 Temperature Pressure (bar) Constr. rmsd 3.25362e+02 -3.75714e+01 2.01301e-04 DD step 2211999 load imb.: force 45.1% Step Time Lambda 2212000 44240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98430e+03 1.03591e+04 3.92401e+01 1.94591e+00 -8.76337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74427e+04 -1.77484e+04 -1.17440e+05 3.07786e+04 -8.66616e+04 Temperature Pressure (bar) Constr. rmsd 3.16108e+02 -2.01154e+01 1.90183e-04 DD step 2212999 load imb.: force 43.4% Step Time Lambda 2213000 44260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97516e+03 1.03178e+04 4.16808e+01 5.25722e+00 -8.75232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72861e+04 -1.76662e+04 -1.17136e+05 3.12429e+04 -8.58927e+04 Temperature Pressure (bar) Constr. rmsd 3.20878e+02 2.80587e+01 2.07739e-04 DD step 2213999 load imb.: force 45.7% Step Time Lambda 2214000 44280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09549e+03 1.02038e+04 4.71779e+01 8.00636e+00 -8.76134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73367e+04 -1.77125e+04 -1.17308e+05 3.10025e+04 -8.63056e+04 Temperature Pressure (bar) Constr. rmsd 3.18408e+02 -1.82619e+01 1.80516e-04 DD step 2214999 load imb.: force 47.6% Step Time Lambda 2215000 44300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04901e+03 1.03165e+04 3.21865e+01 7.58310e+00 -8.80284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77393e+04 -1.79473e+04 -1.18310e+05 3.11377e+04 -8.71720e+04 Temperature Pressure (bar) Constr. rmsd 3.19797e+02 -2.93977e+01 1.86210e-04 DD step 2215999 load imb.: force 44.5% Step Time Lambda 2216000 44320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05956e+03 1.03202e+04 3.32276e+01 6.81552e+00 -8.74671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74993e+04 -1.78604e+04 -1.17407e+05 3.14311e+04 -8.59759e+04 Temperature Pressure (bar) Constr. rmsd 3.22811e+02 -3.27132e+01 1.99892e-04 DD step 2216999 load imb.: force 47.7% Step Time Lambda 2217000 44340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08458e+03 1.03383e+04 5.43052e+01 2.85435e+00 -8.74521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76645e+04 -1.77508e+04 -1.17387e+05 3.12029e+04 -8.61845e+04 Temperature Pressure (bar) Constr. rmsd 3.20466e+02 -6.08573e+01 1.84800e-04 DD step 2217999 load imb.: force 46.2% Step Time Lambda 2218000 44360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28564e+03 1.03942e+04 3.89477e+01 6.35415e+00 -8.74604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73658e+04 -1.80576e+04 -1.17159e+05 3.09634e+04 -8.61952e+04 Temperature Pressure (bar) Constr. rmsd 3.18007e+02 -3.01306e+01 1.87830e-04 DD step 2218999 load imb.: force 44.4% Step Time Lambda 2219000 44380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86051e+03 1.02226e+04 3.28537e+01 5.14260e+00 -8.70746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70910e+04 -1.77479e+04 -1.16792e+05 3.11813e+04 -8.56110e+04 Temperature Pressure (bar) Constr. rmsd 3.20245e+02 -6.33773e+01 2.03419e-04 DD step 2219999 load imb.: force 47.2% Step Time Lambda 2220000 44400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18628e+03 1.03050e+04 3.83880e+01 5.08905e+00 -8.75196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73325e+04 -1.77215e+04 -1.17039e+05 3.11122e+04 -8.59266e+04 Temperature Pressure (bar) Constr. rmsd 3.19535e+02 -6.43748e+00 1.79636e-04 DD step 2220999 load imb.: force 43.8% Step Time Lambda 2221000 44420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99127e+03 1.01366e+04 3.75772e+01 1.58959e+00 -8.75105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68745e+04 -1.77395e+04 -1.16957e+05 3.16997e+04 -8.52578e+04 Temperature Pressure (bar) Constr. rmsd 3.25569e+02 -2.58813e+01 2.02929e-04 DD step 2221999 load imb.: force 44.1% Step Time Lambda 2222000 44440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23674e+03 1.03766e+04 2.51860e+01 3.30641e+00 -8.71784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73624e+04 -1.79498e+04 -1.16849e+05 3.08467e+04 -8.60021e+04 Temperature Pressure (bar) Constr. rmsd 3.16809e+02 -1.46048e+01 1.91078e-04 DD step 2222999 load imb.: force 44.7% Step Time Lambda 2223000 44460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21804e+03 1.00613e+04 2.70940e+01 2.47462e+00 -8.76622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70102e+04 -1.79479e+04 -1.17311e+05 3.05542e+04 -8.67573e+04 Temperature Pressure (bar) Constr. rmsd 3.13804e+02 3.77054e+01 1.73368e-04 DD step 2223999 load imb.: force 45.0% Step Time Lambda 2224000 44480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21683e+03 1.04278e+04 3.03003e+01 4.28318e+00 -8.72197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78671e+04 -1.79109e+04 -1.17318e+05 3.13771e+04 -8.59414e+04 Temperature Pressure (bar) Constr. rmsd 3.22255e+02 5.89878e+01 1.98082e-04 DD step 2224999 load imb.: force 46.7% Step Time Lambda 2225000 44500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13963e+03 1.03253e+04 2.85677e+01 3.21149e+00 -8.73189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71976e+04 -1.78667e+04 -1.16886e+05 3.10834e+04 -8.58031e+04 Temperature Pressure (bar) Constr. rmsd 3.19239e+02 -4.54871e+01 2.06600e-04 DD step 2225999 load imb.: force 44.5% Step Time Lambda 2226000 44520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16130e+03 1.01807e+04 3.20578e+01 4.10834e+00 -8.76685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73893e+04 -1.76897e+04 -1.17369e+05 3.16168e+04 -8.57526e+04 Temperature Pressure (bar) Constr. rmsd 3.24717e+02 -6.01048e+00 1.85766e-04 DD step 2226999 load imb.: force 42.5% Step Time Lambda 2227000 44540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01120e+03 1.04403e+04 5.97055e+01 5.92703e+00 -8.71160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78980e+04 -1.81259e+04 -1.17623e+05 3.11145e+04 -8.65082e+04 Temperature Pressure (bar) Constr. rmsd 3.19559e+02 -3.49870e+01 1.96575e-04 DD step 2227999 load imb.: force 43.2% Step Time Lambda 2228000 44560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84300e+03 1.05160e+04 2.81699e+01 3.32200e+00 -8.74339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80060e+04 -1.77930e+04 -1.17842e+05 3.10548e+04 -8.67876e+04 Temperature Pressure (bar) Constr. rmsd 3.18946e+02 -8.79341e+00 1.85587e-04 DD step 2228999 load imb.: force 44.0% Step Time Lambda 2229000 44580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08760e+03 1.02970e+04 3.32049e+01 9.49686e+00 -8.68109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73713e+04 -1.78725e+04 -1.16627e+05 3.13510e+04 -8.52764e+04 Temperature Pressure (bar) Constr. rmsd 3.21987e+02 5.20305e+01 1.89835e-04 DD step 2229999 load imb.: force 42.7% Step Time Lambda 2230000 44600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06701e+03 1.03468e+04 2.89831e+01 4.69185e+00 -8.75813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75343e+04 -1.78747e+04 -1.17543e+05 3.11038e+04 -8.64390e+04 Temperature Pressure (bar) Constr. rmsd 3.19449e+02 -4.12995e+00 1.89479e-04 DD step 2230999 load imb.: force 44.8% Step Time Lambda 2231000 44620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25891e+03 1.03940e+04 5.01866e+01 1.84115e+00 -8.74814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76207e+04 -1.77923e+04 -1.17189e+05 3.13683e+04 -8.58211e+04 Temperature Pressure (bar) Constr. rmsd 3.22166e+02 5.14376e+00 1.87010e-04 DD step 2231999 load imb.: force 48.2% Step Time Lambda 2232000 44640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98897e+03 1.01568e+04 2.16724e+01 3.42921e+00 -8.75046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80066e+04 -1.78317e+04 -1.18172e+05 3.11991e+04 -8.69731e+04 Temperature Pressure (bar) Constr. rmsd 3.20427e+02 3.38856e+01 2.05930e-04 DD step 2232999 load imb.: force 48.1% Step Time Lambda 2233000 44660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10434e+03 1.03719e+04 3.44737e+01 1.12033e+01 -8.68525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81782e+04 -1.80398e+04 -1.17549e+05 3.12612e+04 -8.62873e+04 Temperature Pressure (bar) Constr. rmsd 3.21066e+02 -7.72452e+01 1.98506e-04 DD step 2233999 load imb.: force 48.5% Step Time Lambda 2234000 44680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12832e+03 1.03504e+04 1.88214e+01 5.26706e+00 -8.67094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77844e+04 -1.77774e+04 -1.16768e+05 3.11145e+04 -8.56538e+04 Temperature Pressure (bar) Constr. rmsd 3.19559e+02 9.42893e+01 2.00057e-04 DD step 2234999 load imb.: force 46.5% Step Time Lambda 2235000 44700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99932e+03 1.00829e+04 3.19840e+01 4.25691e+00 -8.74951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74111e+04 -1.77441e+04 -1.17532e+05 3.10062e+04 -8.65256e+04 Temperature Pressure (bar) Constr. rmsd 3.18446e+02 -1.12384e+02 1.82565e-04 DD step 2235999 load imb.: force 45.1% Step Time Lambda 2236000 44720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26014e+03 1.02413e+04 3.67057e+01 1.80440e+00 -8.76888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77217e+04 -1.79379e+04 -1.17809e+05 3.15894e+04 -8.62192e+04 Temperature Pressure (bar) Constr. rmsd 3.24436e+02 -1.95807e+01 2.09099e-04 DD step 2236999 load imb.: force 43.0% Step Time Lambda 2237000 44740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20070e+03 1.02937e+04 3.09117e+01 8.52268e+00 -8.83132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74749e+04 -1.78377e+04 -1.18092e+05 3.08707e+04 -8.72213e+04 Temperature Pressure (bar) Constr. rmsd 3.17055e+02 -9.80466e+00 1.83773e-04 DD step 2237999 load imb.: force 43.1% Step Time Lambda 2238000 44760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10443e+03 1.03650e+04 3.57586e+01 3.92072e+00 -8.74611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77559e+04 -1.77750e+04 -1.17483e+05 3.14601e+04 -8.60228e+04 Temperature Pressure (bar) Constr. rmsd 3.23109e+02 6.74328e+01 1.97435e-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) 5.26135e+03 1.00989e+04 3.04211e+01 4.78443e+00 -8.76465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71872e+04 -1.78398e+04 -1.17278e+05 3.11520e+04 -8.61260e+04 Temperature Pressure (bar) Constr. rmsd 3.19944e+02 3.97329e+01 2.03201e-04 DD step 2239999 load imb.: force 44.6% Step Time Lambda 2240000 44800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88260e+03 1.00666e+04 4.61929e+01 1.09132e+00 -8.76962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70369e+04 -1.77430e+04 -1.17479e+05 3.11120e+04 -8.63675e+04 Temperature Pressure (bar) Constr. rmsd 3.19533e+02 6.65236e+01 1.94208e-04 DD step 2240999 load imb.: force 49.2% Step Time Lambda 2241000 44820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30024e+03 1.01721e+04 4.78954e+01 1.58703e+00 -8.83384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75954e+04 -1.78740e+04 -1.18286e+05 3.13575e+04 -8.69285e+04 Temperature Pressure (bar) Constr. rmsd 3.22055e+02 -3.02743e+01 1.99636e-04 DD step 2241999 load imb.: force 48.9% Step Time Lambda 2242000 44840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06156e+03 1.04228e+04 4.27087e+01 7.15039e+00 -8.72084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73078e+04 -1.79207e+04 -1.16903e+05 3.10000e+04 -8.59027e+04 Temperature Pressure (bar) Constr. rmsd 3.18383e+02 -2.06376e+00 1.91557e-04 DD step 2242999 load imb.: force 42.1% Step Time Lambda 2243000 44860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15498e+03 1.01936e+04 4.02131e+01 5.62037e+00 -8.79144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69032e+04 -1.75626e+04 -1.16986e+05 3.11445e+04 -8.58412e+04 Temperature Pressure (bar) Constr. rmsd 3.19867e+02 -1.33955e+01 1.93635e-04 DD step 2243999 load imb.: force 43.9% Step Time Lambda 2244000 44880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04464e+03 1.04094e+04 2.35072e+01 2.54590e+00 -8.72142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72690e+04 -1.78981e+04 -1.16901e+05 3.09520e+04 -8.59493e+04 Temperature Pressure (bar) Constr. rmsd 3.17889e+02 -1.76810e+01 1.83661e-04 DD step 2244999 load imb.: force 44.9% Step Time Lambda 2245000 44900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99329e+03 1.02176e+04 2.47298e+01 2.37731e+00 -8.75695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75165e+04 -1.78115e+04 -1.17659e+05 3.15241e+04 -8.61354e+04 Temperature Pressure (bar) Constr. rmsd 3.23765e+02 -7.83484e-01 1.94509e-04 DD step 2245999 load imb.: force 44.1% Step Time Lambda 2246000 44920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11389e+03 1.02663e+04 3.79682e+01 4.15671e+00 -8.71428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72119e+04 -1.77338e+04 -1.16666e+05 3.06812e+04 -8.59850e+04 Temperature Pressure (bar) Constr. rmsd 3.15109e+02 -3.70310e+01 1.81193e-04 DD step 2246999 load imb.: force 42.4% Step Time Lambda 2247000 44940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22691e+03 1.04413e+04 3.00542e+01 1.25370e+01 -8.71917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77112e+04 -1.80304e+04 -1.17222e+05 3.11276e+04 -8.60949e+04 Temperature Pressure (bar) Constr. rmsd 3.19693e+02 -3.28320e+01 1.94348e-04 DD step 2247999 load imb.: force 44.9% Step Time Lambda 2248000 44960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22959e+03 1.03022e+04 4.06574e+01 6.50003e+00 -8.70414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76223e+04 -1.78546e+04 -1.16939e+05 3.12078e+04 -8.57316e+04 Temperature Pressure (bar) Constr. rmsd 3.20517e+02 -2.97928e+01 1.99223e-04 DD step 2248999 load imb.: force 41.0% Step Time Lambda 2249000 44980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27368e+03 1.03285e+04 5.19661e+01 2.46723e+00 -8.73467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70249e+04 -1.79217e+04 -1.16637e+05 3.09479e+04 -8.56888e+04 Temperature Pressure (bar) Constr. rmsd 3.17847e+02 -2.74580e+01 1.94771e-04 DD step 2249999 load imb.: force 44.8% Step Time Lambda 2250000 45000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10521e+03 1.02123e+04 4.06214e+01 6.90039e+00 -8.75580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73832e+04 -1.76915e+04 -1.17268e+05 3.15409e+04 -8.57268e+04 Temperature Pressure (bar) Constr. rmsd 3.23938e+02 2.18813e+01 2.05336e-04 DD step 2250999 load imb.: force 46.9% Step Time Lambda 2251000 45020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09698e+03 1.04880e+04 3.22949e+01 3.18845e+00 -8.69003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82094e+04 -1.80023e+04 -1.17491e+05 3.12575e+04 -8.62339e+04 Temperature Pressure (bar) Constr. rmsd 3.21027e+02 -4.31328e+01 1.98366e-04 DD step 2251999 load imb.: force 47.0% Step Time Lambda 2252000 45040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09940e+03 1.01890e+04 3.98944e+01 8.67756e+00 -8.77598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79042e+04 -1.78396e+04 -1.18167e+05 3.15558e+04 -8.66109e+04 Temperature Pressure (bar) Constr. rmsd 3.24091e+02 3.32885e+01 2.14205e-04 DD step 2252999 load imb.: force 42.6% Step Time Lambda 2253000 45060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86965e+03 1.05281e+04 2.16997e+01 4.33405e+00 -8.72717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79314e+04 -1.77854e+04 -1.17565e+05 3.12954e+04 -8.62695e+04 Temperature Pressure (bar) Constr. rmsd 3.21416e+02 8.73485e+01 1.93576e-04 DD step 2253999 load imb.: force 44.5% Step Time Lambda 2254000 45080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39285e+03 1.03466e+04 5.17714e+01 6.07279e+00 -8.72248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73659e+04 -1.79282e+04 -1.16722e+05 3.13436e+04 -8.53780e+04 Temperature Pressure (bar) Constr. rmsd 3.21911e+02 -4.33355e+00 1.89228e-04 DD step 2254999 load imb.: force 45.5% Step Time Lambda 2255000 45100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25113e+03 1.03980e+04 3.03710e+01 4.87958e+00 -8.71809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80065e+04 -1.78949e+04 -1.17398e+05 3.15043e+04 -8.58936e+04 Temperature Pressure (bar) Constr. rmsd 3.23562e+02 7.88528e+01 1.94215e-04 DD step 2255999 load imb.: force 44.0% Step Time Lambda 2256000 45120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08725e+03 1.02364e+04 2.87295e+01 8.82693e+00 -8.73251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69863e+04 -1.78148e+04 -1.16765e+05 3.11662e+04 -8.55988e+04 Temperature Pressure (bar) Constr. rmsd 3.20090e+02 -8.39099e+01 1.96599e-04 DD step 2256999 load imb.: force 45.1% Step Time Lambda 2257000 45140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15873e+03 1.02424e+04 2.67831e+01 8.08896e+00 -8.75519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77134e+04 -1.79484e+04 -1.17778e+05 3.10386e+04 -8.67391e+04 Temperature Pressure (bar) Constr. rmsd 3.18779e+02 -2.41043e+01 1.93157e-04 DD step 2257999 load imb.: force 42.1% Step Time Lambda 2258000 45160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23329e+03 1.04069e+04 4.22598e+01 4.43740e+00 -8.77410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76303e+04 -1.79628e+04 -1.17647e+05 3.07426e+04 -8.69046e+04 Temperature Pressure (bar) Constr. rmsd 3.15739e+02 6.24717e+01 1.92067e-04 DD step 2258999 load imb.: force 43.2% Step Time Lambda 2259000 45180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19584e+03 1.03005e+04 4.34792e+01 2.69181e+00 -8.77178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78040e+04 -1.79202e+04 -1.17899e+05 3.13208e+04 -8.65787e+04 Temperature Pressure (bar) Constr. rmsd 3.21678e+02 -3.42822e+01 1.97958e-04 DD step 2259999 load imb.: force 47.2% Step Time Lambda 2260000 45200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20441e+03 1.05176e+04 2.69475e+01 8.96020e+00 -8.75318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77927e+04 -1.79072e+04 -1.17474e+05 3.07691e+04 -8.67046e+04 Temperature Pressure (bar) Constr. rmsd 3.16011e+02 -3.35055e+01 1.84247e-04 DD step 2260999 load imb.: force 46.9% Step Time Lambda 2261000 45220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.45469e+03 1.01213e+04 4.64360e+01 3.37466e+00 -8.73579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74824e+04 -1.78660e+04 -1.17081e+05 3.11467e+04 -8.59339e+04 Temperature Pressure (bar) Constr. rmsd 3.19889e+02 7.05423e+01 1.85114e-04 DD step 2261999 load imb.: force 42.2% Step Time Lambda 2262000 45240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20061e+03 1.05334e+04 3.56949e+01 2.85162e+00 -8.73092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77445e+04 -1.78803e+04 -1.17162e+05 3.16415e+04 -8.55201e+04 Temperature Pressure (bar) Constr. rmsd 3.24971e+02 -3.57877e+01 2.07483e-04 DD step 2262999 load imb.: force 46.9% Step Time Lambda 2263000 45260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13643e+03 1.03429e+04 3.11781e+01 7.31612e+00 -8.73559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76553e+04 -1.79547e+04 -1.17448e+05 3.09577e+04 -8.64903e+04 Temperature Pressure (bar) Constr. rmsd 3.17949e+02 2.80268e+01 1.92479e-04 DD step 2263999 load imb.: force 46.4% Step Time Lambda 2264000 45280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15973e+03 1.03901e+04 1.91919e+01 2.78124e+00 -8.76807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76257e+04 -1.79489e+04 -1.17683e+05 3.07615e+04 -8.69220e+04 Temperature Pressure (bar) Constr. rmsd 3.15933e+02 -1.68053e-01 1.79589e-04 DD step 2264999 load imb.: force 45.9% Step Time Lambda 2265000 45300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32777e+03 1.03404e+04 5.04499e+01 5.56491e+00 -8.71996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81105e+04 -1.80107e+04 -1.17597e+05 3.13582e+04 -8.62384e+04 Temperature Pressure (bar) Constr. rmsd 3.22061e+02 -3.20276e+01 1.96587e-04 DD step 2265999 load imb.: force 47.1% Step Time Lambda 2266000 45320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21224e+03 1.01477e+04 2.35005e+01 2.00355e+00 -8.74397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73352e+04 -1.78829e+04 -1.17272e+05 3.11610e+04 -8.61114e+04 Temperature Pressure (bar) Constr. rmsd 3.20036e+02 9.24883e+01 1.95564e-04 DD step 2266999 load imb.: force 46.0% Step Time Lambda 2267000 45340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08860e+03 1.02123e+04 2.31190e+01 5.61828e+00 -8.75150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73953e+04 -1.77824e+04 -1.17363e+05 3.05076e+04 -8.68554e+04 Temperature Pressure (bar) Constr. rmsd 3.13326e+02 -1.13913e+02 1.87672e-04 DD step 2267999 load imb.: force 41.6% Step Time Lambda 2268000 45360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27376e+03 1.02632e+04 3.88790e+01 4.52065e+00 -8.76005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70626e+04 -1.79994e+04 -1.17082e+05 3.13260e+04 -8.57561e+04 Temperature Pressure (bar) Constr. rmsd 3.21731e+02 -1.97320e+01 2.04114e-04 DD step 2268999 load imb.: force 46.1% Step Time Lambda 2269000 45380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29264e+03 1.04508e+04 4.45447e+01 5.20590e+00 -8.72207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81469e+04 -1.80266e+04 -1.17601e+05 3.13287e+04 -8.62722e+04 Temperature Pressure (bar) Constr. rmsd 3.21759e+02 8.97658e+01 1.87621e-04 DD step 2269999 load imb.: force 44.7% Step Time Lambda 2270000 45400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23289e+03 1.03494e+04 3.63201e+01 6.51183e+00 -8.77708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77733e+04 -1.80241e+04 -1.17943e+05 3.12396e+04 -8.67036e+04 Temperature Pressure (bar) Constr. rmsd 3.20843e+02 -1.98829e+01 1.91865e-04 DD step 2270999 load imb.: force 47.9% Step Time Lambda 2271000 45420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06722e+03 1.04299e+04 4.90254e+01 5.94623e+00 -8.74265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74438e+04 -1.78409e+04 -1.17159e+05 3.12072e+04 -8.59518e+04 Temperature Pressure (bar) Constr. rmsd 3.20511e+02 -7.42918e+01 1.88296e-04 DD step 2271999 load imb.: force 49.9% Step Time Lambda 2272000 45440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19357e+03 1.02829e+04 2.45561e+01 2.78444e+00 -8.81666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71567e+04 -1.78055e+04 -1.17625e+05 3.09338e+04 -8.66911e+04 Temperature Pressure (bar) Constr. rmsd 3.17703e+02 4.03523e+01 1.90204e-04 DD step 2272999 load imb.: force 46.6% Step Time Lambda 2273000 45460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25745e+03 1.02595e+04 2.19757e+01 1.00055e+01 -8.74705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78611e+04 -1.78483e+04 -1.17631e+05 3.04645e+04 -8.71665e+04 Temperature Pressure (bar) Constr. rmsd 3.12883e+02 3.88880e+01 1.89201e-04 DD step 2273999 load imb.: force 48.7% Step Time Lambda 2274000 45480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12546e+03 1.05000e+04 3.66261e+01 3.65013e+00 -8.73875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77546e+04 -1.78903e+04 -1.17367e+05 3.09387e+04 -8.64278e+04 Temperature Pressure (bar) Constr. rmsd 3.17754e+02 7.26767e+01 2.07554e-04 DD step 2274999 load imb.: force 48.4% Step Time Lambda 2275000 45500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07963e+03 1.03487e+04 3.07511e+01 6.90638e+00 -8.82393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72622e+04 -1.78851e+04 -1.17921e+05 3.08748e+04 -8.70459e+04 Temperature Pressure (bar) Constr. rmsd 3.17096e+02 -7.04851e+01 2.02835e-04 DD step 2275999 load imb.: force 43.9% Step Time Lambda 2276000 45520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30896e+03 1.02943e+04 2.91678e+01 5.11991e+00 -8.75813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75953e+04 -1.80541e+04 -1.17593e+05 3.13600e+04 -8.62331e+04 Temperature Pressure (bar) Constr. rmsd 3.22080e+02 5.93850e+01 1.89772e-04 DD step 2276999 load imb.: force 44.4% Step Time Lambda 2277000 45540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88804e+03 1.04269e+04 4.08737e+01 7.53456e-01 -8.74354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74634e+04 -1.77583e+04 -1.17300e+05 3.17857e+04 -8.55148e+04 Temperature Pressure (bar) Constr. rmsd 3.26452e+02 7.85097e+00 2.08643e-04 DD step 2277999 load imb.: force 45.3% Step Time Lambda 2278000 45560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03333e+03 1.01809e+04 3.85839e+01 1.19345e+00 -8.74135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72721e+04 -1.77627e+04 -1.17194e+05 3.13613e+04 -8.58330e+04 Temperature Pressure (bar) Constr. rmsd 3.22093e+02 2.08060e+01 1.83481e-04 DD step 2278999 load imb.: force 45.8% Step Time Lambda 2279000 45580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09290e+03 1.00925e+04 3.67534e+01 6.42477e+00 -8.69112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76115e+04 -1.76850e+04 -1.16979e+05 3.08699e+04 -8.61091e+04 Temperature Pressure (bar) Constr. rmsd 3.17047e+02 4.41859e+01 1.90449e-04 DD step 2279999 load imb.: force 44.1% Step Time Lambda 2280000 45600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20044e+03 1.04760e+04 2.86702e+01 6.66398e+00 -8.78282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78404e+04 -1.79551e+04 -1.17912e+05 3.11246e+04 -8.67874e+04 Temperature Pressure (bar) Constr. rmsd 3.19662e+02 5.24346e+01 1.92885e-04 DD step 2280999 load imb.: force 45.1% Step Time Lambda 2281000 45620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28903e+03 1.04016e+04 3.36182e+01 4.19163e+00 -8.75076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75348e+04 -1.78182e+04 -1.17132e+05 3.06760e+04 -8.64562e+04 Temperature Pressure (bar) Constr. rmsd 3.15055e+02 -6.22011e+01 1.85981e-04 DD step 2281999 load imb.: force 45.2% Step Time Lambda 2282000 45640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35717e+03 1.04519e+04 3.89742e+01 7.09673e+00 -8.79577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77439e+04 -1.80835e+04 -1.17930e+05 3.11199e+04 -8.68101e+04 Temperature Pressure (bar) Constr. rmsd 3.19614e+02 -1.90648e+01 1.85039e-04 DD step 2282999 load imb.: force 43.8% Step Time Lambda 2283000 45660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28817e+03 1.03742e+04 2.88183e+01 5.90951e+00 -8.82253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75390e+04 -1.78331e+04 -1.17900e+05 3.07873e+04 -8.71129e+04 Temperature Pressure (bar) Constr. rmsd 3.16198e+02 9.94107e+01 1.86540e-04 DD step 2283999 load imb.: force 47.5% Step Time Lambda 2284000 45680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26114e+03 1.04613e+04 2.10585e+01 5.93488e+00 -8.71177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79124e+04 -1.80345e+04 -1.17315e+05 3.12380e+04 -8.60771e+04 Temperature Pressure (bar) Constr. rmsd 3.20827e+02 1.11647e+01 1.97258e-04 DD step 2284999 load imb.: force 45.3% Step Time Lambda 2285000 45700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96209e+03 1.00807e+04 2.40260e+01 4.61672e+00 -8.73657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76755e+04 -1.78204e+04 -1.17790e+05 3.10381e+04 -8.67521e+04 Temperature Pressure (bar) Constr. rmsd 3.18774e+02 4.95754e+01 1.92366e-04 DD step 2285999 load imb.: force 47.3% Step Time Lambda 2286000 45720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20601e+03 1.04260e+04 3.18422e+01 5.51445e+00 -8.77727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73006e+04 -1.78810e+04 -1.17285e+05 3.14144e+04 -8.58705e+04 Temperature Pressure (bar) Constr. rmsd 3.22639e+02 2.36844e+00 1.87906e-04 DD step 2286999 load imb.: force 48.9% Step Time Lambda 2287000 45740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10483e+03 1.01642e+04 4.43618e+01 3.49711e+00 -8.76598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72164e+04 -1.78626e+04 -1.17422e+05 3.09765e+04 -8.64454e+04 Temperature Pressure (bar) Constr. rmsd 3.18141e+02 -1.35475e+01 1.93097e-04 DD step 2287999 load imb.: force 44.1% Step Time Lambda 2288000 45760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16137e+03 1.03422e+04 3.19037e+01 4.58404e+00 -8.68911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74242e+04 -1.78055e+04 -1.16581e+05 3.11121e+04 -8.54686e+04 Temperature Pressure (bar) Constr. rmsd 3.19534e+02 4.83510e+01 1.81855e-04 DD step 2288999 load imb.: force 41.2% Step Time Lambda 2289000 45780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01567e+03 1.04502e+04 2.24461e+01 7.88332e-01 -8.74551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77961e+04 -1.79236e+04 -1.17686e+05 3.12725e+04 -8.64132e+04 Temperature Pressure (bar) Constr. rmsd 3.21181e+02 1.05642e+01 1.93830e-04 DD step 2289999 load imb.: force 46.3% Step Time Lambda 2290000 45800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03077e+03 1.02115e+04 4.42220e+01 1.09321e+01 -8.75376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75215e+04 -1.77446e+04 -1.17506e+05 3.14089e+04 -8.60974e+04 Temperature Pressure (bar) Constr. rmsd 3.22583e+02 -5.74991e+01 2.06980e-04 DD step 2290999 load imb.: force 45.4% Step Time Lambda 2291000 45820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05194e+03 1.03487e+04 2.85539e+01 9.29821e+00 -8.70913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72159e+04 -1.77465e+04 -1.16615e+05 3.10221e+04 -8.55931e+04 Temperature Pressure (bar) Constr. rmsd 3.18610e+02 -1.18178e+02 1.96419e-04 DD step 2291999 load imb.: force 46.6% Step Time Lambda 2292000 45840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26112e+03 1.00996e+04 4.25009e+01 5.65783e+00 -8.71560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78962e+04 -1.80891e+04 -1.17732e+05 3.10322e+04 -8.67001e+04 Temperature Pressure (bar) Constr. rmsd 3.18714e+02 2.62752e+00 2.01181e-04 DD step 2292999 load imb.: force 48.0% Step Time Lambda 2293000 45860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29992e+03 1.03433e+04 1.79199e+01 6.02078e+00 -8.73523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75042e+04 -1.79436e+04 -1.17133e+05 3.18244e+04 -8.53086e+04 Temperature Pressure (bar) Constr. rmsd 3.26849e+02 4.84943e+01 1.94430e-04 DD step 2293999 load imb.: force 45.3% Step Time Lambda 2294000 45880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34994e+03 1.01775e+04 3.51924e+01 2.13011e+00 -8.73555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77806e+04 -1.79643e+04 -1.17536e+05 3.13050e+04 -8.62306e+04 Temperature Pressure (bar) Constr. rmsd 3.21516e+02 -8.63696e+01 1.73270e-04 DD step 2294999 load imb.: force 45.2% Step Time Lambda 2295000 45900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99792e+03 1.03151e+04 3.08497e+01 3.11947e+00 -8.77321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76637e+04 -1.78399e+04 -1.17889e+05 3.10405e+04 -8.68483e+04 Temperature Pressure (bar) Constr. rmsd 3.18799e+02 -1.21212e+01 1.94957e-04 DD step 2295999 load imb.: force 44.8% Step Time Lambda 2296000 45920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40569e+03 1.03393e+04 2.19515e+01 1.85722e+00 -8.82190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78073e+04 -1.79514e+04 -1.18209e+05 3.14739e+04 -8.67351e+04 Temperature Pressure (bar) Constr. rmsd 3.23250e+02 1.05088e+01 1.95716e-04 DD step 2296999 load imb.: force 43.8% Step Time Lambda 2297000 45940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22776e+03 1.03488e+04 4.28863e+01 3.53734e+00 -8.77091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74534e+04 -1.79735e+04 -1.17513e+05 3.12249e+04 -8.62880e+04 Temperature Pressure (bar) Constr. rmsd 3.20693e+02 7.06986e+00 1.83479e-04 DD step 2297999 load imb.: force 44.1% Step Time Lambda 2298000 45960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02589e+03 1.02524e+04 2.51837e+01 1.46538e+00 -8.76551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76546e+04 -1.78200e+04 -1.17825e+05 3.08114e+04 -8.70134e+04 Temperature Pressure (bar) Constr. rmsd 3.16446e+02 5.83065e+01 1.85403e-04 DD step 2298999 load imb.: force 44.5% Step Time Lambda 2299000 45980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82965e+03 1.04311e+04 2.89079e+01 3.42133e+00 -8.78542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73628e+04 -1.76752e+04 -1.17599e+05 3.13283e+04 -8.62707e+04 Temperature Pressure (bar) Constr. rmsd 3.21755e+02 2.34748e+01 2.01858e-04 DD step 2299999 load imb.: force 48.7% Step Time Lambda 2300000 46000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.51849e+03 1.04630e+04 3.28408e+01 6.97965e+00 -8.78232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78602e+04 -1.82775e+04 -1.17940e+05 3.09067e+04 -8.70329e+04 Temperature Pressure (bar) Constr. rmsd 3.17424e+02 -6.95158e+01 1.87926e-04 DD step 2300999 load imb.: force 44.3% Step Time Lambda 2301000 46020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14896e+03 1.03478e+04 1.90837e+01 3.54769e+00 -8.71054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77056e+04 -1.78124e+04 -1.17104e+05 3.16712e+04 -8.54328e+04 Temperature Pressure (bar) Constr. rmsd 3.25277e+02 -3.92889e+01 1.96831e-04 DD step 2301999 load imb.: force 43.6% Step Time Lambda 2302000 46040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01452e+03 1.04109e+04 1.76940e+01 2.88213e+00 -8.70008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79337e+04 -1.78728e+04 -1.17361e+05 3.09318e+04 -8.64296e+04 Temperature Pressure (bar) Constr. rmsd 3.17683e+02 -1.85370e+01 2.08114e-04 DD step 2302999 load imb.: force 46.5% Step Time Lambda 2303000 46060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05459e+03 1.05026e+04 2.80409e+01 3.93061e+00 -8.75501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74095e+04 -1.77754e+04 -1.17146e+05 3.07845e+04 -8.63613e+04 Temperature Pressure (bar) Constr. rmsd 3.16170e+02 5.39999e+01 1.83370e-04 DD step 2303999 load imb.: force 47.1% Step Time Lambda 2304000 46080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10721e+03 1.05538e+04 2.84365e+01 6.56361e+00 -8.72665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77276e+04 -1.78899e+04 -1.17188e+05 3.06525e+04 -8.65355e+04 Temperature Pressure (bar) Constr. rmsd 3.14814e+02 -4.69928e+01 1.89175e-04 DD step 2304999 load imb.: force 43.1% Step Time Lambda 2305000 46100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20942e+03 1.01473e+04 4.85427e+01 2.06630e+00 -8.77351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74207e+04 -1.78795e+04 -1.17628e+05 3.14133e+04 -8.62147e+04 Temperature Pressure (bar) Constr. rmsd 3.22627e+02 -6.12236e+01 1.92075e-04 DD step 2305999 load imb.: force 42.0% Step Time Lambda 2306000 46120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15984e+03 1.02837e+04 4.05484e+01 4.56134e+00 -8.78945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73613e+04 -1.78898e+04 -1.17657e+05 3.08520e+04 -8.68050e+04 Temperature Pressure (bar) Constr. rmsd 3.16863e+02 2.56063e+01 1.95443e-04 DD step 2306999 load imb.: force 45.3% Step Time Lambda 2307000 46140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07946e+03 1.03819e+04 5.83481e+01 1.26404e+01 -8.75374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74886e+04 -1.78930e+04 -1.17387e+05 3.11953e+04 -8.61914e+04 Temperature Pressure (bar) Constr. rmsd 3.20388e+02 3.90065e+01 1.96211e-04 DD step 2307999 load imb.: force 49.1% Step Time Lambda 2308000 46160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05164e+03 1.04129e+04 3.45415e+01 5.21857e+00 -8.73535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77519e+04 -1.78781e+04 -1.17479e+05 3.10349e+04 -8.64443e+04 Temperature Pressure (bar) Constr. rmsd 3.18741e+02 -8.03708e+01 1.93570e-04 DD step 2308999 load imb.: force 44.6% Step Time Lambda 2309000 46180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06935e+03 1.03914e+04 4.23705e+01 3.65727e+00 -8.68430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79458e+04 -1.79233e+04 -1.17205e+05 3.10527e+04 -8.61526e+04 Temperature Pressure (bar) Constr. rmsd 3.18924e+02 3.37669e+01 1.84319e-04 DD step 2309999 load imb.: force 47.1% Step Time Lambda 2310000 46200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94425e+03 1.03381e+04 3.91357e+01 3.86765e+00 -8.72025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77569e+04 -1.77953e+04 -1.17429e+05 3.11695e+04 -8.62598e+04 Temperature Pressure (bar) Constr. rmsd 3.20123e+02 -3.91129e+01 2.04515e-04 DD step 2310999 load imb.: force 45.2% Step Time Lambda 2311000 46220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21274e+03 1.01978e+04 6.13272e+01 7.93547e+00 -8.71412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73118e+04 -1.78841e+04 -1.16857e+05 3.11726e+04 -8.56846e+04 Temperature Pressure (bar) Constr. rmsd 3.20155e+02 -3.99966e+01 1.94944e-04 DD step 2311999 load imb.: force 44.5% Step Time Lambda 2312000 46240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88574e+03 1.03364e+04 4.29300e+01 5.58252e+00 -8.73694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75310e+04 -1.77869e+04 -1.17417e+05 3.18969e+04 -8.55198e+04 Temperature Pressure (bar) Constr. rmsd 3.27594e+02 5.12392e+01 2.00079e-04 DD step 2312999 load imb.: force 43.2% Step Time Lambda 2313000 46260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37574e+03 1.03360e+04 4.16976e+01 2.00766e+00 -8.70780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75049e+04 -1.79009e+04 -1.16728e+05 3.15176e+04 -8.52108e+04 Temperature Pressure (bar) Constr. rmsd 3.23699e+02 2.68978e+01 1.90404e-04 DD step 2313999 load imb.: force 44.4% Step Time Lambda 2314000 46280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93042e+03 1.02583e+04 4.43030e+01 4.71213e+00 -8.72438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77206e+04 -1.75842e+04 -1.17311e+05 3.13330e+04 -8.59779e+04 Temperature Pressure (bar) Constr. rmsd 3.21803e+02 9.48625e+00 2.04254e-04 DD step 2314999 load imb.: force 44.9% Step Time Lambda 2315000 46300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01269e+03 1.02947e+04 4.39735e+01 8.03523e+00 -8.73705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71973e+04 -1.79315e+04 -1.17140e+05 3.11905e+04 -8.59494e+04 Temperature Pressure (bar) Constr. rmsd 3.20340e+02 1.03782e+01 1.89641e-04 DD step 2315999 load imb.: force 49.8% Step Time Lambda 2316000 46320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96682e+03 1.03760e+04 2.40176e+01 4.80037e+00 -8.73144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75987e+04 -1.78687e+04 -1.17410e+05 3.04898e+04 -8.69204e+04 Temperature Pressure (bar) Constr. rmsd 3.13142e+02 -2.00721e+01 1.86885e-04 DD step 2316999 load imb.: force 44.7% Step Time Lambda 2317000 46340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15723e+03 1.02519e+04 2.97331e+01 6.64289e+00 -8.75048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78203e+04 -1.78342e+04 -1.17714e+05 3.15008e+04 -8.62129e+04 Temperature Pressure (bar) Constr. rmsd 3.23526e+02 7.54690e+00 2.00198e-04 DD step 2317999 load imb.: force 42.8% Step Time Lambda 2318000 46360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07375e+03 1.03513e+04 2.15766e+01 1.23177e+01 -8.80969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76348e+04 -1.79652e+04 -1.18238e+05 3.10766e+04 -8.71612e+04 Temperature Pressure (bar) Constr. rmsd 3.19170e+02 4.98284e+01 1.82298e-04 DD step 2318999 load imb.: force 45.9% Step Time Lambda 2319000 46380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15015e+03 1.04278e+04 2.49024e+01 5.90485e+00 -8.73418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77017e+04 -1.79232e+04 -1.17358e+05 3.08885e+04 -8.64695e+04 Temperature Pressure (bar) Constr. rmsd 3.17238e+02 -6.49958e+01 1.89725e-04 DD step 2319999 load imb.: force 41.9% Step Time Lambda 2320000 46400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20773e+03 1.03304e+04 3.51225e+01 2.21015e+00 -8.80173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78589e+04 -1.79877e+04 -1.18288e+05 3.12603e+04 -8.70281e+04 Temperature Pressure (bar) Constr. rmsd 3.21056e+02 -8.35997e+01 2.00841e-04 DD step 2320999 load imb.: force 45.7% Step Time Lambda 2321000 46420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05461e+03 1.00902e+04 2.72442e+01 7.98637e-01 -8.79906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74138e+04 -1.76928e+04 -1.17924e+05 3.09058e+04 -8.70186e+04 Temperature Pressure (bar) Constr. rmsd 3.17415e+02 8.86247e+01 1.97932e-04 Writing checkpoint, step 2321650 at Tue Dec 2 15:22:06 2014 DD step 2321999 load imb.: force 45.0% Step Time Lambda 2322000 46440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04388e+03 1.02377e+04 2.56023e+01 6.10685e+00 -8.63648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80693e+04 -1.78831e+04 -1.17004e+05 3.08841e+04 -8.61197e+04 Temperature Pressure (bar) Constr. rmsd 3.17193e+02 -5.41578e+01 1.84635e-04 DD step 2322999 load imb.: force 48.0% Step Time Lambda 2323000 46460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05197e+03 1.03649e+04 3.23954e+01 6.93668e+00 -8.69044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75298e+04 -1.78079e+04 -1.16786e+05 3.13018e+04 -8.54841e+04 Temperature Pressure (bar) Constr. rmsd 3.21482e+02 -3.94464e+01 2.03634e-04 DD step 2323999 load imb.: force 43.1% Step Time Lambda 2324000 46480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07362e+03 1.00327e+04 4.40621e+01 9.99404e+00 -8.72360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72995e+04 -1.77404e+04 -1.17116e+05 3.13853e+04 -8.57302e+04 Temperature Pressure (bar) Constr. rmsd 3.22340e+02 -2.87415e+01 2.04541e-04 DD step 2324999 load imb.: force 44.3% Step Time Lambda 2325000 46500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12381e+03 1.03143e+04 2.99027e+01 6.07277e+00 -8.69254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70220e+04 -1.79538e+04 -1.16427e+05 3.11682e+04 -8.52589e+04 Temperature Pressure (bar) Constr. rmsd 3.20110e+02 -8.71826e+01 1.88195e-04 DD step 2325999 load imb.: force 43.7% Step Time Lambda 2326000 46520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13781e+03 1.03871e+04 3.00443e+01 7.78982e-01 -8.74062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75741e+04 -1.78512e+04 -1.17276e+05 3.11206e+04 -8.61551e+04 Temperature Pressure (bar) Constr. rmsd 3.19622e+02 2.60900e+01 1.87132e-04 DD step 2326999 load imb.: force 43.1% Step Time Lambda 2327000 46540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24018e+03 1.03316e+04 4.10212e+01 6.76816e+00 -8.69734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71927e+04 -1.78412e+04 -1.16388e+05 3.11876e+04 -8.52001e+04 Temperature Pressure (bar) Constr. rmsd 3.20310e+02 2.93891e+01 1.97764e-04 DD step 2327999 load imb.: force 45.8% Step Time Lambda 2328000 46560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23993e+03 1.01127e+04 2.34140e+01 7.78222e+00 -8.74638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67886e+04 -1.76904e+04 -1.16559e+05 3.11220e+04 -8.54369e+04 Temperature Pressure (bar) Constr. rmsd 3.19636e+02 -3.65835e+01 1.93039e-04 DD step 2328999 load imb.: force 44.9% Step Time Lambda 2329000 46580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22260e+03 1.02039e+04 2.12307e+01 4.21168e+00 -8.70004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77171e+04 -1.79732e+04 -1.17239e+05 3.17370e+04 -8.55018e+04 Temperature Pressure (bar) Constr. rmsd 3.25952e+02 4.09604e+01 2.01017e-04 DD step 2329999 load imb.: force 42.8% Step Time Lambda 2330000 46600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18398e+03 1.02319e+04 4.49454e+01 4.18499e+00 -8.72924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74453e+04 -1.77996e+04 -1.17072e+05 3.13018e+04 -8.57705e+04 Temperature Pressure (bar) Constr. rmsd 3.21483e+02 2.70023e+01 2.00333e-04 DD step 2330999 load imb.: force 41.4% Step Time Lambda 2331000 46620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10535e+03 1.01714e+04 2.85525e+01 5.42072e+00 -8.72259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74044e+04 -1.78553e+04 -1.17175e+05 3.15090e+04 -8.56660e+04 Temperature Pressure (bar) Constr. rmsd 3.23610e+02 -3.47622e+01 2.10509e-04 DD step 2331999 load imb.: force 42.1% Step Time Lambda 2332000 46640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15794e+03 1.04513e+04 4.84247e+01 9.94207e-01 -8.75274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77912e+04 -1.80090e+04 -1.17669e+05 3.06604e+04 -8.70086e+04 Temperature Pressure (bar) Constr. rmsd 3.14895e+02 -1.74918e+01 1.96963e-04 DD step 2332999 load imb.: force 47.0% Step Time Lambda 2333000 46660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91208e+03 1.03333e+04 3.46276e+01 2.61177e+00 -8.71733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73919e+04 -1.78148e+04 -1.17097e+05 3.09973e+04 -8.61000e+04 Temperature Pressure (bar) Constr. rmsd 3.18355e+02 3.70771e+01 1.97032e-04 DD step 2333999 load imb.: force 47.7% Step Time Lambda 2334000 46680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15192e+03 1.02008e+04 5.86456e+01 2.70032e+00 -8.78539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71705e+04 -1.77992e+04 -1.17410e+05 3.08963e+04 -8.65132e+04 Temperature Pressure (bar) Constr. rmsd 3.17318e+02 5.94747e+01 1.85439e-04 DD step 2334999 load imb.: force 48.4% Step Time Lambda 2335000 46700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21161e+03 1.01594e+04 2.83824e+01 1.02612e+01 -8.74479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75194e+04 -1.78395e+04 -1.17397e+05 3.07471e+04 -8.66502e+04 Temperature Pressure (bar) Constr. rmsd 3.15785e+02 4.96853e+01 1.98807e-04 DD step 2335999 load imb.: force 43.9% Step Time Lambda 2336000 46720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84415e+03 1.03843e+04 4.49463e+01 1.23063e+01 -8.72000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71928e+04 -1.77395e+04 -1.16847e+05 3.13877e+04 -8.54588e+04 Temperature Pressure (bar) Constr. rmsd 3.22365e+02 -2.48609e+00 1.89815e-04 DD step 2336999 load imb.: force 46.8% Step Time Lambda 2337000 46740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18655e+03 1.02282e+04 2.93456e+01 7.15945e+00 -8.71028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77487e+04 -1.80774e+04 -1.17478e+05 3.13195e+04 -8.61581e+04 Temperature Pressure (bar) Constr. rmsd 3.21664e+02 -2.40687e+01 1.96011e-04 DD step 2337999 load imb.: force 45.4% Step Time Lambda 2338000 46760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21045e+03 1.00145e+04 3.74309e+01 5.38395e+00 -8.79157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70877e+04 -1.77006e+04 -1.17436e+05 3.11402e+04 -8.62960e+04 Temperature Pressure (bar) Constr. rmsd 3.19823e+02 7.69180e+01 1.80098e-04 DD step 2338999 load imb.: force 44.8% Step Time Lambda 2339000 46780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22803e+03 1.03399e+04 4.92468e+01 8.82362e+00 -8.71944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77323e+04 -1.78880e+04 -1.17189e+05 3.05619e+04 -8.66268e+04 Temperature Pressure (bar) Constr. rmsd 3.13883e+02 2.10027e+01 1.97736e-04 DD step 2339999 load imb.: force 47.0% Step Time Lambda 2340000 46800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06859e+03 1.00690e+04 4.90617e+01 8.72140e+00 -8.78017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71296e+04 -1.76416e+04 -1.17378e+05 3.09462e+04 -8.64313e+04 Temperature Pressure (bar) Constr. rmsd 3.17830e+02 1.42378e+01 2.05244e-04 DD step 2340999 load imb.: force 49.2% Step Time Lambda 2341000 46820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01052e+03 1.02623e+04 4.02622e+01 3.20776e+00 -8.71429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77509e+04 -1.79613e+04 -1.17539e+05 3.08290e+04 -8.67098e+04 Temperature Pressure (bar) Constr. rmsd 3.16627e+02 1.68382e+01 1.90267e-04 DD step 2341999 load imb.: force 44.5% Step Time Lambda 2342000 46840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30465e+03 1.00981e+04 2.23194e+01 2.52837e+00 -8.77183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70920e+04 -1.78921e+04 -1.17275e+05 3.16402e+04 -8.56347e+04 Temperature Pressure (bar) Constr. rmsd 3.24958e+02 -1.11624e+01 2.01528e-04 DD step 2342999 load imb.: force 42.4% Step Time Lambda 2343000 46860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09936e+03 1.02476e+04 3.36863e+01 5.81187e+00 -8.74759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75992e+04 -1.78953e+04 -1.17584e+05 3.11094e+04 -8.64746e+04 Temperature Pressure (bar) Constr. rmsd 3.19506e+02 -4.38694e+01 1.88997e-04 DD step 2343999 load imb.: force 47.4% Step Time Lambda 2344000 46880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11955e+03 1.00753e+04 3.42518e+01 4.42547e+00 -8.72330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72161e+04 -1.76696e+04 -1.16885e+05 3.10218e+04 -8.58634e+04 Temperature Pressure (bar) Constr. rmsd 3.18607e+02 -1.09400e+02 1.97036e-04 DD step 2344999 load imb.: force 42.7% Step Time Lambda 2345000 46900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23262e+03 1.04725e+04 4.71661e+01 8.79280e+00 -8.72793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74269e+04 -1.79638e+04 -1.16909e+05 3.10913e+04 -8.58177e+04 Temperature Pressure (bar) Constr. rmsd 3.19321e+02 -1.92318e+02 2.12595e-04 DD step 2345999 load imb.: force 44.1% Step Time Lambda 2346000 46920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86754e+03 1.04259e+04 3.60883e+01 3.88718e+00 -8.69514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72618e+04 -1.77342e+04 -1.16614e+05 3.10929e+04 -8.55211e+04 Temperature Pressure (bar) Constr. rmsd 3.19337e+02 7.07835e+01 1.98123e-04 DD step 2346999 load imb.: force 43.9% Step Time Lambda 2347000 46940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93431e+03 1.01514e+04 2.36236e+01 1.10725e+01 -8.69892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74527e+04 -1.78605e+04 -1.17182e+05 3.15375e+04 -8.56444e+04 Temperature Pressure (bar) Constr. rmsd 3.23903e+02 -7.50105e+01 1.93194e-04 DD step 2347999 load imb.: force 49.1% Step Time Lambda 2348000 46960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17091e+03 1.05158e+04 4.28510e+01 9.86380e+00 -8.77417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74509e+04 -1.77982e+04 -1.17251e+05 3.15032e+04 -8.57481e+04 Temperature Pressure (bar) Constr. rmsd 3.23550e+02 1.82892e+01 2.04856e-04 DD step 2348999 load imb.: force 43.7% Step Time Lambda 2349000 46980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08675e+03 1.02036e+04 4.04938e+01 4.60536e+00 -8.70158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74138e+04 -1.78060e+04 -1.16900e+05 3.16105e+04 -8.52896e+04 Temperature Pressure (bar) Constr. rmsd 3.24653e+02 2.21887e+01 1.99643e-04 DD step 2349999 load imb.: force 43.8% Step Time Lambda 2350000 47000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98463e+03 1.02497e+04 5.26655e+01 9.06148e+00 -8.73165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78253e+04 -1.77507e+04 -1.17597e+05 3.09095e+04 -8.66870e+04 Temperature Pressure (bar) Constr. rmsd 3.17453e+02 -4.19001e+00 1.86379e-04 DD step 2350999 load imb.: force 44.8% Step Time Lambda 2351000 47020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14852e+03 1.01968e+04 4.79961e+01 4.90273e+00 -8.73481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71288e+04 -1.78332e+04 -1.16912e+05 3.08588e+04 -8.60530e+04 Temperature Pressure (bar) Constr. rmsd 3.16933e+02 2.61246e+01 1.95986e-04 DD step 2351999 load imb.: force 43.6% Step Time Lambda 2352000 47040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95326e+03 1.02180e+04 6.33123e+01 3.37849e+00 -8.78613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75340e+04 -1.79376e+04 -1.18095e+05 3.10717e+04 -8.70233e+04 Temperature Pressure (bar) Constr. rmsd 3.19119e+02 7.78722e+00 2.06755e-04 DD step 2352999 load imb.: force 44.5% Step Time Lambda 2353000 47060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24906e+03 1.03373e+04 3.62347e+01 1.77104e+00 -8.79976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76828e+04 -1.78810e+04 -1.17937e+05 3.12660e+04 -8.66710e+04 Temperature Pressure (bar) Constr. rmsd 3.21115e+02 7.08211e+00 1.97275e-04 DD step 2353999 load imb.: force 41.5% Step Time Lambda 2354000 47080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30692e+03 1.02696e+04 3.72593e+01 2.01753e+00 -8.76471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76188e+04 -1.79348e+04 -1.17585e+05 3.10202e+04 -8.65647e+04 Temperature Pressure (bar) Constr. rmsd 3.18591e+02 6.46008e+01 1.96002e-04 DD step 2354999 load imb.: force 43.9% Step Time Lambda 2355000 47100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28393e+03 1.02028e+04 5.31160e+01 1.37811e+00 -8.78973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69368e+04 -1.77484e+04 -1.17041e+05 3.12769e+04 -8.57645e+04 Temperature Pressure (bar) Constr. rmsd 3.21227e+02 3.64941e+01 2.02345e-04 DD step 2355999 load imb.: force 44.2% Step Time Lambda 2356000 47120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27443e+03 1.04756e+04 5.13044e+01 3.18923e+00 -8.73830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76013e+04 -1.78835e+04 -1.17063e+05 3.11622e+04 -8.59010e+04 Temperature Pressure (bar) Constr. rmsd 3.20049e+02 -1.90165e+01 1.97621e-04 DD step 2356999 load imb.: force 42.5% Step Time Lambda 2357000 47140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25308e+03 1.03044e+04 3.39227e+01 8.35703e+00 -8.74721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76654e+04 -1.79690e+04 -1.17507e+05 3.14644e+04 -8.60424e+04 Temperature Pressure (bar) Constr. rmsd 3.23152e+02 6.96998e+01 1.98233e-04 DD step 2357999 load imb.: force 47.8% Step Time Lambda 2358000 47160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.47644e+03 1.04378e+04 4.83105e+01 3.59249e+00 -8.76198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74240e+04 -1.78967e+04 -1.16974e+05 3.08400e+04 -8.61343e+04 Temperature Pressure (bar) Constr. rmsd 3.16740e+02 -7.38513e+01 1.89184e-04 DD step 2358999 load imb.: force 42.5% Step Time Lambda 2359000 47180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14514e+03 1.03238e+04 5.36124e+01 1.54546e+00 -8.72943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74318e+04 -1.76953e+04 -1.16897e+05 3.10656e+04 -8.58317e+04 Temperature Pressure (bar) Constr. rmsd 3.19057e+02 -1.72727e+01 1.95820e-04 DD step 2359999 load imb.: force 45.1% Step Time Lambda 2360000 47200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19891e+03 1.02119e+04 3.89068e+01 1.25151e+01 -8.77042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73260e+04 -1.78294e+04 -1.17397e+05 3.15315e+04 -8.58658e+04 Temperature Pressure (bar) Constr. rmsd 3.23842e+02 2.07463e+01 2.10577e-04 DD step 2360999 load imb.: force 45.0% Step Time Lambda 2361000 47220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09949e+03 1.03165e+04 4.09639e+01 2.72696e+00 -8.81269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66417e+04 -1.76462e+04 -1.16955e+05 3.12933e+04 -8.56618e+04 Temperature Pressure (bar) Constr. rmsd 3.21395e+02 9.87183e+01 2.02582e-04 DD step 2361999 load imb.: force 46.2% Step Time Lambda 2362000 47240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07854e+03 1.05102e+04 4.60465e+01 9.22508e+00 -8.75702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72294e+04 -1.79291e+04 -1.17085e+05 3.13958e+04 -8.56888e+04 Temperature Pressure (bar) Constr. rmsd 3.22448e+02 -5.20479e+01 1.86845e-04 DD step 2362999 load imb.: force 44.4% Step Time Lambda 2363000 47260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96850e+03 1.04818e+04 4.38351e+01 6.09429e+00 -8.73130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76614e+04 -1.79400e+04 -1.17414e+05 3.13658e+04 -8.60484e+04 Temperature Pressure (bar) Constr. rmsd 3.22140e+02 -7.74735e+01 2.00673e-04 DD step 2363999 load imb.: force 45.0% Step Time Lambda 2364000 47280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03793e+03 1.04142e+04 3.69958e+01 4.29652e+00 -8.75934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75346e+04 -1.80266e+04 -1.17661e+05 3.12629e+04 -8.63982e+04 Temperature Pressure (bar) Constr. rmsd 3.21083e+02 7.32499e+00 1.91443e-04 DD step 2364999 load imb.: force 46.4% Step Time Lambda 2365000 47300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21070e+03 1.03631e+04 5.57414e+01 5.70040e+00 -8.75500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76015e+04 -1.79252e+04 -1.17441e+05 3.12888e+04 -8.61526e+04 Temperature Pressure (bar) Constr. rmsd 3.21348e+02 -4.59075e+01 1.99323e-04 DD step 2365999 load imb.: force 47.1% Step Time Lambda 2366000 47320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24522e+03 1.03501e+04 5.93137e+01 2.57159e+00 -8.75930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70296e+04 -1.78942e+04 -1.16860e+05 3.12446e+04 -8.56150e+04 Temperature Pressure (bar) Constr. rmsd 3.20895e+02 -3.12709e+01 2.01374e-04 DD step 2366999 load imb.: force 43.3% Step Time Lambda 2367000 47340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27234e+03 1.02310e+04 3.58760e+01 3.79931e+00 -8.73546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72094e+04 -1.78080e+04 -1.16829e+05 3.11432e+04 -8.56858e+04 Temperature Pressure (bar) Constr. rmsd 3.19853e+02 -3.05236e+01 1.97174e-04 DD step 2367999 load imb.: force 45.1% Step Time Lambda 2368000 47360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02241e+03 1.01903e+04 4.44858e+01 2.84519e+00 -8.76623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72123e+04 -1.77098e+04 -1.17324e+05 3.13518e+04 -8.59726e+04 Temperature Pressure (bar) Constr. rmsd 3.21996e+02 1.45725e+01 1.93173e-04 DD step 2368999 load imb.: force 44.1% Step Time Lambda 2369000 47380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99146e+03 1.03740e+04 3.93517e+01 8.70551e+00 -8.74178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78368e+04 -1.79536e+04 -1.17795e+05 3.09820e+04 -8.68127e+04 Temperature Pressure (bar) Constr. rmsd 3.18198e+02 1.64634e+01 1.95627e-04 DD step 2369999 load imb.: force 48.4% Step Time Lambda 2370000 47400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86761e+03 1.04561e+04 1.58575e+01 3.03678e+00 -8.70696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75095e+04 -1.77729e+04 -1.17009e+05 3.10552e+04 -8.59542e+04 Temperature Pressure (bar) Constr. rmsd 3.18950e+02 -2.26546e+01 2.02897e-04 DD step 2370999 load imb.: force 44.6% Step Time Lambda 2371000 47420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04790e+03 1.04369e+04 3.17052e+01 5.00244e+00 -8.73256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74924e+04 -1.78362e+04 -1.17133e+05 3.12110e+04 -8.59217e+04 Temperature Pressure (bar) Constr. rmsd 3.20550e+02 -6.00150e+01 1.92950e-04 DD step 2371999 load imb.: force 47.2% Step Time Lambda 2372000 47440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26106e+03 1.04055e+04 4.82435e+01 3.08237e+00 -8.74755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78612e+04 -1.80548e+04 -1.17674e+05 3.13695e+04 -8.63042e+04 Temperature Pressure (bar) Constr. rmsd 3.22177e+02 -4.33698e+01 2.12214e-04 DD step 2372999 load imb.: force 41.4% Step Time Lambda 2373000 47460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37413e+03 1.02256e+04 3.04366e+01 2.79967e+00 -8.77336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71890e+04 -1.79703e+04 -1.17260e+05 3.11920e+04 -8.60679e+04 Temperature Pressure (bar) Constr. rmsd 3.20355e+02 5.06871e+01 2.05171e-04 DD step 2373999 load imb.: force 43.4% Step Time Lambda 2374000 47480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23269e+03 1.02637e+04 4.16217e+01 2.13095e+00 -8.78206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80666e+04 -1.78857e+04 -1.18233e+05 3.12346e+04 -8.69981e+04 Temperature Pressure (bar) Constr. rmsd 3.20792e+02 -2.16010e+01 1.87713e-04 DD step 2374999 load imb.: force 43.5% Step Time Lambda 2375000 47500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16274e+03 1.04956e+04 7.55652e+01 4.44852e+00 -8.80211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80958e+04 -1.79319e+04 -1.18310e+05 3.09347e+04 -8.73757e+04 Temperature Pressure (bar) Constr. rmsd 3.17712e+02 1.95010e+01 1.92178e-04 DD step 2375999 load imb.: force 46.4% Step Time Lambda 2376000 47520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33782e+03 1.05419e+04 2.78004e+01 4.63865e+00 -8.74280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79529e+04 -1.79059e+04 -1.17375e+05 3.16722e+04 -8.57024e+04 Temperature Pressure (bar) Constr. rmsd 3.25287e+02 7.03337e+01 2.00973e-04 DD step 2376999 load imb.: force 40.7% Step Time Lambda 2377000 47540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83805e+03 1.04111e+04 3.14068e+01 3.06074e+00 -8.72568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79881e+04 -1.78177e+04 -1.17779e+05 3.12022e+04 -8.65769e+04 Temperature Pressure (bar) Constr. rmsd 3.20459e+02 -1.85041e+01 1.98163e-04 DD step 2377999 load imb.: force 43.1% Step Time Lambda 2378000 47560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23888e+03 1.04481e+04 3.46431e+01 1.01356e+01 -8.72030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80530e+04 -1.78992e+04 -1.17424e+05 3.08806e+04 -8.65429e+04 Temperature Pressure (bar) Constr. rmsd 3.17157e+02 4.30489e+01 2.01037e-04 DD step 2378999 load imb.: force 43.6% Step Time Lambda 2379000 47580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33089e+03 1.04362e+04 4.05359e+01 1.16486e+01 -8.76904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78731e+04 -1.79638e+04 -1.17708e+05 3.16320e+04 -8.60759e+04 Temperature Pressure (bar) Constr. rmsd 3.24873e+02 9.33205e+00 2.03310e-04 DD step 2379999 load imb.: force 42.3% Step Time Lambda 2380000 47600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17947e+03 1.02907e+04 4.76289e+01 2.92334e+00 -8.76379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74713e+04 -1.78840e+04 -1.17472e+05 3.05933e+04 -8.68791e+04 Temperature Pressure (bar) Constr. rmsd 3.14206e+02 -9.35889e+01 1.93866e-04 DD step 2380999 load imb.: force 46.2% Step Time Lambda 2381000 47620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07253e+03 1.03939e+04 4.72940e+01 6.18744e+00 -8.72668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77195e+04 -1.79430e+04 -1.17409e+05 3.14935e+04 -8.59159e+04 Temperature Pressure (bar) Constr. rmsd 3.23452e+02 -6.55928e+01 1.98385e-04 DD step 2381999 load imb.: force 46.7% Step Time Lambda 2382000 47640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06746e+03 1.03516e+04 4.35189e+01 4.42218e+00 -8.73882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78823e+04 -1.79210e+04 -1.17724e+05 3.09227e+04 -8.68018e+04 Temperature Pressure (bar) Constr. rmsd 3.17588e+02 7.96292e+01 1.91353e-04 DD step 2382999 load imb.: force 45.4% Step Time Lambda 2383000 47660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28070e+03 1.03438e+04 4.02170e+01 2.34471e+00 -8.75460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79188e+04 -1.78876e+04 -1.17685e+05 3.10823e+04 -8.66030e+04 Temperature Pressure (bar) Constr. rmsd 3.19228e+02 3.14220e+01 1.96733e-04 DD step 2383999 load imb.: force 44.2% Step Time Lambda 2384000 47680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92374e+03 1.03727e+04 5.95803e+01 3.65010e+00 -8.73936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72180e+04 -1.77066e+04 -1.16959e+05 3.07107e+04 -8.62479e+04 Temperature Pressure (bar) Constr. rmsd 3.15411e+02 -9.90899e+01 1.95223e-04 DD step 2384999 load imb.: force 42.7% Step Time Lambda 2385000 47700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93963e+03 1.04969e+04 2.15600e+01 2.21965e+00 -8.75595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77186e+04 -1.78112e+04 -1.17629e+05 3.10664e+04 -8.65626e+04 Temperature Pressure (bar) Constr. rmsd 3.19065e+02 -3.36229e+01 1.91331e-04 DD step 2385999 load imb.: force 44.4% Step Time Lambda 2386000 47720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07940e+03 1.03508e+04 3.37695e+01 3.29452e+00 -8.73410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71645e+04 -1.77862e+04 -1.16824e+05 3.16143e+04 -8.52102e+04 Temperature Pressure (bar) Constr. rmsd 3.24692e+02 -5.46535e+01 2.06946e-04 DD step 2386999 load imb.: force 44.2% Step Time Lambda 2387000 47740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05053e+03 1.04355e+04 3.32264e+01 8.26042e+00 -8.77215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79435e+04 -1.80234e+04 -1.18161e+05 3.10259e+04 -8.71350e+04 Temperature Pressure (bar) Constr. rmsd 3.18649e+02 -1.10628e+01 2.16727e-04 DD step 2387999 load imb.: force 42.4% Step Time Lambda 2388000 47760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06421e+03 1.03500e+04 3.79752e+01 3.42250e+00 -8.73920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76106e+04 -1.78112e+04 -1.17358e+05 3.13333e+04 -8.60249e+04 Temperature Pressure (bar) Constr. rmsd 3.21806e+02 -6.06441e+01 1.85005e-04 DD step 2388999 load imb.: force 44.7% Step Time Lambda 2389000 47780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05565e+03 1.03217e+04 2.05073e+01 3.90139e+00 -8.74463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76154e+04 -1.77046e+04 -1.17365e+05 3.16824e+04 -8.56821e+04 Temperature Pressure (bar) Constr. rmsd 3.25391e+02 5.33113e+01 1.91343e-04 DD step 2389999 load imb.: force 42.5% Step Time Lambda 2390000 47800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33586e+03 1.03547e+04 4.18481e+01 3.76799e+00 -8.70337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80971e+04 -1.78855e+04 -1.17280e+05 3.11897e+04 -8.60903e+04 Temperature Pressure (bar) Constr. rmsd 3.20331e+02 6.53988e+01 1.84066e-04 DD step 2390999 load imb.: force 43.5% Step Time Lambda 2391000 47820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04623e+03 1.04851e+04 1.96496e+01 2.79944e+00 -8.79433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74640e+04 -1.76983e+04 -1.17552e+05 3.10082e+04 -8.65437e+04 Temperature Pressure (bar) Constr. rmsd 3.18467e+02 -5.79102e+01 1.95973e-04 DD step 2391999 load imb.: force 47.2% Step Time Lambda 2392000 47840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10741e+03 1.03514e+04 4.39554e+01 5.77479e+00 -8.72313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76551e+04 -1.78846e+04 -1.17262e+05 3.18665e+04 -8.53959e+04 Temperature Pressure (bar) Constr. rmsd 3.27282e+02 9.77173e+00 2.05231e-04 DD step 2392999 load imb.: force 48.0% Step Time Lambda 2393000 47860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09218e+03 1.03776e+04 2.65792e+01 3.27713e+00 -8.78547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78737e+04 -1.79320e+04 -1.18161e+05 3.09352e+04 -8.72256e+04 Temperature Pressure (bar) Constr. rmsd 3.17717e+02 4.76538e+01 1.80959e-04 DD step 2393999 load imb.: force 42.7% Step Time Lambda 2394000 47880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30220e+03 1.03435e+04 3.24271e+01 1.02793e+01 -8.71236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75857e+04 -1.78461e+04 -1.16867e+05 3.13931e+04 -8.54738e+04 Temperature Pressure (bar) Constr. rmsd 3.22420e+02 7.08717e+01 1.94120e-04 DD step 2394999 load imb.: force 47.7% Step Time Lambda 2395000 47900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29183e+03 1.03891e+04 2.90186e+01 8.35013e+00 -8.75716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78516e+04 -1.79411e+04 -1.17646e+05 3.09279e+04 -8.67181e+04 Temperature Pressure (bar) Constr. rmsd 3.17642e+02 3.38229e+01 1.85322e-04 DD step 2395999 load imb.: force 46.0% Step Time Lambda 2396000 47920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25486e+03 1.02619e+04 2.22129e+01 5.75951e+00 -8.76111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77833e+04 -1.78251e+04 -1.17675e+05 3.09656e+04 -8.67091e+04 Temperature Pressure (bar) Constr. rmsd 3.18029e+02 1.01491e+02 1.95892e-04 DD step 2396999 load imb.: force 45.0% Step Time Lambda 2397000 47940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34681e+03 1.02477e+04 2.94034e+01 1.05349e+00 -8.77013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74139e+04 -1.77530e+04 -1.17243e+05 3.17968e+04 -8.54465e+04 Temperature Pressure (bar) Constr. rmsd 3.26566e+02 7.41228e+01 1.99940e-04 DD step 2397999 load imb.: force 47.6% Step Time Lambda 2398000 47960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32165e+03 1.04922e+04 4.52189e+01 3.26522e+00 -8.76560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77539e+04 -1.79748e+04 -1.17522e+05 3.12972e+04 -8.62251e+04 Temperature Pressure (bar) Constr. rmsd 3.21435e+02 6.66343e+00 2.04436e-04 DD step 2398999 load imb.: force 47.0% Step Time Lambda 2399000 47980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20362e+03 1.03606e+04 3.92436e+01 1.57417e+00 -8.77815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79147e+04 -1.80211e+04 -1.18112e+05 3.08622e+04 -8.72501e+04 Temperature Pressure (bar) Constr. rmsd 3.16967e+02 3.20296e+01 1.86679e-04 DD step 2399999 load imb.: force 45.1% Step Time Lambda 2400000 48000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86852e+03 1.01575e+04 3.90427e+01 2.74422e+00 -8.78357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68516e+04 -1.76364e+04 -1.17256e+05 3.08277e+04 -8.64282e+04 Temperature Pressure (bar) Constr. rmsd 3.16613e+02 1.26979e+01 1.81765e-04 DD step 2400999 load imb.: force 44.1% Step Time Lambda 2401000 48020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22245e+03 1.04002e+04 2.70521e+01 3.71022e+00 -8.74513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76563e+04 -1.78560e+04 -1.17310e+05 3.13002e+04 -8.60100e+04 Temperature Pressure (bar) Constr. rmsd 3.21466e+02 4.02825e+01 2.18006e-04 DD step 2401999 load imb.: force 53.0% Step Time Lambda 2402000 48040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05509e+03 1.04793e+04 3.76678e+01 4.98417e+00 -8.75441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76649e+04 -1.79161e+04 -1.17548e+05 3.10276e+04 -8.65205e+04 Temperature Pressure (bar) Constr. rmsd 3.18666e+02 2.84341e+01 1.94025e-04 DD step 2402999 load imb.: force 47.5% Step Time Lambda 2403000 48060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85033e+03 1.03257e+04 4.22410e+01 8.13437e+00 -8.71634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77613e+04 -1.77856e+04 -1.17484e+05 3.08705e+04 -8.66134e+04 Temperature Pressure (bar) Constr. rmsd 3.17053e+02 6.51868e+01 1.94661e-04 DD step 2403999 load imb.: force 51.2% Step Time Lambda 2404000 48080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02047e+03 1.04140e+04 4.64062e+01 1.06231e+01 -8.75026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76224e+04 -1.76770e+04 -1.17310e+05 3.18151e+04 -8.54954e+04 Temperature Pressure (bar) Constr. rmsd 3.26754e+02 5.54817e-01 1.99410e-04 DD step 2404999 load imb.: force 42.7% Step Time Lambda 2405000 48100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36028e+03 1.03487e+04 5.25590e+01 1.96925e+00 -8.81314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71984e+04 -1.78544e+04 -1.17421e+05 3.08900e+04 -8.65307e+04 Temperature Pressure (bar) Constr. rmsd 3.17253e+02 -1.91182e+01 1.96823e-04 DD step 2405999 load imb.: force 47.7% Step Time Lambda 2406000 48120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11370e+03 1.02702e+04 2.46188e+01 3.47558e+00 -8.70632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74375e+04 -1.76720e+04 -1.16761e+05 3.10521e+04 -8.57086e+04 Temperature Pressure (bar) Constr. rmsd 3.18918e+02 2.71212e+01 1.96399e-04 DD step 2406999 load imb.: force 45.1% Step Time Lambda 2407000 48140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12431e+03 1.04322e+04 4.49531e+01 7.67432e+00 -8.73704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81141e+04 -1.78866e+04 -1.17762e+05 3.11796e+04 -8.65822e+04 Temperature Pressure (bar) Constr. rmsd 3.20227e+02 -2.22999e+00 1.96466e-04 DD step 2407999 load imb.: force 45.4% Step Time Lambda 2408000 48160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13236e+03 1.03772e+04 3.74857e+01 4.26378e+00 -8.74510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81170e+04 -1.78133e+04 -1.17830e+05 3.05932e+04 -8.72368e+04 Temperature Pressure (bar) Constr. rmsd 3.14205e+02 -3.11340e+01 1.83627e-04 DD step 2408999 load imb.: force 43.0% Step Time Lambda 2409000 48180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02819e+03 1.01623e+04 2.28227e+01 1.64986e+00 -8.80895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72517e+04 -1.76390e+04 -1.17765e+05 3.10899e+04 -8.66754e+04 Temperature Pressure (bar) Constr. rmsd 3.19306e+02 1.03867e+01 1.90542e-04 DD step 2409999 load imb.: force 46.3% Step Time Lambda 2410000 48200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00689e+03 1.03338e+04 2.11511e+01 3.49554e+00 -8.78120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69970e+04 -1.76730e+04 -1.17117e+05 3.13675e+04 -8.57491e+04 Temperature Pressure (bar) Constr. rmsd 3.22157e+02 -1.33823e+01 1.92427e-04 DD step 2410999 load imb.: force 44.1% Step Time Lambda 2411000 48220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19854e+03 1.01655e+04 4.23951e+01 6.55369e+00 -8.77090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75939e+04 -1.77116e+04 -1.17602e+05 3.08639e+04 -8.67376e+04 Temperature Pressure (bar) Constr. rmsd 3.16985e+02 -6.97447e+01 2.01141e-04 DD step 2411999 load imb.: force 42.7% Step Time Lambda 2412000 48240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20855e+03 1.03985e+04 3.04640e+01 2.51783e+00 -8.78774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75192e+04 -1.78509e+04 -1.17607e+05 3.12848e+04 -8.63227e+04 Temperature Pressure (bar) Constr. rmsd 3.21307e+02 -3.97616e+01 2.05264e-04 DD step 2412999 load imb.: force 42.9% Step Time Lambda 2413000 48260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07342e+03 1.04340e+04 1.93206e+01 4.77823e+00 -8.70402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72567e+04 -1.77212e+04 -1.16487e+05 3.11156e+04 -8.53710e+04 Temperature Pressure (bar) Constr. rmsd 3.19570e+02 -8.12433e+01 2.06566e-04 DD step 2413999 load imb.: force 42.8% Step Time Lambda 2414000 48280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19898e+03 1.03189e+04 2.44581e+01 6.63978e+00 -8.78220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70882e+04 -1.76807e+04 -1.17042e+05 3.10381e+04 -8.60039e+04 Temperature Pressure (bar) Constr. rmsd 3.18774e+02 -1.53372e+01 1.86645e-04 DD step 2414999 load imb.: force 43.8% Step Time Lambda 2415000 48300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03176e+03 1.05610e+04 4.50158e+01 2.75405e+00 -8.72293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73023e+04 -1.78813e+04 -1.16772e+05 3.10943e+04 -8.56780e+04 Temperature Pressure (bar) Constr. rmsd 3.19351e+02 -1.72421e+01 2.15833e-04 DD step 2415999 load imb.: force 43.7% Step Time Lambda 2416000 48320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00866e+03 1.04947e+04 4.59792e+01 2.25800e+00 -8.76865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79871e+04 -1.78070e+04 -1.17929e+05 3.11964e+04 -8.67326e+04 Temperature Pressure (bar) Constr. rmsd 3.20400e+02 4.15520e+01 1.97567e-04 DD step 2416999 load imb.: force 45.1% Step Time Lambda 2417000 48340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08568e+03 1.04653e+04 2.60414e+01 4.87655e+00 -8.71228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76181e+04 -1.79238e+04 -1.17083e+05 3.17157e+04 -8.53672e+04 Temperature Pressure (bar) Constr. rmsd 3.25733e+02 -3.56861e+01 2.11701e-04 DD step 2417999 load imb.: force 44.8% Step Time Lambda 2418000 48360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95806e+03 1.03986e+04 3.12641e+01 9.11892e+00 -8.77354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75474e+04 -1.79182e+04 -1.17804e+05 3.13637e+04 -8.64404e+04 Temperature Pressure (bar) Constr. rmsd 3.22118e+02 -7.17337e+01 2.05324e-04 DD step 2418999 load imb.: force 45.2% Step Time Lambda 2419000 48380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11495e+03 1.03626e+04 4.74772e+01 6.29604e+00 -8.74426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70445e+04 -1.78588e+04 -1.16815e+05 3.13725e+04 -8.54421e+04 Temperature Pressure (bar) Constr. rmsd 3.22208e+02 5.26240e+01 1.84081e-04 DD step 2419999 load imb.: force 44.7% Step Time Lambda 2420000 48400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08485e+03 1.03508e+04 4.58224e+01 1.13670e+01 -8.80969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75009e+04 -1.77090e+04 -1.17814e+05 3.16158e+04 -8.61982e+04 Temperature Pressure (bar) Constr. rmsd 3.24707e+02 -4.31248e+00 1.96848e-04 DD step 2420999 load imb.: force 44.7% Step Time Lambda 2421000 48420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02322e+03 1.00681e+04 4.84214e+01 4.49807e+00 -8.75763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74669e+04 -1.76394e+04 -1.17538e+05 3.09012e+04 -8.66371e+04 Temperature Pressure (bar) Constr. rmsd 3.17368e+02 -3.39291e+01 1.89356e-04 DD step 2421999 load imb.: force 47.5% Step Time Lambda 2422000 48440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08212e+03 9.98467e+03 3.41123e+01 3.82076e+00 -8.77252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73940e+04 -1.77656e+04 -1.17780e+05 3.09849e+04 -8.67951e+04 Temperature Pressure (bar) Constr. rmsd 3.18228e+02 2.16709e+01 2.02245e-04 DD step 2422999 load imb.: force 48.4% Step Time Lambda 2423000 48460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09339e+03 1.03130e+04 3.33410e+01 2.32190e+00 -8.74520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73514e+04 -1.78593e+04 -1.17221e+05 3.15764e+04 -8.56443e+04 Temperature Pressure (bar) Constr. rmsd 3.24303e+02 4.43976e+01 2.06224e-04 DD step 2423999 load imb.: force 44.4% Step Time Lambda 2424000 48480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10719e+03 1.02810e+04 4.26677e+01 5.19582e+00 -8.70490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75815e+04 -1.78935e+04 -1.17088e+05 3.10157e+04 -8.60723e+04 Temperature Pressure (bar) Constr. rmsd 3.18544e+02 -9.66665e+01 1.92426e-04 DD step 2424999 load imb.: force 43.7% Step Time Lambda 2425000 48500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99130e+03 1.03140e+04 1.75687e+01 1.34990e+00 -8.73893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73016e+04 -1.76679e+04 -1.17035e+05 3.14197e+04 -8.56150e+04 Temperature Pressure (bar) Constr. rmsd 3.22693e+02 -1.22930e+01 2.01556e-04 DD step 2425999 load imb.: force 43.3% Step Time Lambda 2426000 48520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44762e+03 1.02372e+04 2.71113e+01 1.57063e+00 -8.74467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68063e+04 -1.79219e+04 -1.16461e+05 3.13492e+04 -8.51122e+04 Temperature Pressure (bar) Constr. rmsd 3.21969e+02 8.82204e+01 1.86857e-04 DD step 2426999 load imb.: force 45.5% Step Time Lambda 2427000 48540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30023e+03 1.02381e+04 2.97410e+01 9.83108e-01 -8.74017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72857e+04 -1.77399e+04 -1.16858e+05 3.09861e+04 -8.58721e+04 Temperature Pressure (bar) Constr. rmsd 3.18240e+02 -8.52046e+00 2.02241e-04 DD step 2427999 load imb.: force 46.6% Step Time Lambda 2428000 48560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82287e+03 1.05424e+04 3.62747e+01 4.18592e+00 -8.72047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80461e+04 -1.79840e+04 -1.17829e+05 3.12256e+04 -8.66036e+04 Temperature Pressure (bar) Constr. rmsd 3.20699e+02 4.74224e+01 1.98309e-04 DD step 2428999 load imb.: force 44.6% Step Time Lambda 2429000 48580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12502e+03 1.04816e+04 3.19779e+01 6.32392e+00 -8.76311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75444e+04 -1.77717e+04 -1.17302e+05 3.10185e+04 -8.62839e+04 Temperature Pressure (bar) Constr. rmsd 3.18572e+02 5.89528e+01 1.96713e-04 DD step 2429999 load imb.: force 45.8% Step Time Lambda 2430000 48600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96560e+03 1.06551e+04 3.66862e+01 7.24130e+00 -8.71282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75952e+04 -1.80229e+04 -1.17082e+05 3.11690e+04 -8.59127e+04 Temperature Pressure (bar) Constr. rmsd 3.20118e+02 -4.09880e+01 1.95556e-04 DD step 2430999 load imb.: force 44.4% Step Time Lambda 2431000 48620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03825e+03 1.03868e+04 2.97597e+01 1.32606e+00 -8.79001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76870e+04 -1.78613e+04 -1.17992e+05 3.11807e+04 -8.68117e+04 Temperature Pressure (bar) Constr. rmsd 3.20238e+02 -5.34297e+01 1.93263e-04 DD step 2431999 load imb.: force 47.5% Step Time Lambda 2432000 48640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05200e+03 1.02847e+04 2.14004e+01 7.32463e+00 -8.73178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74256e+04 -1.78492e+04 -1.17227e+05 3.18557e+04 -8.53715e+04 Temperature Pressure (bar) Constr. rmsd 3.27172e+02 -1.16213e+02 1.97017e-04 DD step 2432999 load imb.: force 47.2% Step Time Lambda 2433000 48660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31111e+03 1.02726e+04 3.09252e+01 1.01816e+01 -8.81104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73975e+04 -1.79879e+04 -1.17871e+05 3.12930e+04 -8.65779e+04 Temperature Pressure (bar) Constr. rmsd 3.21392e+02 -5.68146e+00 1.84925e-04 DD step 2433999 load imb.: force 48.1% Step Time Lambda 2434000 48680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21740e+03 1.03765e+04 3.13990e+01 7.75291e+00 -8.74803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67907e+04 -1.78142e+04 -1.16452e+05 3.11845e+04 -8.52676e+04 Temperature Pressure (bar) Constr. rmsd 3.20278e+02 -2.62529e+01 1.85707e-04 DD step 2434999 load imb.: force 47.8% Step Time Lambda 2435000 48700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00418e+03 1.01963e+04 4.12210e+01 5.93923e+00 -8.78663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72173e+04 -1.77551e+04 -1.17591e+05 3.10922e+04 -8.64989e+04 Temperature Pressure (bar) Constr. rmsd 3.19329e+02 3.21835e+01 1.87857e-04 DD step 2435999 load imb.: force 48.4% Step Time Lambda 2436000 48720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40248e+03 1.01218e+04 3.34525e+01 4.79912e+00 -8.78542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73936e+04 -1.78997e+04 -1.17585e+05 3.09633e+04 -8.66216e+04 Temperature Pressure (bar) Constr. rmsd 3.18006e+02 -1.03085e+02 1.90847e-04 DD step 2436999 load imb.: force 41.1% Step Time Lambda 2437000 48740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18120e+03 1.05484e+04 3.77114e+01 6.54612e+00 -8.77248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72214e+04 -1.79273e+04 -1.17100e+05 3.12328e+04 -8.58669e+04 Temperature Pressure (bar) Constr. rmsd 3.20774e+02 1.69416e+01 2.04403e-04 DD step 2437999 load imb.: force 43.9% Step Time Lambda 2438000 48760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94802e+03 1.04585e+04 5.32273e+01 5.37694e+00 -8.79957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78266e+04 -1.79412e+04 -1.18298e+05 3.12406e+04 -8.70578e+04 Temperature Pressure (bar) Constr. rmsd 3.20854e+02 -9.25876e+01 2.03382e-04 DD step 2438999 load imb.: force 42.7% Step Time Lambda 2439000 48780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07615e+03 1.03115e+04 2.75165e+01 5.01640e+00 -8.75546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71436e+04 -1.78708e+04 -1.17149e+05 3.17412e+04 -8.54076e+04 Temperature Pressure (bar) Constr. rmsd 3.25995e+02 -6.69836e+01 1.96777e-04 DD step 2439999 load imb.: force 42.2% Step Time Lambda 2440000 48800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38537e+03 1.03535e+04 3.65750e+01 1.01811e+01 -8.76681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75441e+04 -1.77641e+04 -1.17191e+05 3.12688e+04 -8.59218e+04 Temperature Pressure (bar) Constr. rmsd 3.21143e+02 4.77912e+01 1.85629e-04 DD step 2440999 load imb.: force 42.5% Step Time Lambda 2441000 48820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89278e+03 1.05687e+04 2.54087e+01 2.04939e+00 -8.75861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76280e+04 -1.77858e+04 -1.17511e+05 3.11241e+04 -8.63868e+04 Temperature Pressure (bar) Constr. rmsd 3.19657e+02 -1.68790e+01 1.91948e-04 DD step 2441999 load imb.: force 44.3% Step Time Lambda 2442000 48840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21163e+03 1.03986e+04 5.19010e+01 2.63710e+00 -8.75864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72224e+04 -1.78873e+04 -1.17031e+05 3.11179e+04 -8.59134e+04 Temperature Pressure (bar) Constr. rmsd 3.19594e+02 -3.84189e+01 1.97537e-04 DD step 2442999 load imb.: force 44.6% Step Time Lambda 2443000 48860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05751e+03 1.03201e+04 3.57851e+01 1.04812e+00 -8.74436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73014e+04 -1.79409e+04 -1.17271e+05 3.17043e+04 -8.55672e+04 Temperature Pressure (bar) Constr. rmsd 3.25616e+02 -2.92860e+00 2.04976e-04 DD step 2443999 load imb.: force 45.7% Step Time Lambda 2444000 48880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12329e+03 1.03664e+04 3.51686e+01 3.32554e+00 -8.73386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68555e+04 -1.79796e+04 -1.16646e+05 3.14493e+04 -8.51962e+04 Temperature Pressure (bar) Constr. rmsd 3.22997e+02 -1.72501e+01 1.99521e-04 DD step 2444999 load imb.: force 45.4% Step Time Lambda 2445000 48900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92814e+03 1.02519e+04 2.93736e+01 7.35642e+00 -8.72993e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71555e+04 -1.78273e+04 -1.17065e+05 3.10971e+04 -8.59683e+04 Temperature Pressure (bar) Constr. rmsd 3.19380e+02 8.84593e+00 1.89221e-04 DD step 2445999 load imb.: force 43.4% Step Time Lambda 2446000 48920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02399e+03 1.04130e+04 3.18144e+01 1.20488e+00 -8.70852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76509e+04 -1.79500e+04 -1.17216e+05 3.16186e+04 -8.55975e+04 Temperature Pressure (bar) Constr. rmsd 3.24736e+02 1.34690e+02 1.93094e-04 DD step 2446999 load imb.: force 43.2% Step Time Lambda 2447000 48940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16593e+03 1.03018e+04 3.65405e+01 1.08594e+01 -8.78566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72434e+04 -1.76517e+04 -1.17237e+05 3.13606e+04 -8.58760e+04 Temperature Pressure (bar) Constr. rmsd 3.22086e+02 -5.35781e+01 1.88375e-04 DD step 2447999 load imb.: force 49.8% Step Time Lambda 2448000 48960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29509e+03 1.04888e+04 3.39018e+01 5.02423e+00 -8.70463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.84462e+04 -1.81058e+04 -1.17776e+05 3.15423e+04 -8.62333e+04 Temperature Pressure (bar) Constr. rmsd 3.23952e+02 2.49081e+01 1.97724e-04 DD step 2448999 load imb.: force 47.5% Step Time Lambda 2449000 48980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87696e+03 1.03035e+04 3.64594e+01 5.55325e+00 -8.66262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77385e+04 -1.76855e+04 -1.16828e+05 3.11654e+04 -8.56624e+04 Temperature Pressure (bar) Constr. rmsd 3.20081e+02 -2.80127e+01 2.01402e-04 DD step 2449999 load imb.: force 43.5% Step Time Lambda 2450000 49000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24897e+03 1.01808e+04 3.99331e+01 8.19619e+00 -8.73636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74278e+04 -1.78320e+04 -1.17146e+05 3.16653e+04 -8.54802e+04 Temperature Pressure (bar) Constr. rmsd 3.25216e+02 -3.02395e+00 2.06382e-04 DD step 2450999 load imb.: force 49.5% Step Time Lambda 2451000 49020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93565e+03 1.01830e+04 3.24360e+01 8.88522e+00 -8.79636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66845e+04 -1.76863e+04 -1.17174e+05 3.12359e+04 -8.59385e+04 Temperature Pressure (bar) Constr. rmsd 3.20805e+02 3.20802e+01 2.00446e-04 DD step 2451999 load imb.: force 42.6% Step Time Lambda 2452000 49040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00428e+03 1.03380e+04 3.46214e+01 2.57100e+00 -8.74438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73697e+04 -1.76469e+04 -1.17081e+05 3.10533e+04 -8.60276e+04 Temperature Pressure (bar) Constr. rmsd 3.18930e+02 2.37049e+01 2.02689e-04 DD step 2452999 load imb.: force 45.1% Step Time Lambda 2453000 49060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38875e+03 1.04011e+04 3.85767e+01 4.91249e+00 -8.75474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76235e+04 -1.80604e+04 -1.17398e+05 3.13433e+04 -8.60545e+04 Temperature Pressure (bar) Constr. rmsd 3.21909e+02 7.39875e+01 1.81382e-04 DD step 2453999 load imb.: force 46.9% Step Time Lambda 2454000 49080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05316e+03 1.04189e+04 2.93188e+01 5.06577e+00 -8.75337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77693e+04 -1.79704e+04 -1.17767e+05 3.09386e+04 -8.68283e+04 Temperature Pressure (bar) Constr. rmsd 3.17753e+02 -5.57099e+01 1.87016e-04 DD step 2454999 load imb.: force 44.4% Step Time Lambda 2455000 49100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98523e+03 1.06136e+04 3.34172e+01 4.81639e+00 -8.74220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78512e+04 -1.79214e+04 -1.17558e+05 3.17963e+04 -8.57613e+04 Temperature Pressure (bar) Constr. rmsd 3.26561e+02 -2.25398e+01 1.93005e-04 DD step 2455999 load imb.: force 41.1% Step Time Lambda 2456000 49120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20631e+03 1.02276e+04 4.07737e+01 7.53212e+00 -8.78884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75297e+04 -1.77894e+04 -1.17725e+05 3.06999e+04 -8.70252e+04 Temperature Pressure (bar) Constr. rmsd 3.15301e+02 -2.93517e+01 1.74227e-04 DD step 2456999 load imb.: force 44.3% Step Time Lambda 2457000 49140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82334e+03 1.02611e+04 4.91850e+01 8.23082e+00 -8.77684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68169e+04 -1.76544e+04 -1.17098e+05 3.15532e+04 -8.55446e+04 Temperature Pressure (bar) Constr. rmsd 3.24065e+02 -6.64758e+01 2.02905e-04 DD step 2457999 load imb.: force 48.8% Step Time Lambda 2458000 49160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09767e+03 1.01542e+04 3.44127e+01 2.64966e+00 -8.74798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70326e+04 -1.75833e+04 -1.16807e+05 3.14584e+04 -8.53484e+04 Temperature Pressure (bar) Constr. rmsd 3.23091e+02 -3.94946e+00 1.86772e-04 DD step 2458999 load imb.: force 48.9% Step Time Lambda 2459000 49180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00153e+03 1.02551e+04 3.85481e+01 4.28001e+00 -8.73630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76624e+04 -1.76583e+04 -1.17384e+05 3.09609e+04 -8.64233e+04 Temperature Pressure (bar) Constr. rmsd 3.17982e+02 3.94596e+01 1.84059e-04 DD step 2459999 load imb.: force 42.6% Step Time Lambda 2460000 49200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02207e+03 1.01991e+04 3.65500e+01 5.94713e+00 -8.74330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79950e+04 -1.78859e+04 -1.18050e+05 3.06402e+04 -8.74100e+04 Temperature Pressure (bar) Constr. rmsd 3.14688e+02 5.15710e+01 1.89993e-04 DD step 2460999 load imb.: force 46.5% Step Time Lambda 2461000 49220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02219e+03 1.04196e+04 2.26111e+01 2.57945e+00 -8.76478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76695e+04 -1.77682e+04 -1.17619e+05 3.13018e+04 -8.63167e+04 Temperature Pressure (bar) Constr. rmsd 3.21482e+02 6.48342e+00 1.94358e-04 DD step 2461999 load imb.: force 47.4% Step Time Lambda 2462000 49240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.78312e+03 1.03343e+04 3.34116e+01 4.04259e+00 -8.73188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73432e+04 -1.77853e+04 -1.17292e+05 3.14245e+04 -8.58680e+04 Temperature Pressure (bar) Constr. rmsd 3.22742e+02 7.88585e+01 1.94577e-04 DD step 2462999 load imb.: force 41.9% Step Time Lambda 2463000 49260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15102e+03 1.01669e+04 2.48584e+01 7.69783e+00 -8.77756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72292e+04 -1.78188e+04 -1.17473e+05 3.11387e+04 -8.63344e+04 Temperature Pressure (bar) Constr. rmsd 3.19807e+02 1.07875e+01 1.78882e-04 DD step 2463999 load imb.: force 40.3% Step Time Lambda 2464000 49280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11876e+03 1.04363e+04 4.56185e+01 2.64145e+00 -8.70339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80990e+04 -1.79441e+04 -1.17474e+05 3.14431e+04 -8.60306e+04 Temperature Pressure (bar) Constr. rmsd 3.22933e+02 4.28987e+01 1.91316e-04 DD step 2464999 load imb.: force 45.6% Step Time Lambda 2465000 49300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01008e+03 1.05451e+04 2.55801e+01 2.42684e+00 -8.75251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77314e+04 -1.80047e+04 -1.17678e+05 3.11007e+04 -8.65774e+04 Temperature Pressure (bar) Constr. rmsd 3.19417e+02 -2.19732e+01 1.85719e-04 DD step 2465999 load imb.: force 43.4% Step Time Lambda 2466000 49320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32746e+03 1.03310e+04 2.07956e+01 3.85242e+00 -8.76216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75230e+04 -1.80039e+04 -1.17465e+05 3.08763e+04 -8.65891e+04 Temperature Pressure (bar) Constr. rmsd 3.17112e+02 1.00062e+01 1.92009e-04 DD step 2466999 load imb.: force 42.4% Step Time Lambda 2467000 49340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13351e+03 1.06507e+04 3.15258e+01 4.96169e+00 -8.77776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80143e+04 -1.80442e+04 -1.18015e+05 3.13044e+04 -8.67111e+04 Temperature Pressure (bar) Constr. rmsd 3.21509e+02 -4.58180e+01 1.93459e-04 DD step 2467999 load imb.: force 42.0% Step Time Lambda 2468000 49360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29393e+03 1.02645e+04 4.18444e+01 4.71834e+00 -8.77573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76382e+04 -1.80028e+04 -1.17793e+05 3.10675e+04 -8.67259e+04 Temperature Pressure (bar) Constr. rmsd 3.19076e+02 -4.89314e+01 2.00885e-04 DD step 2468999 load imb.: force 46.3% Step Time Lambda 2469000 49380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90300e+03 1.02710e+04 1.96424e+01 7.77946e-01 -8.75439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73401e+04 -1.76169e+04 -1.17307e+05 3.10481e+04 -8.62585e+04 Temperature Pressure (bar) Constr. rmsd 3.18876e+02 3.59244e+01 1.87127e-04 DD step 2469999 load imb.: force 45.4% Step Time Lambda 2470000 49400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23851e+03 1.01733e+04 3.89938e+01 7.26830e+00 -8.76668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75115e+04 -1.77164e+04 -1.17437e+05 3.11294e+04 -8.63072e+04 Temperature Pressure (bar) Constr. rmsd 3.19712e+02 7.57333e+01 1.91603e-04 DD step 2470999 load imb.: force 42.4% Step Time Lambda 2471000 49420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36548e+03 1.02160e+04 2.23228e+01 4.17671e+00 -8.77862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72226e+04 -1.78377e+04 -1.17238e+05 3.11591e+04 -8.60794e+04 Temperature Pressure (bar) Constr. rmsd 3.20017e+02 1.07506e+01 1.79625e-04 DD step 2471999 load imb.: force 43.7% Step Time Lambda 2472000 49440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98767e+03 1.05635e+04 4.83429e+01 3.89825e+00 -8.76877e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81263e+04 -1.78892e+04 -1.18100e+05 3.15359e+04 -8.65639e+04 Temperature Pressure (bar) Constr. rmsd 3.23887e+02 8.76517e+01 2.10593e-04 DD step 2472999 load imb.: force 47.4% Step Time Lambda 2473000 49460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11267e+03 1.03658e+04 4.90173e+01 3.23363e+00 -8.75089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77152e+04 -1.78917e+04 -1.17585e+05 3.09131e+04 -8.66720e+04 Temperature Pressure (bar) Constr. rmsd 3.17491e+02 -2.58677e+01 1.80214e-04 DD step 2473999 load imb.: force 43.3% Step Time Lambda 2474000 49480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15692e+03 1.00953e+04 4.11200e+01 5.02766e+00 -8.72007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72899e+04 -1.77973e+04 -1.16989e+05 3.10184e+04 -8.59711e+04 Temperature Pressure (bar) Constr. rmsd 3.18571e+02 3.52046e+01 1.80801e-04 DD step 2474999 load imb.: force 45.4% Step Time Lambda 2475000 49500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07497e+03 1.04159e+04 2.29785e+01 4.56776e+00 -8.76537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78229e+04 -1.78221e+04 -1.17780e+05 3.16846e+04 -8.60957e+04 Temperature Pressure (bar) Constr. rmsd 3.25414e+02 1.48083e+01 1.93453e-04 DD step 2475999 load imb.: force 43.0% Step Time Lambda 2476000 49520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99081e+03 1.05487e+04 2.40423e+01 1.90185e+00 -8.69462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73884e+04 -1.79147e+04 -1.16684e+05 3.14671e+04 -8.52168e+04 Temperature Pressure (bar) Constr. rmsd 3.23180e+02 -4.81635e+01 1.90050e-04 DD step 2476999 load imb.: force 43.8% Step Time Lambda 2477000 49540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19980e+03 1.01753e+04 4.18238e+01 9.07088e+00 -8.80987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70421e+04 -1.78129e+04 -1.17528e+05 3.14376e+04 -8.60901e+04 Temperature Pressure (bar) Constr. rmsd 3.22877e+02 -2.01549e+01 1.89134e-04 DD step 2477999 load imb.: force 51.9% Step Time Lambda 2478000 49560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93251e+03 1.00863e+04 3.68493e+01 8.73784e+00 -8.75175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71153e+04 -1.75046e+04 -1.17073e+05 3.08987e+04 -8.61744e+04 Temperature Pressure (bar) Constr. rmsd 3.17342e+02 -2.82082e+01 1.87536e-04 DD step 2478999 load imb.: force 44.1% Step Time Lambda 2479000 49580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39259e+03 1.02687e+04 4.94395e+01 4.21566e+00 -8.71843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72293e+04 -1.78770e+04 -1.16576e+05 3.12429e+04 -8.53327e+04 Temperature Pressure (bar) Constr. rmsd 3.20877e+02 1.16709e+02 2.10008e-04 DD step 2479999 load imb.: force 46.3% Step Time Lambda 2480000 49600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97043e+03 1.03415e+04 2.19204e+01 1.37251e+00 -8.73995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76592e+04 -1.78212e+04 -1.17545e+05 3.08579e+04 -8.66868e+04 Temperature Pressure (bar) Constr. rmsd 3.16924e+02 3.10384e+01 2.15413e-04 DD step 2480999 load imb.: force 44.3% Step Time Lambda 2481000 49620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11495e+03 1.04618e+04 4.34459e+01 4.95711e+00 -8.75562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74714e+04 -1.78806e+04 -1.17283e+05 3.07745e+04 -8.65086e+04 Temperature Pressure (bar) Constr. rmsd 3.16067e+02 -7.81986e+01 2.06289e-04 DD step 2481999 load imb.: force 44.6% Step Time Lambda 2482000 49640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03966e+03 1.01862e+04 3.07459e+01 2.86386e+00 -8.72190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74193e+04 -1.76840e+04 -1.17063e+05 3.13785e+04 -8.56842e+04 Temperature Pressure (bar) Constr. rmsd 3.22270e+02 3.39150e+01 2.02135e-04 DD step 2482999 load imb.: force 46.1% Step Time Lambda 2483000 49660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25779e+03 1.03160e+04 2.43577e+01 8.10277e+00 -8.70998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77412e+04 -1.79477e+04 -1.17183e+05 3.12539e+04 -8.59286e+04 Temperature Pressure (bar) Constr. rmsd 3.20991e+02 6.57083e+01 2.05056e-04 DD step 2483999 load imb.: force 45.1% Step Time Lambda 2484000 49680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93238e+03 1.04399e+04 3.46433e+01 6.17081e+00 -8.73106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78191e+04 -1.79225e+04 -1.17639e+05 3.12300e+04 -8.64092e+04 Temperature Pressure (bar) Constr. rmsd 3.20745e+02 1.02095e+01 1.98168e-04 DD step 2484999 load imb.: force 43.8% Step Time Lambda 2485000 49700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05359e+03 1.02317e+04 3.04754e+01 2.67732e+00 -8.68053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76146e+04 -1.80154e+04 -1.17117e+05 3.10748e+04 -8.60421e+04 Temperature Pressure (bar) Constr. rmsd 3.19151e+02 4.56822e+01 1.80193e-04 DD step 2485999 load imb.: force 46.0% Step Time Lambda 2486000 49720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25811e+03 1.02047e+04 3.02935e+01 2.34351e+00 -8.77383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76606e+04 -1.78694e+04 -1.17773e+05 3.09928e+04 -8.67801e+04 Temperature Pressure (bar) Constr. rmsd 3.18309e+02 7.44348e+00 1.99765e-04 DD step 2486999 load imb.: force 42.9% Step Time Lambda 2487000 49740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10372e+03 1.01796e+04 3.33538e+01 2.73990e+00 -8.76066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77969e+04 -1.77182e+04 -1.17802e+05 3.16872e+04 -8.61150e+04 Temperature Pressure (bar) Constr. rmsd 3.25441e+02 5.39334e+01 1.98286e-04 DD step 2487999 load imb.: force 46.1% Step Time Lambda 2488000 49760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12016e+03 1.02191e+04 3.27173e+01 5.00754e+00 -8.75236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75210e+04 -1.77158e+04 -1.17383e+05 3.13269e+04 -8.60566e+04 Temperature Pressure (bar) Constr. rmsd 3.21740e+02 -5.08436e+01 2.00633e-04 DD step 2488999 load imb.: force 43.1% Step Time Lambda 2489000 49780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06093e+03 1.04322e+04 3.26779e+01 8.77431e+00 -8.73605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78075e+04 -1.77754e+04 -1.17409e+05 3.09304e+04 -8.64784e+04 Temperature Pressure (bar) Constr. rmsd 3.17668e+02 2.33376e+01 1.84013e-04 DD step 2489999 load imb.: force 43.3% Step Time Lambda 2490000 49800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16696e+03 1.02196e+04 2.82790e+01 5.20465e+00 -8.70973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71124e+04 -1.78230e+04 -1.16613e+05 3.07603e+04 -8.58524e+04 Temperature Pressure (bar) Constr. rmsd 3.15921e+02 3.55434e+01 1.94216e-04 DD step 2490999 load imb.: force 47.1% Step Time Lambda 2491000 49820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04158e+03 1.03949e+04 3.59240e+01 5.03060e+00 -8.75688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76085e+04 -1.79413e+04 -1.17641e+05 3.11588e+04 -8.64823e+04 Temperature Pressure (bar) Constr. rmsd 3.20014e+02 4.23134e+01 2.07301e-04 DD step 2491999 load imb.: force 43.6% Step Time Lambda 2492000 49840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08082e+03 1.03320e+04 2.36741e+01 2.67601e+00 -8.77396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72634e+04 -1.78855e+04 -1.17449e+05 3.13206e+04 -8.61288e+04 Temperature Pressure (bar) Constr. rmsd 3.21675e+02 -1.42604e+01 1.94158e-04 DD step 2492999 load imb.: force 45.2% Step Time Lambda 2493000 49860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99710e+03 1.04651e+04 3.21655e+01 5.82801e+00 -8.78557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78214e+04 -1.79329e+04 -1.18110e+05 3.11195e+04 -8.69904e+04 Temperature Pressure (bar) Constr. rmsd 3.19610e+02 -3.26241e+01 1.90608e-04 DD step 2493999 load imb.: force 45.4% Step Time Lambda 2494000 49880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15539e+03 1.02599e+04 3.51937e+01 7.29654e+00 -8.76541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74347e+04 -1.78240e+04 -1.17455e+05 3.10080e+04 -8.64469e+04 Temperature Pressure (bar) Constr. rmsd 3.18465e+02 1.92205e+01 1.98406e-04 DD step 2494999 load imb.: force 41.8% Step Time Lambda 2495000 49900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22206e+03 1.02386e+04 3.44334e+01 5.79716e+00 -8.77152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72470e+04 -1.76074e+04 -1.17069e+05 3.11165e+04 -8.59522e+04 Temperature Pressure (bar) Constr. rmsd 3.19579e+02 4.65250e+01 1.81580e-04 DD step 2495999 load imb.: force 46.4% Step Time Lambda 2496000 49920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35858e+03 1.04670e+04 3.88631e+01 6.50479e+00 -8.78572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81239e+04 -1.79811e+04 -1.18091e+05 3.07510e+04 -8.73403e+04 Temperature Pressure (bar) Constr. rmsd 3.15825e+02 -3.10581e+00 2.09971e-04 DD step 2496999 load imb.: force 41.4% Step Time Lambda 2497000 49940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36137e+03 1.04300e+04 2.05080e+01 3.00160e+00 -8.72923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82753e+04 -1.79828e+04 -1.17736e+05 3.06960e+04 -8.70395e+04 Temperature Pressure (bar) Constr. rmsd 3.15260e+02 4.33173e+01 1.97269e-04 DD step 2497999 load imb.: force 48.5% Step Time Lambda 2498000 49960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11291e+03 1.03704e+04 1.95881e+01 1.95357e+00 -8.74380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78569e+04 -1.78553e+04 -1.17645e+05 3.14802e+04 -8.61652e+04 Temperature Pressure (bar) Constr. rmsd 3.23314e+02 8.67142e+01 1.98874e-04 DD step 2498999 load imb.: force 49.3% Step Time Lambda 2499000 49980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02826e+03 1.02543e+04 2.70869e+01 1.31338e+00 -8.71365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73689e+04 -1.78953e+04 -1.17090e+05 3.13648e+04 -8.57250e+04 Temperature Pressure (bar) Constr. rmsd 3.22129e+02 6.87093e+01 1.93677e-04 DD step 2499999 load imb.: force 47.4% Step Time Lambda 2500000 50000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11832e+03 1.02029e+04 3.01225e+01 1.59464e+01 -8.79838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74490e+04 -1.77955e+04 -1.17861e+05 3.19900e+04 -8.58710e+04 Temperature Pressure (bar) Constr. rmsd 3.28550e+02 2.66004e+01 2.09516e-04 DD step 2500999 load imb.: force 44.6% Step Time Lambda 2501000 50020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92079e+03 1.03870e+04 2.58511e+01 5.36774e+00 -8.75662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74979e+04 -1.77768e+04 -1.17502e+05 3.12822e+04 -8.62197e+04 Temperature Pressure (bar) Constr. rmsd 3.21281e+02 5.11730e+01 1.90259e-04 DD step 2501999 load imb.: force 42.4% Step Time Lambda 2502000 50040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26905e+03 1.01582e+04 2.80118e+01 6.73265e+00 -8.76183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72197e+04 -1.78004e+04 -1.17176e+05 3.15680e+04 -8.56085e+04 Temperature Pressure (bar) Constr. rmsd 3.24216e+02 -3.90235e+01 1.91895e-04 DD step 2502999 load imb.: force 43.6% Step Time Lambda 2503000 50060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91125e+03 1.04521e+04 3.73376e+01 9.29411e+00 -8.75015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79114e+04 -1.77273e+04 -1.17730e+05 3.13829e+04 -8.63473e+04 Temperature Pressure (bar) Constr. rmsd 3.22315e+02 -6.37351e+01 2.07388e-04 DD step 2503999 load imb.: force 49.1% Step Time Lambda 2504000 50080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09384e+03 1.02006e+04 1.77099e+01 3.76933e+00 -8.68731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74118e+04 -1.77455e+04 -1.16715e+05 3.15518e+04 -8.51628e+04 Temperature Pressure (bar) Constr. rmsd 3.24050e+02 -5.79097e+01 2.01204e-04 DD step 2504999 load imb.: force 48.2% Step Time Lambda 2505000 50100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07610e+03 1.02425e+04 3.65356e+01 3.26193e+00 -8.69744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75769e+04 -1.76882e+04 -1.16881e+05 3.12861e+04 -8.55951e+04 Temperature Pressure (bar) Constr. rmsd 3.21321e+02 7.56447e+01 2.01179e-04 DD step 2505999 load imb.: force 45.0% Step Time Lambda 2506000 50120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98988e+03 1.04081e+04 1.53993e+01 4.30688e+00 -8.76465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77473e+04 -1.79442e+04 -1.17920e+05 3.11901e+04 -8.67303e+04 Temperature Pressure (bar) Constr. rmsd 3.20335e+02 -2.83516e+01 1.97375e-04 DD step 2506999 load imb.: force 44.6% Step Time Lambda 2507000 50140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06995e+03 1.03930e+04 1.74670e+01 4.74504e+00 -8.74965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76744e+04 -1.79069e+04 -1.17593e+05 3.12029e+04 -8.63898e+04 Temperature Pressure (bar) Constr. rmsd 3.20466e+02 -4.51663e+01 1.85277e-04 DD step 2507999 load imb.: force 44.2% Step Time Lambda 2508000 50160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06007e+03 1.04472e+04 1.59840e+01 1.11190e+01 -8.81413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74015e+04 -1.79077e+04 -1.17916e+05 3.03019e+04 -8.76143e+04 Temperature Pressure (bar) Constr. rmsd 3.11213e+02 4.04957e+01 1.94166e-04 DD step 2508999 load imb.: force 42.4% Step Time Lambda 2509000 50180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12945e+03 1.04123e+04 3.96921e+01 2.90288e+00 -8.69117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81355e+04 -1.78195e+04 -1.17282e+05 3.12499e+04 -8.60324e+04 Temperature Pressure (bar) Constr. rmsd 3.20949e+02 5.38659e+01 2.11069e-04 DD step 2509999 load imb.: force 48.4% Step Time Lambda 2510000 50200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24152e+03 1.03682e+04 2.99925e+01 6.34270e+00 -8.74357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77002e+04 -1.77443e+04 -1.17234e+05 3.10600e+04 -8.61742e+04 Temperature Pressure (bar) Constr. rmsd 3.18999e+02 -2.17103e+01 1.96793e-04 DD step 2510999 load imb.: force 44.4% Step Time Lambda 2511000 50220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19006e+03 1.02832e+04 3.16184e+01 3.16631e+00 -8.72735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80230e+04 -1.80185e+04 -1.17807e+05 3.11083e+04 -8.66986e+04 Temperature Pressure (bar) Constr. rmsd 3.19495e+02 -5.02757e+01 1.86187e-04 DD step 2511999 load imb.: force 44.3% Step Time Lambda 2512000 50240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99206e+03 1.03897e+04 5.23516e+01 1.14354e+01 -8.74738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73844e+04 -1.77084e+04 -1.17121e+05 3.12583e+04 -8.58628e+04 Temperature Pressure (bar) Constr. rmsd 3.21036e+02 -4.69001e+01 1.90404e-04 DD step 2512999 load imb.: force 41.4% Step Time Lambda 2513000 50260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92948e+03 1.01776e+04 3.51510e+01 2.63142e+00 -8.71972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74003e+04 -1.77163e+04 -1.17169e+05 3.04682e+04 -8.67008e+04 Temperature Pressure (bar) Constr. rmsd 3.12921e+02 1.77022e+01 1.81185e-04 DD step 2513999 load imb.: force 44.2% Step Time Lambda 2514000 50280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27343e+03 1.02969e+04 2.66277e+01 3.22234e+00 -8.69883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80558e+04 -1.79052e+04 -1.17349e+05 3.08891e+04 -8.64600e+04 Temperature Pressure (bar) Constr. rmsd 3.17244e+02 7.35988e+01 1.82794e-04 DD step 2514999 load imb.: force 42.1% Step Time Lambda 2515000 50300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06495e+03 1.01720e+04 3.25555e+01 1.85541e+00 -8.64372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80775e+04 -1.78122e+04 -1.17055e+05 3.12983e+04 -8.57571e+04 Temperature Pressure (bar) Constr. rmsd 3.21447e+02 3.51743e+00 1.77784e-04 DD step 2515999 load imb.: force 46.6% Step Time Lambda 2516000 50320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00317e+03 1.03892e+04 3.44006e+01 5.72512e+00 -8.70456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78230e+04 -1.77969e+04 -1.17233e+05 3.10625e+04 -8.61706e+04 Temperature Pressure (bar) Constr. rmsd 3.19025e+02 2.88830e+01 1.97312e-04 DD step 2516999 load imb.: force 40.9% Step Time Lambda 2517000 50340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22490e+03 1.02974e+04 3.23973e+01 3.53859e+00 -8.70559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76866e+04 -1.77762e+04 -1.16960e+05 3.09942e+04 -8.59663e+04 Temperature Pressure (bar) Constr. rmsd 3.18323e+02 4.92590e+01 1.97627e-04 DD step 2517999 load imb.: force 42.1% Step Time Lambda 2518000 50360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00315e+03 1.03852e+04 4.71720e+01 2.83554e+00 -8.76356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75960e+04 -1.78337e+04 -1.17627e+05 3.13602e+04 -8.62668e+04 Temperature Pressure (bar) Constr. rmsd 3.22082e+02 -2.73024e+01 1.96663e-04 DD step 2518999 load imb.: force 44.8% Step Time Lambda 2519000 50380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97489e+03 1.04406e+04 3.83343e+01 5.08572e+00 -8.79941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68350e+04 -1.77350e+04 -1.17105e+05 3.11104e+04 -8.59947e+04 Temperature Pressure (bar) Constr. rmsd 3.19517e+02 -5.10265e+01 1.87748e-04 DD step 2519999 load imb.: force 43.8% Step Time Lambda 2520000 50400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21945e+03 1.04046e+04 3.19767e+01 5.63346e+00 -8.75316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73551e+04 -1.77582e+04 -1.16983e+05 3.10137e+04 -8.59695e+04 Temperature Pressure (bar) Constr. rmsd 3.18523e+02 -1.23151e+01 1.96158e-04 Writing checkpoint, step 2520110 at Tue Dec 2 15:37:06 2014 DD step 2520999 load imb.: force 46.4% Step Time Lambda 2521000 50420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14515e+03 1.03649e+04 3.02805e+01 3.67127e+00 -8.73022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77852e+04 -1.78712e+04 -1.17415e+05 3.13031e+04 -8.61115e+04 Temperature Pressure (bar) Constr. rmsd 3.21496e+02 3.06429e+01 2.06700e-04 DD step 2521999 load imb.: force 45.1% Step Time Lambda 2522000 50440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97126e+03 1.02940e+04 3.84635e+01 6.74717e+00 -8.71598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74323e+04 -1.76148e+04 -1.16896e+05 3.13806e+04 -8.55158e+04 Temperature Pressure (bar) Constr. rmsd 3.22292e+02 7.04551e+01 1.85341e-04 DD step 2522999 load imb.: force 44.0% Step Time Lambda 2523000 50460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30040e+03 1.02506e+04 3.08661e+01 2.38084e+00 -8.69581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78583e+04 -1.80876e+04 -1.17320e+05 3.17375e+04 -8.55823e+04 Temperature Pressure (bar) Constr. rmsd 3.25957e+02 6.96226e+01 2.02325e-04 DD step 2523999 load imb.: force 44.6% Step Time Lambda 2524000 50480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15026e+03 1.04012e+04 3.30936e+01 9.60158e+00 -8.76911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77882e+04 -1.78448e+04 -1.17730e+05 3.10432e+04 -8.66867e+04 Temperature Pressure (bar) Constr. rmsd 3.18826e+02 6.02448e+01 1.87352e-04 DD step 2524999 load imb.: force 44.1% Step Time Lambda 2525000 50500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07554e+03 1.03849e+04 4.70363e+01 5.33005e+00 -8.75306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80682e+04 -1.78468e+04 -1.17933e+05 3.14068e+04 -8.65259e+04 Temperature Pressure (bar) Constr. rmsd 3.22561e+02 6.41418e-01 2.10509e-04 DD step 2525999 load imb.: force 44.4% Step Time Lambda 2526000 50520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19664e+03 1.00164e+04 3.62306e+01 1.23340e+00 -8.76844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71895e+04 -1.76505e+04 -1.17274e+05 3.09086e+04 -8.63653e+04 Temperature Pressure (bar) Constr. rmsd 3.17444e+02 -1.36738e+00 2.07032e-04 DD step 2526999 load imb.: force 44.0% Step Time Lambda 2527000 50540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01873e+03 1.03228e+04 3.35973e+01 5.25019e+00 -8.74594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77281e+04 -1.78312e+04 -1.17638e+05 3.09515e+04 -8.66869e+04 Temperature Pressure (bar) Constr. rmsd 3.17885e+02 -3.84990e+01 2.03701e-04 DD step 2527999 load imb.: force 43.2% Step Time Lambda 2528000 50560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06304e+03 1.03711e+04 4.10731e+01 1.58062e+00 -8.72701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74131e+04 -1.79654e+04 -1.17172e+05 3.13827e+04 -8.57890e+04 Temperature Pressure (bar) Constr. rmsd 3.22314e+02 5.55251e+00 2.01713e-04 DD step 2528999 load imb.: force 44.6% Step Time Lambda 2529000 50580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27198e+03 1.03107e+04 2.99090e+01 1.20203e+00 -8.77214e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74660e+04 -1.78610e+04 -1.17435e+05 3.07543e+04 -8.66803e+04 Temperature Pressure (bar) Constr. rmsd 3.15860e+02 1.15658e+02 1.91286e-04 DD step 2529999 load imb.: force 43.9% Step Time Lambda 2530000 50600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09242e+03 1.01638e+04 3.21004e+01 1.05705e+00 -8.78783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70957e+04 -1.76741e+04 -1.17359e+05 3.09996e+04 -8.63591e+04 Temperature Pressure (bar) Constr. rmsd 3.18379e+02 -7.81990e+00 1.84898e-04 DD step 2530999 load imb.: force 45.1% Step Time Lambda 2531000 50620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91211e+03 1.05224e+04 3.16603e+01 2.84163e+00 -8.74018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77674e+04 -1.78951e+04 -1.17595e+05 3.13887e+04 -8.62067e+04 Temperature Pressure (bar) Constr. rmsd 3.22375e+02 1.01874e+00 2.11289e-04 DD step 2531999 load imb.: force 46.6% Step Time Lambda 2532000 50640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18945e+03 1.02600e+04 3.63857e+01 2.60039e+00 -8.76445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77492e+04 -1.79784e+04 -1.17884e+05 3.09373e+04 -8.69464e+04 Temperature Pressure (bar) Constr. rmsd 3.17739e+02 -3.68658e+01 1.98865e-04 DD step 2532999 load imb.: force 44.6% Step Time Lambda 2533000 50660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06141e+03 1.01462e+04 3.59955e+01 4.50742e+00 -8.77198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70312e+04 -1.77082e+04 -1.17211e+05 3.06583e+04 -8.65528e+04 Temperature Pressure (bar) Constr. rmsd 3.14873e+02 5.44998e+01 1.90196e-04 DD step 2533999 load imb.: force 40.8% Step Time Lambda 2534000 50680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13967e+03 1.02685e+04 2.65245e+01 3.04261e+00 -8.74504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72477e+04 -1.77811e+04 -1.17041e+05 3.13356e+04 -8.57059e+04 Temperature Pressure (bar) Constr. rmsd 3.21829e+02 4.55495e+01 1.83315e-04 DD step 2534999 load imb.: force 44.9% Step Time Lambda 2535000 50700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94923e+03 1.02954e+04 4.19180e+01 2.95423e+00 -8.74222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74566e+04 -1.76432e+04 -1.17232e+05 3.09069e+04 -8.63255e+04 Temperature Pressure (bar) Constr. rmsd 3.17427e+02 -4.88522e+01 1.87663e-04 DD step 2535999 load imb.: force 43.2% Step Time Lambda 2536000 50720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86103e+03 1.02510e+04 4.11779e+01 5.37523e+00 -8.75398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77347e+04 -1.77349e+04 -1.17851e+05 3.09178e+04 -8.69330e+04 Temperature Pressure (bar) Constr. rmsd 3.17538e+02 6.04393e+01 1.86352e-04 DD step 2536999 load imb.: force 45.1% Step Time Lambda 2537000 50740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37845e+03 1.03639e+04 3.10566e+01 8.33340e+00 -8.78174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77870e+04 -1.79261e+04 -1.17749e+05 3.08046e+04 -8.69441e+04 Temperature Pressure (bar) Constr. rmsd 3.16376e+02 -4.70239e-01 1.79555e-04 DD step 2537999 load imb.: force 45.0% Step Time Lambda 2538000 50760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91191e+03 1.03388e+04 4.80801e+01 5.21490e+00 -8.76510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83460e+04 -1.79594e+04 -1.18652e+05 3.12544e+04 -8.73979e+04 Temperature Pressure (bar) Constr. rmsd 3.20996e+02 1.09632e+02 1.90736e-04 DD step 2538999 load imb.: force 45.3% Step Time Lambda 2539000 50780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04079e+03 1.04246e+04 3.52840e+01 3.93298e+00 -8.76517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76681e+04 -1.78316e+04 -1.17647e+05 3.09769e+04 -8.66700e+04 Temperature Pressure (bar) Constr. rmsd 3.18145e+02 -6.43162e+01 1.86018e-04 DD step 2539999 load imb.: force 44.6% Step Time Lambda 2540000 50800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84709e+03 1.02038e+04 5.15206e+01 8.39749e+00 -8.68731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72568e+04 -1.76811e+04 -1.16700e+05 3.13374e+04 -8.53629e+04 Temperature Pressure (bar) Constr. rmsd 3.21848e+02 1.08381e+02 2.05491e-04 DD step 2540999 load imb.: force 48.1% Step Time Lambda 2541000 50820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83544e+03 1.05257e+04 3.45865e+01 6.33803e+00 -8.75151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76585e+04 -1.77799e+04 -1.17552e+05 3.08459e+04 -8.67056e+04 Temperature Pressure (bar) Constr. rmsd 3.16800e+02 2.09571e+01 2.00541e-04 DD step 2541999 load imb.: force 45.3% Step Time Lambda 2542000 50840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15298e+03 1.04147e+04 4.17863e+01 6.99136e+00 -8.77586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74654e+04 -1.79573e+04 -1.17565e+05 3.13262e+04 -8.62387e+04 Temperature Pressure (bar) Constr. rmsd 3.21733e+02 -6.77070e+01 2.10504e-04 DD step 2542999 load imb.: force 48.2% Step Time Lambda 2543000 50860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06776e+03 1.02996e+04 3.77445e+01 7.41129e+00 -8.74171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77641e+04 -1.77012e+04 -1.17470e+05 3.08314e+04 -8.66385e+04 Temperature Pressure (bar) Constr. rmsd 3.16651e+02 4.32543e+01 2.05613e-04 DD step 2543999 load imb.: force 51.6% Step Time Lambda 2544000 50880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22574e+03 1.03919e+04 2.37501e+01 7.84411e+00 -8.73731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78982e+04 -1.78055e+04 -1.17428e+05 3.13255e+04 -8.61020e+04 Temperature Pressure (bar) Constr. rmsd 3.21726e+02 5.89177e+01 1.87400e-04 DD step 2544999 load imb.: force 43.4% Step Time Lambda 2545000 50900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96114e+03 1.01408e+04 3.60841e+01 6.47666e+00 -8.79541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69261e+04 -1.76592e+04 -1.17395e+05 3.11137e+04 -8.62812e+04 Temperature Pressure (bar) Constr. rmsd 3.19550e+02 5.57599e+01 1.97869e-04 DD step 2545999 load imb.: force 47.8% Step Time Lambda 2546000 50920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96321e+03 1.03534e+04 4.65528e+01 7.20195e+00 -8.68319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78887e+04 -1.77491e+04 -1.17099e+05 3.15340e+04 -8.55653e+04 Temperature Pressure (bar) Constr. rmsd 3.23867e+02 1.71530e+01 1.97476e-04 DD step 2546999 load imb.: force 44.8% Step Time Lambda 2547000 50940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87397e+03 1.03007e+04 2.94572e+01 7.21121e+00 -8.64110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78646e+04 -1.76851e+04 -1.16749e+05 3.16768e+04 -8.50726e+04 Temperature Pressure (bar) Constr. rmsd 3.25333e+02 1.16142e+01 2.00880e-04 DD step 2547999 load imb.: force 46.6% Step Time Lambda 2548000 50960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29362e+03 1.02142e+04 2.37108e+01 4.05906e+00 -8.71474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83432e+04 -1.79429e+04 -1.17898e+05 3.10583e+04 -8.68396e+04 Temperature Pressure (bar) Constr. rmsd 3.18981e+02 1.20062e+01 1.94881e-04 DD step 2548999 load imb.: force 44.4% Step Time Lambda 2549000 50980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92319e+03 1.01698e+04 3.59041e+01 3.81347e+00 -8.72294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72336e+04 -1.77146e+04 -1.17045e+05 3.12636e+04 -8.57813e+04 Temperature Pressure (bar) Constr. rmsd 3.21090e+02 -3.97110e+01 1.93529e-04 DD step 2549999 load imb.: force 45.6% Step Time Lambda 2550000 51000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07395e+03 1.01916e+04 4.45249e+01 2.39053e+00 -8.70390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72012e+04 -1.77278e+04 -1.16656e+05 3.10980e+04 -8.55576e+04 Temperature Pressure (bar) Constr. rmsd 3.19389e+02 5.97874e+01 2.03852e-04 DD step 2550999 load imb.: force 47.9% Step Time Lambda 2551000 51020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.73288e+03 1.04100e+04 2.17700e+01 2.63375e+00 -8.70598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75854e+04 -1.78142e+04 -1.17292e+05 3.11237e+04 -8.61685e+04 Temperature Pressure (bar) Constr. rmsd 3.19653e+02 2.04301e+01 1.92315e-04 DD step 2551999 load imb.: force 45.8% Step Time Lambda 2552000 51040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37746e+03 1.02057e+04 4.40579e+01 6.07546e+00 -8.73846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71655e+04 -1.77594e+04 -1.16676e+05 3.13011e+04 -8.53750e+04 Temperature Pressure (bar) Constr. rmsd 3.21476e+02 -1.61668e+01 1.90063e-04 DD step 2552999 load imb.: force 45.1% Step Time Lambda 2553000 51060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22367e+03 1.03841e+04 5.74046e+01 3.13123e+00 -8.73564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77821e+04 -1.78012e+04 -1.17271e+05 3.04759e+04 -8.67955e+04 Temperature Pressure (bar) Constr. rmsd 3.13000e+02 -6.18678e+01 1.92578e-04 DD step 2553999 load imb.: force 44.2% Step Time Lambda 2554000 51080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13852e+03 1.03379e+04 3.92425e+01 3.57819e+00 -8.72400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73361e+04 -1.79783e+04 -1.17035e+05 3.10863e+04 -8.59489e+04 Temperature Pressure (bar) Constr. rmsd 3.19269e+02 -4.86758e+00 1.94808e-04 DD step 2554999 load imb.: force 47.8% Step Time Lambda 2555000 51100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96657e+03 1.03006e+04 4.17054e+01 7.08375e+00 -8.73066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71610e+04 -1.77661e+04 -1.16918e+05 3.10695e+04 -8.58482e+04 Temperature Pressure (bar) Constr. rmsd 3.19097e+02 -5.32065e+01 1.85660e-04 DD step 2555999 load imb.: force 44.9% Step Time Lambda 2556000 51120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23223e+03 1.03758e+04 2.08274e+01 1.04252e+00 -8.80315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76971e+04 -1.80111e+04 -1.18110e+05 3.15324e+04 -8.65774e+04 Temperature Pressure (bar) Constr. rmsd 3.23851e+02 -5.80408e+01 1.96845e-04 DD step 2556999 load imb.: force 45.1% Step Time Lambda 2557000 51140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18671e+03 1.01607e+04 4.70789e+01 8.93896e+00 -8.75248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74639e+04 -1.77517e+04 -1.17337e+05 3.12951e+04 -8.60418e+04 Temperature Pressure (bar) Constr. rmsd 3.21414e+02 3.85436e+01 1.92406e-04 DD step 2557999 load imb.: force 42.8% Step Time Lambda 2558000 51160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87991e+03 1.03275e+04 4.81318e+01 6.14627e+00 -8.75301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78885e+04 -1.78173e+04 -1.17974e+05 3.16421e+04 -8.63321e+04 Temperature Pressure (bar) Constr. rmsd 3.24977e+02 3.46247e+01 2.04520e-04 DD step 2558999 load imb.: force 45.8% Step Time Lambda 2559000 51180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98719e+03 1.00331e+04 3.15560e+01 3.10715e+00 -8.77860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73380e+04 -1.76879e+04 -1.17757e+05 3.07429e+04 -8.70140e+04 Temperature Pressure (bar) Constr. rmsd 3.15742e+02 5.75748e+00 1.87321e-04 DD step 2559999 load imb.: force 43.6% Step Time Lambda 2560000 51200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26411e+03 1.02522e+04 6.98392e+01 5.45547e+00 -8.72458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75562e+04 -1.78624e+04 -1.17073e+05 3.10527e+04 -8.60200e+04 Temperature Pressure (bar) Constr. rmsd 3.18924e+02 1.24408e+01 1.94995e-04 DD step 2560999 load imb.: force 43.8% Step Time Lambda 2561000 51220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31034e+03 1.05421e+04 4.71654e+01 1.99071e+00 -8.69049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71866e+04 -1.80271e+04 -1.16217e+05 3.09931e+04 -8.52239e+04 Temperature Pressure (bar) Constr. rmsd 3.18311e+02 -7.02248e+01 1.98093e-04 DD step 2561999 load imb.: force 43.4% Step Time Lambda 2562000 51240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21156e+03 1.04027e+04 4.36070e+01 4.56606e+00 -8.73844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78257e+04 -1.78173e+04 -1.17365e+05 3.12791e+04 -8.60858e+04 Temperature Pressure (bar) Constr. rmsd 3.21249e+02 1.68156e+02 1.97481e-04 DD step 2562999 load imb.: force 44.1% Step Time Lambda 2563000 51260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07311e+03 1.01433e+04 4.15209e+01 3.58195e+00 -8.81854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67046e+04 -1.75763e+04 -1.17205e+05 3.12878e+04 -8.59169e+04 Temperature Pressure (bar) Constr. rmsd 3.21338e+02 -1.86899e+01 2.07128e-04 DD step 2563999 load imb.: force 48.5% Step Time Lambda 2564000 51280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14513e+03 1.02162e+04 6.54470e+01 7.54406e+00 -8.77154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72344e+04 -1.76932e+04 -1.17209e+05 3.12552e+04 -8.59534e+04 Temperature Pressure (bar) Constr. rmsd 3.21004e+02 -6.04488e+01 2.04138e-04 DD step 2564999 load imb.: force 44.0% Step Time Lambda 2565000 51300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36181e+03 1.05224e+04 3.13828e+01 5.47972e+00 -8.76749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79548e+04 -1.79807e+04 -1.17689e+05 3.14048e+04 -8.62845e+04 Temperature Pressure (bar) Constr. rmsd 3.22540e+02 4.85720e+01 2.00799e-04 DD step 2565999 load imb.: force 46.8% Step Time Lambda 2566000 51320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03761e+03 1.03271e+04 5.55027e+01 9.22483e-01 -8.74945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75464e+04 -1.77432e+04 -1.17363e+05 3.13952e+04 -8.59679e+04 Temperature Pressure (bar) Constr. rmsd 3.22441e+02 8.09325e+01 1.84645e-04 DD step 2566999 load imb.: force 43.1% Step Time Lambda 2567000 51340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16502e+03 1.04015e+04 4.95112e+01 6.81236e+00 -8.70223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78040e+04 -1.81156e+04 -1.17319e+05 3.12119e+04 -8.61073e+04 Temperature Pressure (bar) Constr. rmsd 3.20559e+02 -5.13691e+01 2.14495e-04 DD step 2567999 load imb.: force 41.0% Step Time Lambda 2568000 51360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00270e+03 1.03495e+04 4.02128e+01 1.45860e+01 -8.72819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74960e+04 -1.78725e+04 -1.17243e+05 3.12545e+04 -8.59889e+04 Temperature Pressure (bar) Constr. rmsd 3.20997e+02 8.21089e+01 2.02523e-04 DD step 2568999 load imb.: force 44.0% Step Time Lambda 2569000 51380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03785e+03 1.02307e+04 4.13544e+01 8.22028e+00 -8.79756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75324e+04 -1.77266e+04 -1.17916e+05 3.13345e+04 -8.65819e+04 Temperature Pressure (bar) Constr. rmsd 3.21818e+02 3.24639e+01 1.94757e-04 DD step 2569999 load imb.: force 44.6% Step Time Lambda 2570000 51400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06189e+03 1.02708e+04 4.42812e+01 3.85246e+00 -8.72612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74347e+04 -1.79395e+04 -1.17255e+05 3.11614e+04 -8.60932e+04 Temperature Pressure (bar) Constr. rmsd 3.20040e+02 5.12252e+01 1.84876e-04 DD step 2570999 load imb.: force 43.4% Step Time Lambda 2571000 51420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23622e+03 1.03180e+04 3.79984e+01 6.57174e+00 -8.72485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77100e+04 -1.80233e+04 -1.17383e+05 3.13674e+04 -8.60156e+04 Temperature Pressure (bar) Constr. rmsd 3.22156e+02 -6.40136e+01 2.05172e-04 DD step 2571999 load imb.: force 45.3% Step Time Lambda 2572000 51440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98746e+03 1.03401e+04 2.92835e+01 7.53158e+00 -8.76151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78082e+04 -1.79048e+04 -1.17964e+05 3.13570e+04 -8.66068e+04 Temperature Pressure (bar) Constr. rmsd 3.22049e+02 -3.60112e+01 1.99434e-04 DD step 2572999 load imb.: force 43.7% Step Time Lambda 2573000 51460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26088e+03 1.01999e+04 3.95676e+01 1.86094e+00 -8.66129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77603e+04 -1.79730e+04 -1.16844e+05 3.06266e+04 -8.62174e+04 Temperature Pressure (bar) Constr. rmsd 3.14548e+02 6.72020e+00 1.84541e-04 DD step 2573999 load imb.: force 42.4% Step Time Lambda 2574000 51480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10836e+03 1.01933e+04 5.12129e+01 7.69284e+00 -8.73264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77276e+04 -1.77591e+04 -1.17452e+05 3.09757e+04 -8.64768e+04 Temperature Pressure (bar) Constr. rmsd 3.18133e+02 5.01562e+01 2.10678e-04 DD step 2574999 load imb.: force 44.9% Step Time Lambda 2575000 51500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99624e+03 1.05359e+04 3.66993e+01 3.23966e+00 -8.69682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76194e+04 -1.79038e+04 -1.16919e+05 3.13380e+04 -8.55814e+04 Temperature Pressure (bar) Constr. rmsd 3.21854e+02 -4.19280e+01 1.90430e-04 DD step 2575999 load imb.: force 40.8% Step Time Lambda 2576000 51520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02150e+03 1.02548e+04 2.39143e+01 2.36134e+00 -8.72515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71107e+04 -1.76061e+04 -1.16666e+05 3.09424e+04 -8.57233e+04 Temperature Pressure (bar) Constr. rmsd 3.17791e+02 1.76164e+01 1.86032e-04 DD step 2576999 load imb.: force 45.8% Step Time Lambda 2577000 51540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09540e+03 1.04917e+04 2.32088e+01 9.21302e+00 -8.80167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78155e+04 -1.79258e+04 -1.18138e+05 3.10368e+04 -8.71017e+04 Temperature Pressure (bar) Constr. rmsd 3.18761e+02 -3.35866e+01 2.01229e-04 DD step 2577999 load imb.: force 44.9% Step Time Lambda 2578000 51560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.61245e+03 1.02825e+04 3.01776e+01 2.69510e+00 -8.75442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77268e+04 -1.76135e+04 -1.17957e+05 3.08100e+04 -8.71467e+04 Temperature Pressure (bar) Constr. rmsd 3.16431e+02 -2.43253e+01 1.89745e-04 DD step 2578999 load imb.: force 43.2% Step Time Lambda 2579000 51580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.69298e+03 1.04449e+04 3.58888e+01 2.06238e+00 -8.67428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78107e+04 -1.78642e+04 -1.17242e+05 3.09049e+04 -8.63370e+04 Temperature Pressure (bar) Constr. rmsd 3.17406e+02 -2.30284e+01 1.98150e-04 DD step 2579999 load imb.: force 47.8% Step Time Lambda 2580000 51600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13838e+03 1.03114e+04 4.33280e+01 1.17475e+00 -8.72133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75237e+04 -1.77627e+04 -1.17005e+05 3.10709e+04 -8.59346e+04 Temperature Pressure (bar) Constr. rmsd 3.19111e+02 -1.92074e+01 1.93422e-04 DD step 2580999 load imb.: force 43.8% Step Time Lambda 2581000 51620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23279e+03 1.03500e+04 4.02860e+01 3.04876e+00 -8.74556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80339e+04 -1.80446e+04 -1.17908e+05 3.12634e+04 -8.66445e+04 Temperature Pressure (bar) Constr. rmsd 3.21088e+02 3.03677e+01 1.96444e-04 DD step 2581999 load imb.: force 48.4% Step Time Lambda 2582000 51640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96823e+03 1.03681e+04 5.71980e+01 1.16918e+01 -8.68908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76683e+04 -1.77056e+04 -1.16859e+05 3.04762e+04 -8.63833e+04 Temperature Pressure (bar) Constr. rmsd 3.13003e+02 1.07251e+02 1.82501e-04 DD step 2582999 load imb.: force 42.8% Step Time Lambda 2583000 51660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03937e+03 1.05218e+04 4.81457e+01 8.19154e+00 -8.70835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74424e+04 -1.79053e+04 -1.16814e+05 3.14635e+04 -8.53502e+04 Temperature Pressure (bar) Constr. rmsd 3.23143e+02 1.14405e+02 1.91845e-04 DD step 2583999 load imb.: force 40.6% Step Time Lambda 2584000 51680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05428e+03 1.03908e+04 2.89971e+01 3.08607e+00 -8.72011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77454e+04 -1.77110e+04 -1.17180e+05 3.13377e+04 -8.58427e+04 Temperature Pressure (bar) Constr. rmsd 3.21851e+02 3.43012e+01 2.06404e-04 DD step 2584999 load imb.: force 44.5% Step Time Lambda 2585000 51700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10984e+03 1.03189e+04 4.93078e+01 2.64363e+00 -8.76050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74953e+04 -1.78002e+04 -1.17420e+05 3.12590e+04 -8.61609e+04 Temperature Pressure (bar) Constr. rmsd 3.21042e+02 -1.19954e+01 2.09161e-04 DD step 2585999 load imb.: force 45.4% Step Time Lambda 2586000 51720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25357e+03 1.01967e+04 3.91223e+01 5.47521e+00 -8.77890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77727e+04 -1.79092e+04 -1.17976e+05 3.14375e+04 -8.65385e+04 Temperature Pressure (bar) Constr. rmsd 3.22876e+02 -2.43612e+01 1.83803e-04 DD step 2586999 load imb.: force 45.7% Step Time Lambda 2587000 51740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93278e+03 1.02231e+04 2.48437e+01 3.82376e+00 -8.73101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73342e+04 -1.76366e+04 -1.17096e+05 3.08825e+04 -8.62138e+04 Temperature Pressure (bar) Constr. rmsd 3.17176e+02 -5.80189e+01 1.90213e-04 DD step 2587999 load imb.: force 45.6% Step Time Lambda 2588000 51760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34712e+03 1.03133e+04 3.10851e+01 1.36094e+00 -8.75388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73829e+04 -1.79034e+04 -1.17132e+05 3.07996e+04 -8.63325e+04 Temperature Pressure (bar) Constr. rmsd 3.16325e+02 -4.29128e+01 1.93323e-04 DD step 2588999 load imb.: force 45.5% Step Time Lambda 2589000 51780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96448e+03 1.03306e+04 2.91805e+01 1.77303e+00 -8.71691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73290e+04 -1.76759e+04 -1.16848e+05 3.11978e+04 -8.56501e+04 Temperature Pressure (bar) Constr. rmsd 3.20414e+02 1.76013e+01 2.02661e-04 DD step 2589999 load imb.: force 44.1% Step Time Lambda 2590000 51800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15307e+03 1.03226e+04 4.08236e+01 1.44815e+00 -8.75415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75056e+04 -1.77587e+04 -1.17288e+05 3.10840e+04 -8.62039e+04 Temperature Pressure (bar) Constr. rmsd 3.19246e+02 1.27367e+02 2.08911e-04 DD step 2590999 load imb.: force 45.4% Step Time Lambda 2591000 51820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25147e+03 1.02676e+04 3.90798e+01 9.05401e+00 -8.74907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78263e+04 -1.79945e+04 -1.17744e+05 3.16689e+04 -8.60754e+04 Temperature Pressure (bar) Constr. rmsd 3.25253e+02 -3.77392e+01 1.93724e-04 DD step 2591999 load imb.: force 46.9% Step Time Lambda 2592000 51840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93136e+03 1.02048e+04 3.46733e+01 1.02481e+01 -8.73620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75995e+04 -1.76284e+04 -1.17409e+05 3.11008e+04 -8.63081e+04 Temperature Pressure (bar) Constr. rmsd 3.19418e+02 9.04093e-01 1.84691e-04 DD step 2592999 load imb.: force 44.2% Step Time Lambda 2593000 51860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34422e+03 1.04891e+04 3.81557e+01 1.13859e+01 -8.77201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76465e+04 -1.80095e+04 -1.17493e+05 3.10811e+04 -8.64123e+04 Temperature Pressure (bar) Constr. rmsd 3.19215e+02 9.94016e+01 1.94605e-04 DD step 2593999 load imb.: force 48.3% Step Time Lambda 2594000 51880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.47492e+03 1.03871e+04 5.29835e+01 6.54868e+00 -8.79180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77126e+04 -1.79483e+04 -1.17657e+05 3.12801e+04 -8.63773e+04 Temperature Pressure (bar) Constr. rmsd 3.21260e+02 9.67801e+01 2.04832e-04 DD step 2594999 load imb.: force 45.3% Step Time Lambda 2595000 51900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11137e+03 1.03777e+04 4.93865e+01 4.61086e+00 -8.71410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78144e+04 -1.77817e+04 -1.17194e+05 3.13130e+04 -8.58810e+04 Temperature Pressure (bar) Constr. rmsd 3.21598e+02 8.45222e+01 2.00875e-04 DD step 2595999 load imb.: force 44.0% Step Time Lambda 2596000 51920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90259e+03 1.05176e+04 2.38399e+01 4.92075e+00 -8.74107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76001e+04 -1.77610e+04 -1.17323e+05 3.18849e+04 -8.54380e+04 Temperature Pressure (bar) Constr. rmsd 3.27471e+02 1.46033e+00 1.90120e-04 DD step 2596999 load imb.: force 44.1% Step Time Lambda 2597000 51940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.53187e+03 1.03231e+04 6.00065e+01 3.63006e+00 -8.74653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76549e+04 -1.80726e+04 -1.17274e+05 3.15991e+04 -8.56752e+04 Temperature Pressure (bar) Constr. rmsd 3.24535e+02 3.31927e+01 1.93391e-04 DD step 2597999 load imb.: force 44.7% Step Time Lambda 2598000 51960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10329e+03 1.04464e+04 3.58267e+01 2.28406e+00 -8.81480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79767e+04 -1.79390e+04 -1.18476e+05 3.06721e+04 -8.78039e+04 Temperature Pressure (bar) Constr. rmsd 3.15015e+02 -5.22241e+01 1.96771e-04 DD step 2598999 load imb.: force 43.6% Step Time Lambda 2599000 51980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11999e+03 1.03013e+04 3.05335e+01 7.83251e+00 -8.70320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74515e+04 -1.78354e+04 -1.16859e+05 3.10799e+04 -8.57794e+04 Temperature Pressure (bar) Constr. rmsd 3.19204e+02 1.32345e+01 1.96930e-04 DD step 2599999 load imb.: force 43.3% Step Time Lambda 2600000 52000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95372e+03 1.03012e+04 3.76547e+01 5.51797e+00 -8.74016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70215e+04 -1.76685e+04 -1.16793e+05 3.13879e+04 -8.54055e+04 Temperature Pressure (bar) Constr. rmsd 3.22367e+02 -7.05537e+00 2.02356e-04 DD step 2600999 load imb.: force 44.6% Step Time Lambda 2601000 52020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14978e+03 1.03323e+04 2.27475e+01 4.80483e+00 -8.76281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72635e+04 -1.77596e+04 -1.17142e+05 3.05149e+04 -8.66267e+04 Temperature Pressure (bar) Constr. rmsd 3.13400e+02 -4.86077e+01 1.75985e-04 DD step 2601999 load imb.: force 44.8% Step Time Lambda 2602000 52040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17621e+03 1.02751e+04 2.92376e+01 6.70623e-01 -8.76048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74736e+04 -1.78518e+04 -1.17449e+05 3.13169e+04 -8.61321e+04 Temperature Pressure (bar) Constr. rmsd 3.21637e+02 7.23526e+01 1.78892e-04 DD step 2602999 load imb.: force 47.1% Step Time Lambda 2603000 52060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87575e+03 1.04548e+04 3.21599e+01 5.28073e+00 -8.73068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75073e+04 -1.78289e+04 -1.17275e+05 3.14481e+04 -8.58269e+04 Temperature Pressure (bar) Constr. rmsd 3.22985e+02 1.72673e+01 1.93239e-04 DD step 2603999 load imb.: force 42.0% Step Time Lambda 2604000 52080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97688e+03 1.05197e+04 3.35038e+01 2.58580e+00 -8.71962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77503e+04 -1.77837e+04 -1.17198e+05 3.10883e+04 -8.61092e+04 Temperature Pressure (bar) Constr. rmsd 3.19290e+02 6.57684e+01 1.95481e-04 DD step 2604999 load imb.: force 52.3% Step Time Lambda 2605000 52100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07698e+03 1.04298e+04 3.83288e+01 6.55778e+00 -8.81593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74611e+04 -1.78681e+04 -1.17937e+05 3.12045e+04 -8.67322e+04 Temperature Pressure (bar) Constr. rmsd 3.20484e+02 -4.73334e+01 1.85745e-04 DD step 2605999 load imb.: force 46.3% Step Time Lambda 2606000 52120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27956e+03 1.03867e+04 2.52235e+01 7.94244e+00 -8.74397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74480e+04 -1.78734e+04 -1.17062e+05 3.12330e+04 -8.58287e+04 Temperature Pressure (bar) Constr. rmsd 3.20775e+02 -1.37667e+01 2.02341e-04 DD step 2606999 load imb.: force 51.0% Step Time Lambda 2607000 52140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06435e+03 1.03077e+04 5.19829e+01 6.91308e+00 -8.81096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77054e+04 -1.77162e+04 -1.18100e+05 3.19091e+04 -8.61912e+04 Temperature Pressure (bar) Constr. rmsd 3.27720e+02 2.95652e+01 2.09743e-04 DD step 2607999 load imb.: force 45.8% Step Time Lambda 2608000 52160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96157e+03 1.02720e+04 5.16035e+01 3.61984e+00 -8.75974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71630e+04 -1.76000e+04 -1.17072e+05 3.16408e+04 -8.54308e+04 Temperature Pressure (bar) Constr. rmsd 3.24964e+02 5.84340e+01 2.00230e-04 DD step 2608999 load imb.: force 45.5% Step Time Lambda 2609000 52180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29014e+03 1.03793e+04 3.00300e+01 5.28281e+00 -8.75017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78707e+04 -1.79078e+04 -1.17575e+05 3.21819e+04 -8.53936e+04 Temperature Pressure (bar) Constr. rmsd 3.30521e+02 9.37054e+01 2.16849e-04 DD step 2609999 load imb.: force 46.6% Step Time Lambda 2610000 52200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16292e+03 1.05450e+04 3.08649e+01 1.96304e+00 -8.72382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72384e+04 -1.77137e+04 -1.16450e+05 3.08768e+04 -8.55728e+04 Temperature Pressure (bar) Constr. rmsd 3.17117e+02 -3.67847e+00 1.85609e-04 DD step 2610999 load imb.: force 43.7% Step Time Lambda 2611000 52220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15117e+03 1.01945e+04 3.43881e+01 3.71512e+00 -8.72050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70785e+04 -1.78108e+04 -1.16711e+05 3.11244e+04 -8.55863e+04 Temperature Pressure (bar) Constr. rmsd 3.19660e+02 7.12268e+01 1.92189e-04 DD step 2611999 load imb.: force 46.4% Step Time Lambda 2612000 52240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98859e+03 1.02057e+04 3.66816e+01 9.38035e-01 -8.71718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69478e+04 -1.78282e+04 -1.16716e+05 3.13379e+04 -8.53781e+04 Temperature Pressure (bar) Constr. rmsd 3.21853e+02 -3.55480e+01 2.08497e-04 DD step 2612999 load imb.: force 44.0% Step Time Lambda 2613000 52260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06119e+03 1.02462e+04 3.62475e+01 5.19475e+00 -8.70382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74098e+04 -1.78115e+04 -1.16911e+05 3.15551e+04 -8.53556e+04 Temperature Pressure (bar) Constr. rmsd 3.24084e+02 9.01910e+01 1.89586e-04 DD step 2613999 load imb.: force 44.1% Step Time Lambda 2614000 52280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96739e+03 1.03121e+04 3.18252e+01 4.22454e+00 -8.74822e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76602e+04 -1.79066e+04 -1.17733e+05 3.13543e+04 -8.63791e+04 Temperature Pressure (bar) Constr. rmsd 3.22022e+02 1.07682e+02 2.00800e-04 DD step 2614999 load imb.: force 48.0% Step Time Lambda 2615000 52300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16235e+03 1.04145e+04 3.29049e+01 6.11705e+00 -8.75408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77341e+04 -1.79548e+04 -1.17614e+05 3.12899e+04 -8.63240e+04 Temperature Pressure (bar) Constr. rmsd 3.21360e+02 -1.77141e+01 1.94903e-04 DD step 2615999 load imb.: force 45.9% Step Time Lambda 2616000 52320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02053e+03 1.04351e+04 3.04799e+01 9.79601e+00 -8.71932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76454e+04 -1.77789e+04 -1.17122e+05 3.14427e+04 -8.56789e+04 Temperature Pressure (bar) Constr. rmsd 3.22930e+02 9.86156e+00 2.02535e-04 DD step 2616999 load imb.: force 44.6% Step Time Lambda 2617000 52340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98554e+03 1.01566e+04 2.71034e+01 3.43135e+00 -8.68637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75358e+04 -1.76733e+04 -1.16900e+05 3.15135e+04 -8.53865e+04 Temperature Pressure (bar) Constr. rmsd 3.23657e+02 5.89338e+01 1.93092e-04 DD step 2617999 load imb.: force 43.1% Step Time Lambda 2618000 52360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11792e+03 1.02755e+04 5.45575e+01 8.29397e-01 -8.68874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73334e+04 -1.78706e+04 -1.16642e+05 3.13909e+04 -8.52516e+04 Temperature Pressure (bar) Constr. rmsd 3.22398e+02 -4.65625e+01 2.06679e-04 DD step 2618999 load imb.: force 42.1% Step Time Lambda 2619000 52380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94552e+03 1.02803e+04 3.90538e+01 1.70783e+00 -8.71981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72948e+04 -1.77065e+04 -1.16933e+05 3.11108e+04 -8.58220e+04 Temperature Pressure (bar) Constr. rmsd 3.19520e+02 7.20864e+00 1.98134e-04 DD step 2619999 load imb.: force 44.5% Step Time Lambda 2620000 52400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14444e+03 1.04919e+04 4.29252e+01 9.10967e+00 -8.77361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76382e+04 -1.79459e+04 -1.17632e+05 3.11148e+04 -8.65171e+04 Temperature Pressure (bar) Constr. rmsd 3.19562e+02 -4.07826e+01 2.04508e-04 DD step 2620999 load imb.: force 44.4% Step Time Lambda 2621000 52420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25978e+03 1.04309e+04 3.57959e+01 5.90662e+00 -8.75030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77266e+04 -1.79876e+04 -1.17485e+05 3.12113e+04 -8.62735e+04 Temperature Pressure (bar) Constr. rmsd 3.20553e+02 -1.24362e+01 1.97965e-04 DD step 2621999 load imb.: force 49.2% Step Time Lambda 2622000 52440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07035e+03 1.03289e+04 3.46978e+01 2.67160e+00 -8.70367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78944e+04 -1.78941e+04 -1.17389e+05 3.08787e+04 -8.65099e+04 Temperature Pressure (bar) Constr. rmsd 3.17137e+02 -1.10436e+01 1.93818e-04 DD step 2622999 load imb.: force 43.7% Step Time Lambda 2623000 52460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94983e+03 1.03904e+04 3.09285e+01 2.14854e+00 -8.78311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74218e+04 -1.76753e+04 -1.17555e+05 3.10785e+04 -8.64764e+04 Temperature Pressure (bar) Constr. rmsd 3.19189e+02 -4.48868e+01 1.93741e-04 DD step 2623999 load imb.: force 44.1% Step Time Lambda 2624000 52480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11817e+03 1.02275e+04 5.43873e+01 3.82073e+00 -8.75876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71794e+04 -1.76299e+04 -1.16993e+05 3.13285e+04 -8.56645e+04 Temperature Pressure (bar) Constr. rmsd 3.21757e+02 -1.91747e+01 2.05432e-04 DD step 2624999 load imb.: force 46.7% Step Time Lambda 2625000 52500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26544e+03 1.04990e+04 3.40297e+01 1.60485e+01 -8.71740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75846e+04 -1.77735e+04 -1.16718e+05 3.10855e+04 -8.56322e+04 Temperature Pressure (bar) Constr. rmsd 3.19261e+02 -1.02536e+01 1.89574e-04 DD step 2625999 load imb.: force 45.7% Step Time Lambda 2626000 52520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32141e+03 1.02456e+04 4.84208e+01 1.03877e+01 -8.69763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77591e+04 -1.80002e+04 -1.17110e+05 3.10413e+04 -8.60685e+04 Temperature Pressure (bar) Constr. rmsd 3.18807e+02 -7.69059e+01 1.85409e-04 DD step 2626999 load imb.: force 46.0% Step Time Lambda 2627000 52540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31214e+03 1.02354e+04 3.51347e+01 2.08979e+00 -8.77409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71289e+04 -1.78410e+04 -1.17126e+05 3.10010e+04 -8.61250e+04 Temperature Pressure (bar) Constr. rmsd 3.18393e+02 5.66968e+01 1.90097e-04 DD step 2627999 load imb.: force 43.2% Step Time Lambda 2628000 52560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21899e+03 1.05386e+04 4.08727e+01 4.00421e+00 -8.73421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82866e+04 -1.78841e+04 -1.17710e+05 3.11963e+04 -8.65139e+04 Temperature Pressure (bar) Constr. rmsd 3.20399e+02 1.68618e+02 1.96280e-04 DD step 2628999 load imb.: force 49.9% Step Time Lambda 2629000 52580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10191e+03 1.05065e+04 3.81444e+01 4.27714e+00 -8.72460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77853e+04 -1.78371e+04 -1.17218e+05 3.08455e+04 -8.63721e+04 Temperature Pressure (bar) Constr. rmsd 3.16796e+02 -9.86693e+00 2.04799e-04 DD step 2629999 load imb.: force 47.6% Step Time Lambda 2630000 52600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13799e+03 1.03584e+04 2.82204e+01 3.19920e+00 -8.75181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69323e+04 -1.78558e+04 -1.16778e+05 3.16107e+04 -8.51676e+04 Temperature Pressure (bar) Constr. rmsd 3.24655e+02 -5.96854e+00 1.93724e-04 DD step 2630999 load imb.: force 43.3% Step Time Lambda 2631000 52620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24684e+03 1.03830e+04 2.56932e+01 6.49280e+00 -8.77097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80423e+04 -1.78968e+04 -1.17987e+05 3.10189e+04 -8.69679e+04 Temperature Pressure (bar) Constr. rmsd 3.18576e+02 1.25226e+01 1.92335e-04 DD step 2631999 load imb.: force 47.2% Step Time Lambda 2632000 52640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94140e+03 1.03101e+04 3.81587e+01 4.01442e+00 -8.73201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75420e+04 -1.76883e+04 -1.17257e+05 3.11297e+04 -8.61270e+04 Temperature Pressure (bar) Constr. rmsd 3.19715e+02 7.99634e+01 1.94360e-04 DD step 2632999 load imb.: force 43.5% Step Time Lambda 2633000 52660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22321e+03 1.02242e+04 5.46731e+01 4.31354e+00 -8.77467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75427e+04 -1.77838e+04 -1.17567e+05 3.12973e+04 -8.62695e+04 Temperature Pressure (bar) Constr. rmsd 3.21437e+02 -7.94952e+01 1.87640e-04 DD step 2633999 load imb.: force 46.9% Step Time Lambda 2634000 52680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09598e+03 1.01939e+04 1.93634e+01 1.92235e+00 -8.71495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71803e+04 -1.77741e+04 -1.16793e+05 3.08839e+04 -8.59089e+04 Temperature Pressure (bar) Constr. rmsd 3.17190e+02 -3.66634e+01 1.94668e-04 DD step 2634999 load imb.: force 43.6% Step Time Lambda 2635000 52700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19931e+03 1.04682e+04 3.45639e+01 4.79800e+00 -8.71179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72882e+04 -1.79285e+04 -1.16628e+05 3.16246e+04 -8.50030e+04 Temperature Pressure (bar) Constr. rmsd 3.24798e+02 2.60837e+01 1.97169e-04 DD step 2635999 load imb.: force 44.3% Step Time Lambda 2636000 52720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09730e+03 1.03279e+04 3.51340e+01 3.95061e+00 -8.78928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79574e+04 -1.79303e+04 -1.18316e+05 3.10786e+04 -8.72376e+04 Temperature Pressure (bar) Constr. rmsd 3.19190e+02 5.81986e+01 2.00468e-04 DD step 2636999 load imb.: force 47.4% Step Time Lambda 2637000 52740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09204e+03 1.04394e+04 3.00930e+01 4.38545e+00 -8.76017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75148e+04 -1.77707e+04 -1.17321e+05 3.10871e+04 -8.62342e+04 Temperature Pressure (bar) Constr. rmsd 3.19277e+02 -7.76651e+01 1.88309e-04 DD step 2637999 load imb.: force 44.1% Step Time Lambda 2638000 52760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22831e+03 1.02980e+04 3.10126e+01 6.87701e+00 -8.83890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76164e+04 -1.77568e+04 -1.18198e+05 3.07806e+04 -8.74174e+04 Temperature Pressure (bar) Constr. rmsd 3.16130e+02 -4.97573e+01 1.83609e-04 DD step 2638999 load imb.: force 44.0% Step Time Lambda 2639000 52780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18093e+03 1.02141e+04 3.95305e+01 8.05789e+00 -8.74311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78249e+04 -1.78266e+04 -1.17640e+05 3.11863e+04 -8.64536e+04 Temperature Pressure (bar) Constr. rmsd 3.20296e+02 6.09835e+01 1.84410e-04 DD step 2639999 load imb.: force 47.9% Step Time Lambda 2640000 52800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34435e+03 1.04967e+04 4.26943e+01 5.88348e+00 -8.74411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78188e+04 -1.79447e+04 -1.17315e+05 3.15561e+04 -8.57590e+04 Temperature Pressure (bar) Constr. rmsd 3.24094e+02 -1.02258e+01 2.09633e-04 DD step 2640999 load imb.: force 45.8% Step Time Lambda 2641000 52820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14656e+03 1.02396e+04 3.93706e+01 1.85605e+00 -8.74177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75231e+04 -1.77093e+04 -1.17223e+05 3.09575e+04 -8.62651e+04 Temperature Pressure (bar) Constr. rmsd 3.17946e+02 -3.36628e-02 1.91513e-04 DD step 2641999 load imb.: force 46.3% Step Time Lambda 2642000 52840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26030e+03 1.03687e+04 5.39960e+01 1.25857e+00 -8.72873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74608e+04 -1.78127e+04 -1.16876e+05 3.05699e+04 -8.63066e+04 Temperature Pressure (bar) Constr. rmsd 3.13965e+02 -7.50575e+00 1.85373e-04 DD step 2642999 load imb.: force 44.1% Step Time Lambda 2643000 52860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86538e+03 1.04407e+04 4.65045e+01 6.64659e+00 -8.73742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80006e+04 -1.78729e+04 -1.17888e+05 3.13411e+04 -8.65474e+04 Temperature Pressure (bar) Constr. rmsd 3.21885e+02 -2.20174e+01 1.98625e-04 DD step 2643999 load imb.: force 43.5% Step Time Lambda 2644000 52880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21161e+03 1.02089e+04 4.56008e+01 2.99155e+00 -8.76798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70627e+04 -1.77945e+04 -1.17068e+05 3.10097e+04 -8.60582e+04 Temperature Pressure (bar) Constr. rmsd 3.18482e+02 -8.27694e-01 1.89250e-04 DD step 2644999 load imb.: force 49.0% Step Time Lambda 2645000 52900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94874e+03 1.03235e+04 4.14546e+01 3.17866e+00 -8.71165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69522e+04 -1.78284e+04 -1.16580e+05 3.10650e+04 -8.55152e+04 Temperature Pressure (bar) Constr. rmsd 3.19050e+02 -1.79254e+01 1.95853e-04 DD step 2645999 load imb.: force 45.7% Step Time Lambda 2646000 52920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88946e+03 1.04939e+04 4.80720e+01 3.86995e+00 -8.68313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77373e+04 -1.78167e+04 -1.16950e+05 3.09868e+04 -8.59632e+04 Temperature Pressure (bar) Constr. rmsd 3.18247e+02 -6.86915e+01 1.92712e-04 DD step 2646999 load imb.: force 43.6% Step Time Lambda 2647000 52940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96452e+03 1.02833e+04 4.37573e+01 4.55831e+00 -8.73012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69042e+04 -1.77915e+04 -1.16701e+05 3.13845e+04 -8.53163e+04 Temperature Pressure (bar) Constr. rmsd 3.22331e+02 -4.42608e+01 2.03595e-04 DD step 2647999 load imb.: force 43.9% Step Time Lambda 2648000 52960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24035e+03 1.02559e+04 2.97453e+01 2.42086e+00 -8.73729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74470e+04 -1.79337e+04 -1.17225e+05 3.20724e+04 -8.51529e+04 Temperature Pressure (bar) Constr. rmsd 3.29397e+02 4.85571e+01 2.04876e-04 DD step 2648999 load imb.: force 44.4% Step Time Lambda 2649000 52980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99685e+03 1.01571e+04 4.01551e+01 1.02873e+01 -8.77053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74217e+04 -1.77035e+04 -1.17626e+05 3.08426e+04 -8.67836e+04 Temperature Pressure (bar) Constr. rmsd 3.16766e+02 -4.09451e+01 1.93987e-04 DD step 2649999 load imb.: force 44.3% Step Time Lambda 2650000 53000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15828e+03 1.02163e+04 2.91280e+01 1.10752e+01 -8.77108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78700e+04 -1.77225e+04 -1.17888e+05 3.14043e+04 -8.64842e+04 Temperature Pressure (bar) Constr. rmsd 3.22535e+02 -6.56302e+01 2.02644e-04 DD step 2650999 load imb.: force 43.4% Step Time Lambda 2651000 53020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04435e+03 1.03084e+04 4.56791e+01 1.02408e+01 -8.65331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77476e+04 -1.78580e+04 -1.16730e+05 3.12800e+04 -8.54502e+04 Temperature Pressure (bar) Constr. rmsd 3.21258e+02 -8.13409e+01 2.13065e-04 DD step 2651999 load imb.: force 47.0% Step Time Lambda 2652000 53040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17105e+03 1.05585e+04 3.92873e+01 6.64765e+00 -8.74724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78657e+04 -1.79376e+04 -1.17500e+05 3.11073e+04 -8.63930e+04 Temperature Pressure (bar) Constr. rmsd 3.19485e+02 3.90351e+01 1.94219e-04 DD step 2652999 load imb.: force 49.4% Step Time Lambda 2653000 53060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39556e+03 1.03236e+04 2.75951e+01 1.14479e+00 -8.78679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72058e+04 -1.79300e+04 -1.17256e+05 3.12593e+04 -8.59965e+04 Temperature Pressure (bar) Constr. rmsd 3.21046e+02 1.96556e+01 2.07251e-04 DD step 2653999 load imb.: force 42.6% Step Time Lambda 2654000 53080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13839e+03 1.02539e+04 2.81400e+01 8.10469e+00 -8.74821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76044e+04 -1.77029e+04 -1.17361e+05 3.12020e+04 -8.61588e+04 Temperature Pressure (bar) Constr. rmsd 3.20457e+02 3.62951e+01 2.11345e-04 DD step 2654999 load imb.: force 47.3% Step Time Lambda 2655000 53100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44175e+03 1.01937e+04 4.04497e+01 4.01899e+00 -8.74875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68321e+04 -1.78614e+04 -1.16501e+05 3.12146e+04 -8.52865e+04 Temperature Pressure (bar) Constr. rmsd 3.20587e+02 -4.73941e+01 2.09696e-04 DD step 2655999 load imb.: force 44.6% Step Time Lambda 2656000 53120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07512e+03 1.02950e+04 4.28890e+01 6.16025e+00 -8.78071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71767e+04 -1.78355e+04 -1.17400e+05 3.13116e+04 -8.60884e+04 Temperature Pressure (bar) Constr. rmsd 3.21583e+02 -7.93640e+01 2.01524e-04 DD step 2656999 load imb.: force 45.4% Step Time Lambda 2657000 53140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95824e+03 1.04899e+04 4.25988e+01 6.80218e+00 -8.77116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72735e+04 -1.77610e+04 -1.17249e+05 3.07289e+04 -8.65198e+04 Temperature Pressure (bar) Constr. rmsd 3.15598e+02 -9.44717e+00 1.90751e-04 DD step 2657999 load imb.: force 44.8% Step Time Lambda 2658000 53160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04056e+03 1.02732e+04 4.73655e+01 3.37043e+00 -8.73886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73000e+04 -1.78657e+04 -1.17190e+05 3.13186e+04 -8.58712e+04 Temperature Pressure (bar) Constr. rmsd 3.21655e+02 -9.66030e+01 2.12361e-04 DD step 2658999 load imb.: force 43.0% Step Time Lambda 2659000 53180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03377e+03 1.02953e+04 2.99333e+01 7.01636e+00 -8.71919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69476e+04 -1.76278e+04 -1.16401e+05 3.10773e+04 -8.53239e+04 Temperature Pressure (bar) Constr. rmsd 3.19176e+02 5.63601e+01 2.05365e-04 DD step 2659999 load imb.: force 47.1% Step Time Lambda 2660000 53200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19495e+03 1.02365e+04 6.05759e+01 3.56244e+00 -8.71062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76946e+04 -1.78707e+04 -1.17176e+05 3.14919e+04 -8.56840e+04 Temperature Pressure (bar) Constr. rmsd 3.23435e+02 4.59005e+01 1.95378e-04 DD step 2660999 load imb.: force 41.3% Step Time Lambda 2661000 53220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07969e+03 1.02507e+04 3.43669e+01 3.15226e+00 -8.77606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74530e+04 -1.77553e+04 -1.17601e+05 3.11189e+04 -8.64822e+04 Temperature Pressure (bar) Constr. rmsd 3.19604e+02 -4.92729e+01 1.89751e-04 DD step 2661999 load imb.: force 42.6% Step Time Lambda 2662000 53240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97598e+03 1.01046e+04 3.80711e+01 3.32986e+00 -8.78005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68395e+04 -1.75661e+04 -1.17084e+05 3.15685e+04 -8.55156e+04 Temperature Pressure (bar) Constr. rmsd 3.24222e+02 -1.39869e+02 1.89561e-04 DD step 2662999 load imb.: force 41.1% Step Time Lambda 2663000 53260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02521e+03 1.01072e+04 3.43870e+01 3.83138e+00 -8.78165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69545e+04 -1.75813e+04 -1.17182e+05 3.14553e+04 -8.57264e+04 Temperature Pressure (bar) Constr. rmsd 3.23059e+02 -9.82458e+01 1.92159e-04 DD step 2663999 load imb.: force 46.4% Step Time Lambda 2664000 53280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22528e+03 1.02075e+04 2.34753e+01 4.57581e+00 -8.75609e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77490e+04 -1.78684e+04 -1.17717e+05 3.11917e+04 -8.65257e+04 Temperature Pressure (bar) Constr. rmsd 3.20352e+02 -9.49580e+01 1.86309e-04 DD step 2664999 load imb.: force 44.9% Step Time Lambda 2665000 53300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18789e+03 1.03377e+04 2.65762e+01 4.02830e+00 -8.71120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75225e+04 -1.79693e+04 -1.17048e+05 3.13642e+04 -8.56834e+04 Temperature Pressure (bar) Constr. rmsd 3.22123e+02 4.05737e+01 1.98255e-04 DD step 2665999 load imb.: force 43.3% Step Time Lambda 2666000 53320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06063e+03 1.04375e+04 2.60762e+01 1.15847e+00 -8.77049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76498e+04 -1.78068e+04 -1.17636e+05 3.07400e+04 -8.68961e+04 Temperature Pressure (bar) Constr. rmsd 3.15712e+02 -2.00821e+01 2.04275e-04 DD step 2666999 load imb.: force 43.5% Step Time Lambda 2667000 53340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19467e+03 1.05730e+04 4.46975e+01 3.53103e+00 -8.73815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78704e+04 -1.79464e+04 -1.17382e+05 3.10660e+04 -8.63164e+04 Temperature Pressure (bar) Constr. rmsd 3.19061e+02 -4.48698e+01 1.84369e-04 DD step 2667999 load imb.: force 41.6% Step Time Lambda 2668000 53360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20430e+03 1.03973e+04 2.48632e+01 3.38178e+00 -8.72692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75731e+04 -1.78349e+04 -1.17047e+05 3.09672e+04 -8.60802e+04 Temperature Pressure (bar) Constr. rmsd 3.18046e+02 1.26828e+01 1.94579e-04 DD step 2668999 load imb.: force 47.0% Step Time Lambda 2669000 53380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99300e+03 1.02391e+04 3.36038e+01 8.60564e+00 -8.68558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74438e+04 -1.77465e+04 -1.16772e+05 3.15524e+04 -8.52194e+04 Temperature Pressure (bar) Constr. rmsd 3.24056e+02 -1.45493e+01 1.88264e-04 DD step 2669999 load imb.: force 50.4% Step Time Lambda 2670000 53400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14822e+03 1.04150e+04 2.95164e+01 4.16031e+00 -8.76238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74003e+04 -1.80687e+04 -1.17496e+05 3.11500e+04 -8.63459e+04 Temperature Pressure (bar) Constr. rmsd 3.19924e+02 -6.06539e+01 1.82308e-04 DD step 2670999 load imb.: force 39.5% Step Time Lambda 2671000 53420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94583e+03 1.03667e+04 3.87334e+01 6.81547e+00 -8.82034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75731e+04 -1.77527e+04 -1.18171e+05 3.09361e+04 -8.72350e+04 Temperature Pressure (bar) Constr. rmsd 3.17726e+02 -6.05822e+01 1.86965e-04 DD step 2671999 load imb.: force 47.9% Step Time Lambda 2672000 53440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04056e+03 1.03316e+04 4.80869e+01 4.72690e+00 -8.78351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73386e+04 -1.77902e+04 -1.17539e+05 3.13088e+04 -8.62300e+04 Temperature Pressure (bar) Constr. rmsd 3.21555e+02 5.35550e+01 1.95658e-04 DD step 2672999 load imb.: force 42.0% Step Time Lambda 2673000 53460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94950e+03 1.02242e+04 3.09897e+01 1.25772e+01 -8.78749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73999e+04 -1.78092e+04 -1.17867e+05 3.09935e+04 -8.68733e+04 Temperature Pressure (bar) Constr. rmsd 3.18316e+02 1.04375e+01 1.95363e-04 DD step 2673999 load imb.: force 41.9% Step Time Lambda 2674000 53480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23401e+03 1.04127e+04 2.81135e+01 3.29650e+00 -8.77610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73142e+04 -1.77541e+04 -1.17151e+05 3.12891e+04 -8.58621e+04 Temperature Pressure (bar) Constr. rmsd 3.21352e+02 -6.22654e+01 2.05889e-04 DD step 2674999 load imb.: force 45.7% Step Time Lambda 2675000 53500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23158e+03 1.03543e+04 4.34288e+01 5.81654e+00 -8.74073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75594e+04 -1.77525e+04 -1.17084e+05 3.13093e+04 -8.57748e+04 Temperature Pressure (bar) Constr. rmsd 3.21560e+02 9.26723e+01 1.88101e-04 DD step 2675999 load imb.: force 41.3% Step Time Lambda 2676000 53520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25210e+03 1.04434e+04 3.11417e+01 1.61484e+00 -8.78004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76193e+04 -1.78048e+04 -1.17496e+05 3.09304e+04 -8.65658e+04 Temperature Pressure (bar) Constr. rmsd 3.17668e+02 -2.41745e+01 1.98037e-04 DD step 2676999 load imb.: force 43.0% Step Time Lambda 2677000 53540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19061e+03 1.02092e+04 5.67225e+01 5.20662e+00 -8.77891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66963e+04 -1.78372e+04 -1.16861e+05 3.13813e+04 -8.54796e+04 Temperature Pressure (bar) Constr. rmsd 3.22299e+02 -1.09690e+02 2.00696e-04 DD step 2677999 load imb.: force 43.6% Step Time Lambda 2678000 53560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14291e+03 1.05012e+04 3.88619e+01 2.18239e+00 -8.74145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77659e+04 -1.80379e+04 -1.17533e+05 3.12290e+04 -8.63042e+04 Temperature Pressure (bar) Constr. rmsd 3.20735e+02 -3.31746e+01 2.08429e-04 DD step 2678999 load imb.: force 44.1% Step Time Lambda 2679000 53580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02678e+03 1.04947e+04 3.16674e+01 2.24705e+00 -8.80201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73856e+04 -1.77888e+04 -1.17639e+05 3.09283e+04 -8.67108e+04 Temperature Pressure (bar) Constr. rmsd 3.17646e+02 -7.36010e+01 2.01634e-04 DD step 2679999 load imb.: force 45.6% Step Time Lambda 2680000 53600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13714e+03 1.03211e+04 3.71208e+01 1.28812e+01 -8.76007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75263e+04 -1.77532e+04 -1.17372e+05 3.11083e+04 -8.62636e+04 Temperature Pressure (bar) Constr. rmsd 3.19495e+02 -6.32389e+01 1.79732e-04 DD step 2680999 load imb.: force 45.8% Step Time Lambda 2681000 53620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02785e+03 1.04788e+04 2.99207e+01 3.89885e+00 -8.68373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74732e+04 -1.78491e+04 -1.16619e+05 3.10151e+04 -8.56040e+04 Temperature Pressure (bar) Constr. rmsd 3.18538e+02 -3.10398e+01 2.04764e-04 DD step 2681999 load imb.: force 43.1% Step Time Lambda 2682000 53640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16750e+03 1.03293e+04 3.85094e+01 5.00572e+00 -8.69947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76802e+04 -1.77905e+04 -1.16925e+05 3.12280e+04 -8.56969e+04 Temperature Pressure (bar) Constr. rmsd 3.20725e+02 2.51049e+01 1.91391e-04 DD step 2682999 load imb.: force 42.2% Step Time Lambda 2683000 53660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03925e+03 1.01231e+04 3.05292e+01 4.93699e+00 -8.71566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73275e+04 -1.77316e+04 -1.17018e+05 3.13687e+04 -8.56492e+04 Temperature Pressure (bar) Constr. rmsd 3.22170e+02 5.26706e+01 1.89735e-04 DD step 2683999 load imb.: force 49.2% Step Time Lambda 2684000 53680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03005e+03 1.03321e+04 5.41600e+01 8.62665e+00 -8.73322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77193e+04 -1.77470e+04 -1.17374e+05 3.11720e+04 -8.62016e+04 Temperature Pressure (bar) Constr. rmsd 3.20149e+02 1.23716e+01 2.06270e-04 DD step 2684999 load imb.: force 47.9% Step Time Lambda 2685000 53700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10311e+03 1.00458e+04 3.47951e+01 9.90404e+00 -8.76883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68334e+04 -1.77236e+04 -1.17052e+05 3.11507e+04 -8.59011e+04 Temperature Pressure (bar) Constr. rmsd 3.19930e+02 7.67754e+01 1.90120e-04 DD step 2685999 load imb.: force 41.0% Step Time Lambda 2686000 53720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02075e+03 1.04731e+04 4.99560e+01 7.59010e+00 -8.71550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77193e+04 -1.79335e+04 -1.17256e+05 3.13198e+04 -8.59366e+04 Temperature Pressure (bar) Constr. rmsd 3.21667e+02 -2.13503e+00 1.88607e-04 DD step 2686999 load imb.: force 45.7% Step Time Lambda 2687000 53740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29469e+03 1.01277e+04 3.66265e+01 4.65546e+00 -8.71161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67764e+04 -1.77198e+04 -1.16149e+05 3.10389e+04 -8.51097e+04 Temperature Pressure (bar) Constr. rmsd 3.18782e+02 -3.04391e+01 1.96324e-04 DD step 2687999 load imb.: force 44.2% Step Time Lambda 2688000 53760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10840e+03 1.00239e+04 2.82050e+01 2.52055e+00 -8.72455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72772e+04 -1.75687e+04 -1.16928e+05 3.06052e+04 -8.63232e+04 Temperature Pressure (bar) Constr. rmsd 3.14328e+02 4.31660e+00 1.83540e-04 DD step 2688999 load imb.: force 44.6% Step Time Lambda 2689000 53780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13235e+03 1.02961e+04 4.66079e+01 1.19355e+01 -8.79784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76665e+04 -1.78322e+04 -1.17990e+05 3.15862e+04 -8.64039e+04 Temperature Pressure (bar) Constr. rmsd 3.24404e+02 2.03790e+01 1.91698e-04 DD step 2689999 load imb.: force 41.6% Step Time Lambda 2690000 53800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18877e+03 1.03339e+04 4.08204e+01 9.62063e+00 -8.73129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74635e+04 -1.77586e+04 -1.16962e+05 3.05620e+04 -8.64000e+04 Temperature Pressure (bar) Constr. rmsd 3.13884e+02 -1.65798e+01 1.74978e-04 DD step 2690999 load imb.: force 49.0% Step Time Lambda 2691000 53820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32272e+03 1.03978e+04 3.91351e+01 2.50221e+00 -8.72428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82341e+04 -1.79811e+04 -1.17696e+05 3.17898e+04 -8.59060e+04 Temperature Pressure (bar) Constr. rmsd 3.26495e+02 6.81866e+01 2.07083e-04 DD step 2691999 load imb.: force 42.6% Step Time Lambda 2692000 53840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88126e+03 1.02122e+04 1.74892e+01 4.96351e+00 -8.73872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74744e+04 -1.77228e+04 -1.17469e+05 3.10038e+04 -8.64648e+04 Temperature Pressure (bar) Constr. rmsd 3.18421e+02 6.87320e+01 1.95657e-04 DD step 2692999 load imb.: force 43.1% Step Time Lambda 2693000 53860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90966e+03 1.02351e+04 4.16057e+01 5.56989e+00 -8.79121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75687e+04 -1.78370e+04 -1.18126e+05 3.08651e+04 -8.72608e+04 Temperature Pressure (bar) Constr. rmsd 3.16997e+02 -2.81310e+01 1.95458e-04 DD step 2693999 load imb.: force 45.5% Step Time Lambda 2694000 53880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07442e+03 1.03281e+04 6.19514e+01 5.26517e+00 -8.74526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72352e+04 -1.78274e+04 -1.17045e+05 3.10589e+04 -8.59866e+04 Temperature Pressure (bar) Constr. rmsd 3.18987e+02 2.49679e+01 2.08010e-04 DD step 2694999 load imb.: force 42.3% Step Time Lambda 2695000 53900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05965e+03 1.03528e+04 3.10233e+01 1.61297e+00 -8.68152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73665e+04 -1.77201e+04 -1.16457e+05 3.14221e+04 -8.50346e+04 Temperature Pressure (bar) Constr. rmsd 3.22718e+02 -2.98119e+01 2.09387e-04 DD step 2695999 load imb.: force 47.3% Step Time Lambda 2696000 53920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21217e+03 1.02160e+04 4.31887e+01 2.08904e+00 -8.83648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71457e+04 -1.78590e+04 -1.17896e+05 3.08292e+04 -8.70669e+04 Temperature Pressure (bar) Constr. rmsd 3.16628e+02 1.12866e+01 2.00332e-04 DD step 2696999 load imb.: force 45.0% Step Time Lambda 2697000 53940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04172e+03 1.01490e+04 1.60143e+01 6.36661e+00 -8.71763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73173e+04 -1.77152e+04 -1.16996e+05 3.14500e+04 -8.55456e+04 Temperature Pressure (bar) Constr. rmsd 3.23004e+02 -4.35800e+01 2.04091e-04 DD step 2697999 load imb.: force 44.0% Step Time Lambda 2698000 53960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13101e+03 1.04958e+04 4.26651e+01 1.46830e+00 -8.69971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79188e+04 -1.79014e+04 -1.17146e+05 3.13229e+04 -8.58234e+04 Temperature Pressure (bar) Constr. rmsd 3.21699e+02 1.14106e+02 1.98335e-04 DD step 2698999 load imb.: force 41.7% Step Time Lambda 2699000 53980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96288e+03 1.02161e+04 5.68603e+01 7.29475e+00 -8.75444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68392e+04 -1.77259e+04 -1.16866e+05 3.13213e+04 -8.55451e+04 Temperature Pressure (bar) Constr. rmsd 3.21682e+02 2.12979e+01 1.90173e-04 DD step 2699999 load imb.: force 46.8% Step Time Lambda 2700000 54000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13719e+03 1.04145e+04 4.85312e+01 6.84136e+00 -8.77314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78481e+04 -1.79105e+04 -1.17883e+05 3.12544e+04 -8.66285e+04 Temperature Pressure (bar) Constr. rmsd 3.20995e+02 4.50576e+01 1.89685e-04 DD step 2700999 load imb.: force 43.6% Step Time Lambda 2701000 54020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06339e+03 1.03547e+04 2.74675e+01 6.63469e+00 -8.78995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73028e+04 -1.75768e+04 -1.17327e+05 3.09553e+04 -8.63716e+04 Temperature Pressure (bar) Constr. rmsd 3.17924e+02 3.60242e+01 2.29697e-04 DD step 2701999 load imb.: force 46.6% Step Time Lambda 2702000 54040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03873e+03 1.05533e+04 2.84074e+01 6.74757e-01 -8.72622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75007e+04 -1.77381e+04 -1.16880e+05 3.11089e+04 -8.57710e+04 Temperature Pressure (bar) Constr. rmsd 3.19501e+02 -5.21738e+00 1.91765e-04 DD step 2702999 load imb.: force 46.5% Step Time Lambda 2703000 54060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26427e+03 1.04854e+04 3.56832e+01 3.28041e+00 -8.73461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74232e+04 -1.79161e+04 -1.16897e+05 3.11884e+04 -8.57083e+04 Temperature Pressure (bar) Constr. rmsd 3.20318e+02 -3.23488e+00 1.94422e-04 DD step 2703999 load imb.: force 41.9% Step Time Lambda 2704000 54080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08992e+03 1.02765e+04 4.91038e+01 4.40398e+00 -8.76598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75907e+04 -1.77706e+04 -1.17601e+05 3.08260e+04 -8.67752e+04 Temperature Pressure (bar) Constr. rmsd 3.16596e+02 -1.42271e+01 1.89354e-04 DD step 2704999 load imb.: force 46.5% Step Time Lambda 2705000 54100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85270e+03 1.01454e+04 3.89640e+01 4.98236e+00 -8.78372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74145e+04 -1.75052e+04 -1.17715e+05 3.10370e+04 -8.66778e+04 Temperature Pressure (bar) Constr. rmsd 3.18763e+02 2.86016e+01 2.07477e-04 DD step 2705999 load imb.: force 43.1% Step Time Lambda 2706000 54120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28909e+03 1.04548e+04 4.02973e+01 4.17132e+00 -8.77252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76942e+04 -1.79686e+04 -1.17600e+05 3.13107e+04 -8.62890e+04 Temperature Pressure (bar) Constr. rmsd 3.21574e+02 1.16473e+01 2.01942e-04 DD step 2706999 load imb.: force 44.6% Step Time Lambda 2707000 54140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92456e+03 1.02773e+04 5.78183e+01 4.59633e+00 -8.72311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72891e+04 -1.77339e+04 -1.16990e+05 3.09502e+04 -8.60396e+04 Temperature Pressure (bar) Constr. rmsd 3.17871e+02 1.05482e+02 1.86350e-04 DD step 2707999 load imb.: force 42.5% Step Time Lambda 2708000 54160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93882e+03 1.04790e+04 4.39934e+01 5.52076e+00 -8.80858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75701e+04 -1.78012e+04 -1.17990e+05 3.04159e+04 -8.75739e+04 Temperature Pressure (bar) Constr. rmsd 3.12384e+02 2.80207e+01 1.80349e-04 DD step 2708999 load imb.: force 45.4% Step Time Lambda 2709000 54180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37995e+03 1.02858e+04 3.18712e+01 5.53682e+00 -8.77340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76440e+04 -1.78785e+04 -1.17553e+05 3.09264e+04 -8.66268e+04 Temperature Pressure (bar) Constr. rmsd 3.17627e+02 -6.31338e+01 1.86090e-04 DD step 2709999 load imb.: force 45.7% Step Time Lambda 2710000 54200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92319e+03 1.04307e+04 6.80708e+01 3.33985e+00 -8.80808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76927e+04 -1.77053e+04 -1.18054e+05 3.15730e+04 -8.64805e+04 Temperature Pressure (bar) Constr. rmsd 3.24268e+02 9.21554e+01 1.94314e-04 DD step 2710999 load imb.: force 44.1% Step Time Lambda 2711000 54220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04280e+03 1.03015e+04 6.40544e+01 1.15759e+01 -8.79181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76462e+04 -1.77747e+04 -1.17919e+05 3.07294e+04 -8.71898e+04 Temperature Pressure (bar) Constr. rmsd 3.15604e+02 2.44872e+01 1.86947e-04 DD step 2711999 load imb.: force 45.6% Step Time Lambda 2712000 54240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18826e+03 1.01788e+04 4.54681e+01 4.02431e+00 -8.77191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73499e+04 -1.78097e+04 -1.17462e+05 3.08217e+04 -8.66404e+04 Temperature Pressure (bar) Constr. rmsd 3.16552e+02 -7.06436e+01 1.80779e-04 DD step 2712999 load imb.: force 41.9% Step Time Lambda 2713000 54260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32122e+03 1.02809e+04 5.66728e+01 5.11010e+00 -8.76841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76513e+04 -1.77862e+04 -1.17458e+05 3.11854e+04 -8.62723e+04 Temperature Pressure (bar) Constr. rmsd 3.20287e+02 8.05450e+00 1.92359e-04 DD step 2713999 load imb.: force 43.8% Step Time Lambda 2714000 54280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98990e+03 1.02083e+04 4.35528e+01 1.75088e+00 -8.76318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73643e+04 -1.76228e+04 -1.17375e+05 3.09898e+04 -8.63855e+04 Temperature Pressure (bar) Constr. rmsd 3.18278e+02 -4.22385e+01 1.97584e-04 DD step 2714999 load imb.: force 42.9% Step Time Lambda 2715000 54300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.47058e+03 1.03609e+04 3.09079e+01 1.57954e+01 -8.78146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81585e+04 -1.80135e+04 -1.18108e+05 3.14185e+04 -8.66899e+04 Temperature Pressure (bar) Constr. rmsd 3.22681e+02 2.72373e+01 1.94394e-04 DD step 2715999 load imb.: force 41.7% Step Time Lambda 2716000 54320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07971e+03 1.05369e+04 2.71478e+01 6.43317e+00 -8.76589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75139e+04 -1.77669e+04 -1.17290e+05 3.06541e+04 -8.66354e+04 Temperature Pressure (bar) Constr. rmsd 3.14830e+02 -1.06128e+02 1.87160e-04 DD step 2716999 load imb.: force 43.6% Step Time Lambda 2717000 54340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40774e+03 1.04672e+04 4.01021e+01 5.34694e+00 -8.82078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73747e+04 -1.78366e+04 -1.17499e+05 3.09280e+04 -8.65708e+04 Temperature Pressure (bar) Constr. rmsd 3.17643e+02 -7.44096e+01 1.88618e-04 DD step 2717999 load imb.: force 46.7% Step Time Lambda 2718000 54360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09254e+03 1.02147e+04 4.08547e+01 7.92680e+00 -8.73921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72167e+04 -1.77546e+04 -1.17007e+05 3.11705e+04 -8.58370e+04 Temperature Pressure (bar) Constr. rmsd 3.20134e+02 -5.95178e+01 2.10927e-04 Writing checkpoint, step 2718905 at Tue Dec 2 15:52:06 2014 DD step 2718999 load imb.: force 43.5% Step Time Lambda 2719000 54380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28990e+03 1.02947e+04 2.74334e+01 1.16142e+01 -8.68532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75021e+04 -1.78718e+04 -1.16603e+05 3.08917e+04 -8.57117e+04 Temperature Pressure (bar) Constr. rmsd 3.17270e+02 -3.87677e+00 1.94149e-04 DD step 2719999 load imb.: force 47.1% Step Time Lambda 2720000 54400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29360e+03 1.04728e+04 2.44301e+01 1.02783e+01 -8.76649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77713e+04 -1.79385e+04 -1.17574e+05 3.14449e+04 -8.61287e+04 Temperature Pressure (bar) Constr. rmsd 3.22952e+02 -1.09617e+01 1.91684e-04 DD step 2720999 load imb.: force 43.9% Step Time Lambda 2721000 54420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99679e+03 1.04183e+04 2.55966e+01 7.75825e+00 -8.72460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76040e+04 -1.77874e+04 -1.17189e+05 3.08160e+04 -8.63730e+04 Temperature Pressure (bar) Constr. rmsd 3.16493e+02 -3.60411e+01 1.97295e-04 DD step 2721999 load imb.: force 49.6% Step Time Lambda 2722000 54440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06866e+03 1.02825e+04 3.64855e+01 1.21393e+01 -8.76049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69819e+04 -1.76845e+04 -1.16872e+05 3.14416e+04 -8.54299e+04 Temperature Pressure (bar) Constr. rmsd 3.22918e+02 2.91283e+01 1.98792e-04 DD step 2722999 load imb.: force 46.6% Step Time Lambda 2723000 54460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33522e+03 1.05103e+04 3.99139e+01 7.46871e+00 -8.72424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77398e+04 -1.80138e+04 -1.17103e+05 3.15115e+04 -8.55916e+04 Temperature Pressure (bar) Constr. rmsd 3.23636e+02 3.17694e+01 2.04928e-04 DD step 2723999 load imb.: force 41.6% Step Time Lambda 2724000 54480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15755e+03 1.02661e+04 2.35392e+01 6.08745e+00 -8.80094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69179e+04 -1.77856e+04 -1.17259e+05 3.10156e+04 -8.62439e+04 Temperature Pressure (bar) Constr. rmsd 3.18543e+02 -1.23928e+01 1.92887e-04 DD step 2724999 load imb.: force 45.5% Step Time Lambda 2725000 54500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23308e+03 1.02076e+04 3.95153e+01 1.81145e+00 -8.73036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73111e+04 -1.77945e+04 -1.16927e+05 3.11211e+04 -8.58061e+04 Temperature Pressure (bar) Constr. rmsd 3.19627e+02 5.57050e+01 2.12285e-04 DD step 2725999 load imb.: force 42.9% Step Time Lambda 2726000 54520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24084e+03 1.05414e+04 3.13837e+01 5.98182e+00 -8.72151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78390e+04 -1.79871e+04 -1.17222e+05 3.19007e+04 -8.53209e+04 Temperature Pressure (bar) Constr. rmsd 3.27634e+02 3.16907e+01 1.99195e-04 DD step 2726999 load imb.: force 45.4% Step Time Lambda 2727000 54540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04809e+03 1.02533e+04 4.82141e+01 1.71710e+01 -8.72684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72627e+04 -1.77665e+04 -1.16931e+05 3.09805e+04 -8.59503e+04 Temperature Pressure (bar) Constr. rmsd 3.18183e+02 -4.40047e+01 1.73533e-04 DD step 2727999 load imb.: force 43.1% Step Time Lambda 2728000 54560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23487e+03 1.00834e+04 4.48570e+01 7.55532e+00 -8.74867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71274e+04 -1.78874e+04 -1.17131e+05 3.11818e+04 -8.59490e+04 Temperature Pressure (bar) Constr. rmsd 3.20250e+02 -6.09993e+01 1.98097e-04 DD step 2728999 load imb.: force 44.9% Step Time Lambda 2729000 54580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18179e+03 1.03256e+04 2.85382e+01 6.86578e+00 -8.76773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80029e+04 -1.77291e+04 -1.17866e+05 3.14914e+04 -8.63751e+04 Temperature Pressure (bar) Constr. rmsd 3.23430e+02 1.20208e+01 1.97860e-04 DD step 2729999 load imb.: force 46.4% Step Time Lambda 2730000 54600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17455e+03 1.01454e+04 3.70233e+01 2.43679e+00 -8.71384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71800e+04 -1.76813e+04 -1.16640e+05 3.11909e+04 -8.54495e+04 Temperature Pressure (bar) Constr. rmsd 3.20344e+02 -3.94494e+01 1.98760e-04 DD step 2730999 load imb.: force 49.5% Step Time Lambda 2731000 54620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11458e+03 1.02741e+04 3.57366e+01 4.45052e+00 -8.73664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75929e+04 -1.76853e+04 -1.17216e+05 3.09275e+04 -8.62883e+04 Temperature Pressure (bar) Constr. rmsd 3.17638e+02 -1.01841e+00 1.96448e-04 DD step 2731999 load imb.: force 46.7% Step Time Lambda 2732000 54640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92129e+03 1.03287e+04 2.77529e+01 4.40601e+00 -8.74663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76157e+04 -1.76503e+04 -1.17450e+05 3.19350e+04 -8.55152e+04 Temperature Pressure (bar) Constr. rmsd 3.27986e+02 -2.56939e+01 2.13854e-04 DD step 2732999 load imb.: force 43.8% Step Time Lambda 2733000 54660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00628e+03 1.03792e+04 4.87923e+01 7.30956e+00 -8.72057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73292e+04 -1.79794e+04 -1.17073e+05 3.12338e+04 -8.58390e+04 Temperature Pressure (bar) Constr. rmsd 3.20784e+02 -1.30860e+02 2.02401e-04 DD step 2733999 load imb.: force 45.1% Step Time Lambda 2734000 54680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07851e+03 1.03846e+04 2.92064e+01 3.89959e+00 -8.76815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76819e+04 -1.79069e+04 -1.17774e+05 3.09813e+04 -8.67927e+04 Temperature Pressure (bar) Constr. rmsd 3.18190e+02 -1.99947e+01 1.93716e-04 DD step 2734999 load imb.: force 42.2% Step Time Lambda 2735000 54700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05112e+03 1.03894e+04 3.81221e+01 1.15209e+01 -8.67912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75078e+04 -1.78006e+04 -1.16609e+05 3.11972e+04 -8.54122e+04 Temperature Pressure (bar) Constr. rmsd 3.20408e+02 3.05999e+01 1.92351e-04 DD step 2735999 load imb.: force 46.9% Step Time Lambda 2736000 54720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24459e+03 1.04036e+04 5.08074e+01 9.50584e+00 -8.72833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75858e+04 -1.78869e+04 -1.17048e+05 3.16594e+04 -8.53881e+04 Temperature Pressure (bar) Constr. rmsd 3.25155e+02 6.97528e+01 1.97325e-04 DD step 2736999 load imb.: force 46.4% Step Time Lambda 2737000 54740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94184e+03 1.06066e+04 6.16874e+01 5.56622e+00 -8.78094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77169e+04 -1.78136e+04 -1.17724e+05 3.12661e+04 -8.64581e+04 Temperature Pressure (bar) Constr. rmsd 3.21116e+02 -1.23567e+01 1.89159e-04 DD step 2737999 load imb.: force 46.0% Step Time Lambda 2738000 54760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07813e+03 1.05215e+04 3.83308e+01 6.99897e+00 -8.74622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71452e+04 -1.79169e+04 -1.16879e+05 3.11123e+04 -8.57670e+04 Temperature Pressure (bar) Constr. rmsd 3.19536e+02 -3.10867e+01 1.93863e-04 DD step 2738999 load imb.: force 46.0% Step Time Lambda 2739000 54780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99699e+03 1.04243e+04 3.83915e+01 1.68462e+00 -8.69251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78797e+04 -1.78973e+04 -1.17241e+05 3.10150e+04 -8.62258e+04 Temperature Pressure (bar) Constr. rmsd 3.18537e+02 3.26733e+01 1.99353e-04 DD step 2739999 load imb.: force 46.7% Step Time Lambda 2740000 54800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17526e+03 1.02456e+04 2.79724e+01 3.17136e+00 -8.74695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75651e+04 -1.77863e+04 -1.17369e+05 3.10932e+04 -8.62756e+04 Temperature Pressure (bar) Constr. rmsd 3.19340e+02 -1.60904e+00 1.84035e-04 DD step 2740999 load imb.: force 42.0% Step Time Lambda 2741000 54820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18345e+03 1.01004e+04 2.69721e+01 4.86520e+00 -8.75464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71375e+04 -1.77704e+04 -1.17139e+05 3.11508e+04 -8.59879e+04 Temperature Pressure (bar) Constr. rmsd 3.19931e+02 1.71482e+00 1.96015e-04 DD step 2741999 load imb.: force 43.3% Step Time Lambda 2742000 54840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10988e+03 1.06273e+04 5.01903e+01 8.47128e+00 -8.74319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75124e+04 -1.79471e+04 -1.17096e+05 3.14302e+04 -8.56654e+04 Temperature Pressure (bar) Constr. rmsd 3.22801e+02 -1.12494e+01 2.04482e-04 DD step 2742999 load imb.: force 46.9% Step Time Lambda 2743000 54860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10540e+03 1.01828e+04 5.20270e+01 4.97628e+00 -8.73735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74988e+04 -1.78677e+04 -1.17395e+05 3.12850e+04 -8.61098e+04 Temperature Pressure (bar) Constr. rmsd 3.21310e+02 -3.90683e+01 1.95550e-04 DD step 2743999 load imb.: force 44.3% Step Time Lambda 2744000 54880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05072e+03 1.03572e+04 3.41551e+01 6.60139e+00 -8.74357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79078e+04 -1.79281e+04 -1.17823e+05 3.12200e+04 -8.66029e+04 Temperature Pressure (bar) Constr. rmsd 3.20642e+02 5.36497e+01 1.96522e-04 DD step 2744999 load imb.: force 41.9% Step Time Lambda 2745000 54900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19128e+03 1.04006e+04 1.26143e+01 6.80541e+00 -8.73581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77383e+04 -1.80301e+04 -1.17515e+05 3.10159e+04 -8.64992e+04 Temperature Pressure (bar) Constr. rmsd 3.18547e+02 -6.96272e+00 2.12782e-04 DD step 2745999 load imb.: force 45.1% Step Time Lambda 2746000 54920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14427e+03 1.02654e+04 3.62563e+01 4.39178e+00 -8.71371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68705e+04 -1.76153e+04 -1.16173e+05 3.15334e+04 -8.46392e+04 Temperature Pressure (bar) Constr. rmsd 3.23861e+02 9.79930e+01 1.97192e-04 DD step 2746999 load imb.: force 46.7% Step Time Lambda 2747000 54940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21233e+03 1.01248e+04 3.68365e+01 5.84153e+00 -8.77369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75660e+04 -1.77822e+04 -1.17705e+05 3.11146e+04 -8.65908e+04 Temperature Pressure (bar) Constr. rmsd 3.19560e+02 2.19198e+01 1.94095e-04 DD step 2747999 load imb.: force 44.2% Step Time Lambda 2748000 54960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40920e+03 1.02495e+04 2.91670e+01 1.15480e+01 -8.76686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76385e+04 -1.79216e+04 -1.17529e+05 3.14428e+04 -8.60865e+04 Temperature Pressure (bar) Constr. rmsd 3.22930e+02 1.10303e+02 1.98410e-04 DD step 2748999 load imb.: force 43.9% Step Time Lambda 2749000 54980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09431e+03 1.02074e+04 5.16384e+01 4.73135e+00 -8.74967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70491e+04 -1.77342e+04 -1.16922e+05 3.11129e+04 -8.58089e+04 Temperature Pressure (bar) Constr. rmsd 3.19542e+02 5.72225e+01 1.93225e-04 DD step 2749999 load imb.: force 43.0% Step Time Lambda 2750000 55000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95866e+03 1.02979e+04 5.14517e+01 8.58390e+00 -8.71794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75762e+04 -1.80017e+04 -1.17441e+05 3.14535e+04 -8.59873e+04 Temperature Pressure (bar) Constr. rmsd 3.23040e+02 -1.87497e+01 2.04346e-04 DD step 2750999 load imb.: force 45.7% Step Time Lambda 2751000 55020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22352e+03 1.02820e+04 5.75638e+01 1.19825e+01 -8.70833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76674e+04 -1.79018e+04 -1.17078e+05 3.12781e+04 -8.57994e+04 Temperature Pressure (bar) Constr. rmsd 3.21239e+02 8.29719e+01 1.99643e-04 DD step 2751999 load imb.: force 43.3% Step Time Lambda 2752000 55040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27436e+03 1.01560e+04 4.76301e+01 5.69920e+00 -8.75494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73443e+04 -1.78562e+04 -1.17266e+05 3.12674e+04 -8.59987e+04 Temperature Pressure (bar) Constr. rmsd 3.21129e+02 -4.15548e+01 1.97106e-04 DD step 2752999 load imb.: force 46.0% Step Time Lambda 2753000 55060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11105e+03 1.03551e+04 3.82216e+01 9.43308e+00 -8.71359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78848e+04 -1.79802e+04 -1.17487e+05 3.15688e+04 -8.59184e+04 Temperature Pressure (bar) Constr. rmsd 3.24224e+02 -8.87317e+01 2.00341e-04 DD step 2753999 load imb.: force 44.0% Step Time Lambda 2754000 55080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19041e+03 1.02699e+04 3.48218e+01 5.10080e+00 -8.63743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79616e+04 -1.79644e+04 -1.16800e+05 3.12812e+04 -8.55189e+04 Temperature Pressure (bar) Constr. rmsd 3.21271e+02 -3.37278e+01 1.84110e-04 DD step 2754999 load imb.: force 47.0% Step Time Lambda 2755000 55100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96758e+03 1.02944e+04 3.39226e+01 7.22510e+00 -8.79423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75620e+04 -1.77322e+04 -1.17933e+05 3.14177e+04 -8.65156e+04 Temperature Pressure (bar) Constr. rmsd 3.22673e+02 1.05129e+02 2.02412e-04 DD step 2755999 load imb.: force 47.4% Step Time Lambda 2756000 55120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23506e+03 1.00923e+04 4.17325e+01 8.38974e+00 -8.76774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67969e+04 -1.76721e+04 -1.16769e+05 3.09499e+04 -8.58190e+04 Temperature Pressure (bar) Constr. rmsd 3.17868e+02 4.06196e+01 1.90429e-04 DD step 2756999 load imb.: force 48.0% Step Time Lambda 2757000 55140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98628e+03 1.04454e+04 4.23964e+01 4.22988e+00 -8.75868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76485e+04 -1.79884e+04 -1.17745e+05 3.15897e+04 -8.61557e+04 Temperature Pressure (bar) Constr. rmsd 3.24439e+02 -3.13674e+01 2.18023e-04 DD step 2757999 load imb.: force 43.7% Step Time Lambda 2758000 55160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20278e+03 1.03368e+04 4.27756e+01 5.64713e+00 -8.70466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74460e+04 -1.79643e+04 -1.16869e+05 3.09220e+04 -8.59469e+04 Temperature Pressure (bar) Constr. rmsd 3.17581e+02 -7.99249e-01 2.00321e-04 DD step 2758999 load imb.: force 46.7% Step Time Lambda 2759000 55180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03488e+03 1.03820e+04 3.65077e+01 4.09506e+00 -8.80600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71023e+04 -1.77772e+04 -1.17482e+05 3.12655e+04 -8.62166e+04 Temperature Pressure (bar) Constr. rmsd 3.21109e+02 3.73192e+01 1.93942e-04 DD step 2759999 load imb.: force 46.1% Step Time Lambda 2760000 55200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10881e+03 1.01934e+04 3.94768e+01 1.63455e+00 -8.68795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73424e+04 -1.77051e+04 -1.16584e+05 3.13173e+04 -8.52663e+04 Temperature Pressure (bar) Constr. rmsd 3.21642e+02 -2.54931e+01 2.06179e-04 DD step 2760999 load imb.: force 44.3% Step Time Lambda 2761000 55220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09451e+03 1.02881e+04 5.23184e+01 9.91247e+00 -8.69491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72783e+04 -1.77318e+04 -1.16514e+05 3.17683e+04 -8.47460e+04 Temperature Pressure (bar) Constr. rmsd 3.26274e+02 6.88221e+01 2.06173e-04 DD step 2761999 load imb.: force 45.4% Step Time Lambda 2762000 55240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09176e+03 1.02379e+04 4.55980e+01 5.89695e+00 -8.71457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78153e+04 -1.76740e+04 -1.17254e+05 3.13926e+04 -8.58613e+04 Temperature Pressure (bar) Constr. rmsd 3.22415e+02 1.23582e+01 1.86801e-04 DD step 2762999 load imb.: force 45.2% Step Time Lambda 2763000 55260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93851e+03 1.05124e+04 3.79440e+01 7.05965e+00 -8.64576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80280e+04 -1.78178e+04 -1.16807e+05 3.11501e+04 -8.56574e+04 Temperature Pressure (bar) Constr. rmsd 3.19924e+02 7.10520e+01 1.94351e-04 DD step 2763999 load imb.: force 47.8% Step Time Lambda 2764000 55280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13970e+03 1.01963e+04 2.98426e+01 7.88514e+00 -8.74153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77526e+04 -1.78020e+04 -1.17596e+05 3.12597e+04 -8.63365e+04 Temperature Pressure (bar) Constr. rmsd 3.21050e+02 8.50911e+00 1.92164e-04 DD step 2764999 load imb.: force 44.1% Step Time Lambda 2765000 55300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80049e+03 1.03098e+04 3.15955e+01 5.12651e+00 -8.72257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72694e+04 -1.76256e+04 -1.16974e+05 3.11146e+04 -8.58590e+04 Temperature Pressure (bar) Constr. rmsd 3.19560e+02 -2.59415e+01 1.93838e-04 DD step 2765999 load imb.: force 43.0% Step Time Lambda 2766000 55320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.58144e+03 1.03084e+04 4.47134e+01 9.34032e+00 -8.70535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69877e+04 -1.75826e+04 -1.16680e+05 3.13818e+04 -8.52980e+04 Temperature Pressure (bar) Constr. rmsd 3.22304e+02 -4.67844e+01 1.94766e-04 DD step 2766999 load imb.: force 46.2% Step Time Lambda 2767000 55340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06754e+03 1.03814e+04 4.61196e+01 4.18106e+00 -8.75137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72727e+04 -1.78306e+04 -1.17118e+05 3.12793e+04 -8.58385e+04 Temperature Pressure (bar) Constr. rmsd 3.21252e+02 3.59388e+01 1.97881e-04 DD step 2767999 load imb.: force 48.3% Step Time Lambda 2768000 55360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.74791e+03 1.02183e+04 5.04906e+01 1.30308e+00 -8.74897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73557e+04 -1.76341e+04 -1.17461e+05 3.18455e+04 -8.56160e+04 Temperature Pressure (bar) Constr. rmsd 3.27066e+02 5.06785e+01 1.95514e-04 DD step 2768999 load imb.: force 42.3% Step Time Lambda 2769000 55380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86290e+03 1.03410e+04 5.90968e+01 1.67811e+00 -8.74923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71072e+04 -1.75347e+04 -1.16869e+05 3.09424e+04 -8.59270e+04 Temperature Pressure (bar) Constr. rmsd 3.17791e+02 -1.41481e+01 1.93699e-04 DD step 2769999 load imb.: force 42.1% Step Time Lambda 2770000 55400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20056e+03 1.02882e+04 5.54832e+01 7.38392e+00 -8.74837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77881e+04 -1.76232e+04 -1.17343e+05 3.14502e+04 -8.58932e+04 Temperature Pressure (bar) Constr. rmsd 3.23007e+02 1.25264e+00 1.94909e-04 DD step 2770999 load imb.: force 43.5% Step Time Lambda 2771000 55420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04432e+03 1.01462e+04 4.12076e+01 9.11780e+00 -8.75491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65904e+04 -1.77276e+04 -1.16626e+05 3.10979e+04 -8.55283e+04 Temperature Pressure (bar) Constr. rmsd 3.19388e+02 -1.22087e+02 1.93480e-04 DD step 2771999 load imb.: force 48.9% Step Time Lambda 2772000 55440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12083e+03 1.05821e+04 5.74390e+01 4.14972e+00 -8.80977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80419e+04 -1.77729e+04 -1.18148e+05 3.13810e+04 -8.67669e+04 Temperature Pressure (bar) Constr. rmsd 3.22296e+02 5.45561e+01 1.93529e-04 DD step 2772999 load imb.: force 42.5% Step Time Lambda 2773000 55460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91622e+03 1.02197e+04 3.49632e+01 2.21146e+00 -8.70930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74975e+04 -1.77740e+04 -1.17192e+05 3.16375e+04 -8.55541e+04 Temperature Pressure (bar) Constr. rmsd 3.24930e+02 1.52005e+01 2.02396e-04 DD step 2773999 load imb.: force 45.2% Step Time Lambda 2774000 55480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12495e+03 1.02484e+04 3.20276e+01 5.91712e+00 -8.77686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73182e+04 -1.78430e+04 -1.17518e+05 3.08385e+04 -8.66799e+04 Temperature Pressure (bar) Constr. rmsd 3.16724e+02 -1.71949e+01 1.92983e-04 DD step 2774999 load imb.: force 47.8% Step Time Lambda 2775000 55500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96935e+03 1.02426e+04 3.27761e+01 6.84773e+00 -8.74114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75111e+04 -1.77601e+04 -1.17431e+05 3.11615e+04 -8.62695e+04 Temperature Pressure (bar) Constr. rmsd 3.20042e+02 -7.90147e+01 1.99011e-04 DD step 2775999 load imb.: force 49.7% Step Time Lambda 2776000 55520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28078e+03 1.05038e+04 3.74459e+01 2.60550e+00 -8.70894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78342e+04 -1.79287e+04 -1.17028e+05 3.13622e+04 -8.56655e+04 Temperature Pressure (bar) Constr. rmsd 3.22102e+02 -4.56425e+01 1.72949e-04 DD step 2776999 load imb.: force 45.2% Step Time Lambda 2777000 55540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93113e+03 1.04415e+04 2.68509e+01 7.29873e+00 -8.71988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72905e+04 -1.76125e+04 -1.16695e+05 3.13186e+04 -8.53764e+04 Temperature Pressure (bar) Constr. rmsd 3.21655e+02 -2.43998e+01 2.00539e-04 DD step 2777999 load imb.: force 45.4% Step Time Lambda 2778000 55560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27686e+03 1.04213e+04 3.94236e+01 8.80571e+00 -8.79717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77457e+04 -1.78415e+04 -1.17813e+05 3.15704e+04 -8.62422e+04 Temperature Pressure (bar) Constr. rmsd 3.24240e+02 6.92485e+00 1.97821e-04 DD step 2778999 load imb.: force 41.8% Step Time Lambda 2779000 55580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99672e+03 1.02714e+04 6.05609e+01 6.13295e+00 -8.75616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69574e+04 -1.77584e+04 -1.16943e+05 3.11881e+04 -8.57544e+04 Temperature Pressure (bar) Constr. rmsd 3.20315e+02 2.28969e+01 1.83919e-04 DD step 2779999 load imb.: force 42.9% Step Time Lambda 2780000 55600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01267e+03 1.03917e+04 3.82312e+01 3.58075e+00 -8.77515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74234e+04 -1.78531e+04 -1.17582e+05 3.12432e+04 -8.63386e+04 Temperature Pressure (bar) Constr. rmsd 3.20881e+02 -7.42532e+01 2.02161e-04 DD step 2780999 load imb.: force 45.2% Step Time Lambda 2781000 55620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19766e+03 1.04559e+04 3.11329e+01 3.62020e+00 -8.70867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77269e+04 -1.79762e+04 -1.17101e+05 3.12938e+04 -8.58077e+04 Temperature Pressure (bar) Constr. rmsd 3.21400e+02 4.94033e+01 2.05195e-04 DD step 2781999 load imb.: force 41.6% Step Time Lambda 2782000 55640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14856e+03 1.02262e+04 3.84536e+01 6.85272e+00 -8.78573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71304e+04 -1.77229e+04 -1.17291e+05 3.13264e+04 -8.59642e+04 Temperature Pressure (bar) Constr. rmsd 3.21735e+02 4.34757e+01 1.94850e-04 DD step 2782999 load imb.: force 46.1% Step Time Lambda 2783000 55660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22272e+03 1.02017e+04 3.07327e+01 3.94337e+00 -8.76210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74038e+04 -1.79519e+04 -1.17518e+05 3.12237e+04 -8.62939e+04 Temperature Pressure (bar) Constr. rmsd 3.20680e+02 5.48798e+01 1.97107e-04 DD step 2783999 load imb.: force 43.4% Step Time Lambda 2784000 55680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10317e+03 1.04635e+04 2.23238e+01 1.44059e+01 -8.75505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77737e+04 -1.78905e+04 -1.17611e+05 3.12120e+04 -8.63993e+04 Temperature Pressure (bar) Constr. rmsd 3.20560e+02 6.21892e+01 1.96887e-04 DD step 2784999 load imb.: force 43.1% Step Time Lambda 2785000 55700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20776e+03 1.02532e+04 4.77073e+01 5.86309e+00 -8.77814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75328e+04 -1.77332e+04 -1.17533e+05 3.10635e+04 -8.64694e+04 Temperature Pressure (bar) Constr. rmsd 3.19035e+02 6.39784e+00 1.86835e-04 DD step 2785999 load imb.: force 41.6% Step Time Lambda 2786000 55720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04778e+03 1.04381e+04 2.83494e+01 2.53127e+00 -8.77133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77856e+04 -1.78648e+04 -1.17847e+05 3.10000e+04 -8.68468e+04 Temperature Pressure (bar) Constr. rmsd 3.18383e+02 -9.84748e+00 2.02012e-04 DD step 2786999 load imb.: force 46.4% Step Time Lambda 2787000 55740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23023e+03 1.01439e+04 3.59246e+01 7.58336e+00 -8.72177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70137e+04 -1.77804e+04 -1.16594e+05 3.10906e+04 -8.55036e+04 Temperature Pressure (bar) Constr. rmsd 3.19313e+02 -6.41862e+01 2.04930e-04 DD step 2787999 load imb.: force 46.3% Step Time Lambda 2788000 55760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11724e+03 1.03898e+04 5.35001e+01 5.66502e+00 -8.74745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76784e+04 -1.78102e+04 -1.17397e+05 3.13522e+04 -8.60447e+04 Temperature Pressure (bar) Constr. rmsd 3.22000e+02 4.94176e+01 2.00417e-04 DD step 2788999 load imb.: force 41.9% Step Time Lambda 2789000 55780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79083e+03 1.01669e+04 2.73604e+01 1.07686e+01 -8.69535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68372e+04 -1.74775e+04 -1.16272e+05 3.08874e+04 -8.53849e+04 Temperature Pressure (bar) Constr. rmsd 3.17227e+02 -8.93390e+01 1.97394e-04 DD step 2789999 load imb.: force 44.2% Step Time Lambda 2790000 55800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36723e+03 1.01599e+04 2.45917e+01 5.76523e+00 -8.76227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71914e+04 -1.78233e+04 -1.17080e+05 3.06943e+04 -8.63856e+04 Temperature Pressure (bar) Constr. rmsd 3.15243e+02 -4.31127e+01 1.92445e-04 DD step 2790999 load imb.: force 43.9% Step Time Lambda 2791000 55820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16915e+03 1.01157e+04 1.52851e+01 1.10118e+01 -8.70189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70041e+04 -1.76912e+04 -1.16403e+05 3.08685e+04 -8.55345e+04 Temperature Pressure (bar) Constr. rmsd 3.17033e+02 -3.94078e+01 1.99835e-04 DD step 2791999 load imb.: force 45.6% Step Time Lambda 2792000 55840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05677e+03 1.03590e+04 2.42732e+01 1.78017e+01 -8.73481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77230e+04 -1.78852e+04 -1.17498e+05 3.13673e+04 -8.61310e+04 Temperature Pressure (bar) Constr. rmsd 3.22155e+02 -4.85153e+01 1.89098e-04 DD step 2792999 load imb.: force 47.1% Step Time Lambda 2793000 55860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21543e+03 1.03717e+04 3.82202e+01 4.45185e+00 -8.79509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67321e+04 -1.78567e+04 -1.16910e+05 3.13792e+04 -8.55307e+04 Temperature Pressure (bar) Constr. rmsd 3.22277e+02 -1.29142e+01 1.92971e-04 DD step 2793999 load imb.: force 43.1% Step Time Lambda 2794000 55880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10508e+03 1.01425e+04 5.02461e+01 1.02275e+01 -8.74334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70472e+04 -1.78866e+04 -1.17059e+05 3.08998e+04 -8.61594e+04 Temperature Pressure (bar) Constr. rmsd 3.17354e+02 -5.50446e+00 1.92604e-04 DD step 2794999 load imb.: force 48.1% Step Time Lambda 2795000 55900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46994e+03 1.02972e+04 3.70349e+01 5.01153e+00 -8.71942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75239e+04 -1.78779e+04 -1.16787e+05 3.07782e+04 -8.60086e+04 Temperature Pressure (bar) Constr. rmsd 3.16105e+02 -1.05665e+01 1.97751e-04 DD step 2795999 load imb.: force 45.5% Step Time Lambda 2796000 55920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06580e+03 1.02507e+04 2.38894e+01 1.31776e+01 -8.74156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70739e+04 -1.77301e+04 -1.16866e+05 3.10812e+04 -8.57849e+04 Temperature Pressure (bar) Constr. rmsd 3.19216e+02 8.91063e+00 2.06501e-04 DD step 2796999 load imb.: force 42.7% Step Time Lambda 2797000 55940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93987e+03 1.02739e+04 3.63680e+01 8.33667e+00 -8.75679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74753e+04 -1.78091e+04 -1.17594e+05 3.11167e+04 -8.64771e+04 Temperature Pressure (bar) Constr. rmsd 3.19581e+02 3.47162e+01 1.90275e-04 DD step 2797999 load imb.: force 42.3% Step Time Lambda 2798000 55960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00216e+03 1.02635e+04 4.21466e+01 1.22525e+01 -8.79103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78273e+04 -1.79644e+04 -1.18382e+05 3.11390e+04 -8.72431e+04 Temperature Pressure (bar) Constr. rmsd 3.19810e+02 -6.22330e+01 2.00919e-04 DD step 2798999 load imb.: force 45.9% Step Time Lambda 2799000 55980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33754e+03 1.02167e+04 3.60099e+01 2.80140e+00 -8.73546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74548e+04 -1.77802e+04 -1.16996e+05 3.13295e+04 -8.56670e+04 Temperature Pressure (bar) Constr. rmsd 3.21767e+02 1.09017e+02 2.00534e-04 DD step 2799999 load imb.: force 41.9% Step Time Lambda 2800000 56000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82635e+03 1.03508e+04 2.47811e+01 1.13021e+01 -8.69917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75148e+04 -1.77119e+04 -1.17005e+05 3.09231e+04 -8.60821e+04 Temperature Pressure (bar) Constr. rmsd 3.17593e+02 -1.52248e+00 1.94248e-04 DD step 2800999 load imb.: force 44.1% Step Time Lambda 2801000 56020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27382e+03 1.03088e+04 3.10028e+01 9.13643e+00 -8.67315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72692e+04 -1.77913e+04 -1.16169e+05 3.11509e+04 -8.50183e+04 Temperature Pressure (bar) Constr. rmsd 3.19932e+02 -4.48651e+01 1.91818e-04 DD step 2801999 load imb.: force 47.5% Step Time Lambda 2802000 56040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26186e+03 1.04992e+04 3.65415e+01 9.12591e+00 -8.70440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79221e+04 -1.79724e+04 -1.17132e+05 3.10448e+04 -8.60868e+04 Temperature Pressure (bar) Constr. rmsd 3.18843e+02 2.22268e+01 1.78855e-04 DD step 2802999 load imb.: force 47.2% Step Time Lambda 2803000 56060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81275e+03 1.03164e+04 3.66384e+01 4.09046e+00 -8.74222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73279e+04 -1.75329e+04 -1.17113e+05 3.14121e+04 -8.57010e+04 Temperature Pressure (bar) Constr. rmsd 3.22616e+02 -4.20348e+01 1.95955e-04 DD step 2803999 load imb.: force 46.4% Step Time Lambda 2804000 56080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00986e+03 1.04003e+04 3.84207e+01 8.02020e+00 -8.73462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78275e+04 -1.78711e+04 -1.17588e+05 3.14552e+04 -8.61330e+04 Temperature Pressure (bar) Constr. rmsd 3.23057e+02 -2.22050e+01 2.06621e-04 DD step 2804999 load imb.: force 44.8% Step Time Lambda 2805000 56100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18620e+03 1.04028e+04 3.41145e+01 4.19025e+00 -8.73470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73777e+04 -1.78633e+04 -1.16961e+05 3.15416e+04 -8.54192e+04 Temperature Pressure (bar) Constr. rmsd 3.23945e+02 -3.24344e+01 1.99261e-04 DD step 2805999 load imb.: force 45.5% Step Time Lambda 2806000 56120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15118e+03 1.06177e+04 3.99727e+01 3.53938e+00 -8.77525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81338e+04 -1.79021e+04 -1.17976e+05 3.10970e+04 -8.68790e+04 Temperature Pressure (bar) Constr. rmsd 3.19379e+02 -1.17665e+01 1.91132e-04 DD step 2806999 load imb.: force 45.3% Step Time Lambda 2807000 56140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19418e+03 1.03510e+04 2.93172e+01 5.24459e+00 -8.70765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76662e+04 -1.78258e+04 -1.16989e+05 3.08933e+04 -8.60954e+04 Temperature Pressure (bar) Constr. rmsd 3.17287e+02 3.19674e+01 2.08053e-04 DD step 2807999 load imb.: force 46.1% Step Time Lambda 2808000 56160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12837e+03 1.02116e+04 3.90063e+01 7.01480e+00 -8.75475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74547e+04 -1.78680e+04 -1.17484e+05 3.12318e+04 -8.62524e+04 Temperature Pressure (bar) Constr. rmsd 3.20764e+02 1.51321e+01 1.90128e-04 DD step 2808999 load imb.: force 44.5% Step Time Lambda 2809000 56180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03727e+03 1.04258e+04 3.68415e+01 7.47163e+00 -8.69816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77075e+04 -1.80024e+04 -1.17184e+05 3.08420e+04 -8.63421e+04 Temperature Pressure (bar) Constr. rmsd 3.16760e+02 -2.80354e+01 2.05653e-04 DD step 2809999 load imb.: force 47.5% Step Time Lambda 2810000 56200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21533e+03 1.03645e+04 2.05143e+01 5.14133e+00 -8.72519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79486e+04 -1.78634e+04 -1.17458e+05 3.12431e+04 -8.62153e+04 Temperature Pressure (bar) Constr. rmsd 3.20880e+02 2.33662e+01 1.97379e-04 DD step 2810999 load imb.: force 44.9% Step Time Lambda 2811000 56220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02220e+03 1.04116e+04 3.01498e+01 3.27007e+00 -8.71115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79455e+04 -1.80214e+04 -1.17611e+05 3.12446e+04 -8.63666e+04 Temperature Pressure (bar) Constr. rmsd 3.20895e+02 -1.41361e+01 1.89185e-04 DD step 2811999 load imb.: force 46.4% Step Time Lambda 2812000 56240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36371e+03 1.03862e+04 2.60494e+01 3.51137e+00 -8.73950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74219e+04 -1.78362e+04 -1.16874e+05 3.13489e+04 -8.55248e+04 Temperature Pressure (bar) Constr. rmsd 3.21966e+02 -2.67613e+01 2.05182e-04 DD step 2812999 load imb.: force 46.2% Step Time Lambda 2813000 56260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10476e+03 1.03491e+04 3.67752e+01 3.92488e+00 -8.66998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78608e+04 -1.78108e+04 -1.16877e+05 3.10993e+04 -8.57776e+04 Temperature Pressure (bar) Constr. rmsd 3.19403e+02 6.06165e+01 1.85685e-04 DD step 2813999 load imb.: force 45.6% Step Time Lambda 2814000 56280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14972e+03 1.00687e+04 4.66231e+01 4.48023e+00 -8.75880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70255e+04 -1.78506e+04 -1.17195e+05 3.11844e+04 -8.60101e+04 Temperature Pressure (bar) Constr. rmsd 3.20277e+02 -5.63012e+01 1.86388e-04 DD step 2814999 load imb.: force 41.5% Step Time Lambda 2815000 56300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01363e+03 1.03440e+04 4.50625e+01 4.60411e+00 -8.71734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78062e+04 -1.79707e+04 -1.17543e+05 3.10750e+04 -8.64680e+04 Temperature Pressure (bar) Constr. rmsd 3.19154e+02 7.89330e+01 1.93893e-04 DD step 2815999 load imb.: force 44.9% Step Time Lambda 2816000 56320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07585e+03 1.03288e+04 4.04838e+01 1.91312e+01 -8.72542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73387e+04 -1.79006e+04 -1.17029e+05 3.13491e+04 -8.56802e+04 Temperature Pressure (bar) Constr. rmsd 3.21968e+02 -3.26051e+01 1.85838e-04 DD step 2816999 load imb.: force 46.0% Step Time Lambda 2817000 56340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12900e+03 1.01173e+04 3.65780e+01 8.26372e+00 -8.71953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75981e+04 -1.77273e+04 -1.17230e+05 3.10325e+04 -8.61971e+04 Temperature Pressure (bar) Constr. rmsd 3.18716e+02 4.05537e+01 1.90226e-04 DD step 2817999 load imb.: force 43.2% Step Time Lambda 2818000 56360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96635e+03 1.01357e+04 5.90695e+01 7.90661e+00 -8.77536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79954e+04 -1.77888e+04 -1.18369e+05 3.13475e+04 -8.70213e+04 Temperature Pressure (bar) Constr. rmsd 3.21952e+02 8.35626e+01 2.05520e-04 DD step 2818999 load imb.: force 46.4% Step Time Lambda 2819000 56380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93741e+03 1.02507e+04 3.02218e+01 2.58438e+00 -8.70933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73117e+04 -1.76568e+04 -1.16841e+05 3.10751e+04 -8.57658e+04 Temperature Pressure (bar) Constr. rmsd 3.19154e+02 -4.85472e+01 2.03680e-04 DD step 2819999 load imb.: force 44.9% Step Time Lambda 2820000 56400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34874e+03 1.05783e+04 4.06460e+01 1.34009e+01 -8.74509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78636e+04 -1.78919e+04 -1.17225e+05 3.15432e+04 -8.56822e+04 Temperature Pressure (bar) Constr. rmsd 3.23962e+02 1.85193e+01 1.92685e-04 DD step 2820999 load imb.: force 45.0% Step Time Lambda 2821000 56420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35877e+03 1.01586e+04 3.80003e+01 2.81324e+00 -8.74951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80072e+04 -1.79289e+04 -1.17873e+05 3.08948e+04 -8.69781e+04 Temperature Pressure (bar) Constr. rmsd 3.17303e+02 9.87321e+01 1.98801e-04 DD step 2821999 load imb.: force 41.5% Step Time Lambda 2822000 56440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13169e+03 1.01967e+04 4.64511e+01 3.47709e+00 -8.74154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76073e+04 -1.77141e+04 -1.17359e+05 3.13579e+04 -8.60006e+04 Temperature Pressure (bar) Constr. rmsd 3.22058e+02 9.87493e+01 2.19050e-04 DD step 2822999 load imb.: force 46.0% Step Time Lambda 2823000 56460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17174e+03 1.02191e+04 3.59534e+01 1.14398e+01 -8.73825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74795e+04 -1.79500e+04 -1.17374e+05 3.07753e+04 -8.65985e+04 Temperature Pressure (bar) Constr. rmsd 3.16075e+02 -2.52936e+01 2.01550e-04 DD step 2823999 load imb.: force 43.5% Step Time Lambda 2824000 56480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02381e+03 1.00047e+04 2.10693e+01 9.02730e+00 -8.68466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66275e+04 -1.75600e+04 -1.15976e+05 3.10706e+04 -8.49050e+04 Temperature Pressure (bar) Constr. rmsd 3.19107e+02 -3.67460e+01 1.91145e-04 DD step 2824999 load imb.: force 43.7% Step Time Lambda 2825000 56500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25151e+03 1.03426e+04 2.00533e+01 2.69462e+00 -8.76376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77834e+04 -1.77410e+04 -1.17545e+05 3.10890e+04 -8.64563e+04 Temperature Pressure (bar) Constr. rmsd 3.19296e+02 -6.66101e+01 2.00940e-04 DD step 2825999 load imb.: force 42.6% Step Time Lambda 2826000 56520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38294e+03 1.04986e+04 2.66102e+01 5.70557e+00 -8.76042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72883e+04 -1.79681e+04 -1.16947e+05 3.15252e+04 -8.54215e+04 Temperature Pressure (bar) Constr. rmsd 3.23776e+02 -8.59070e+01 2.09533e-04 DD step 2826999 load imb.: force 46.1% Step Time Lambda 2827000 56540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25634e+03 1.01761e+04 2.63357e+01 2.77406e+00 -8.76402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72240e+04 -1.78999e+04 -1.17303e+05 3.10549e+04 -8.62476e+04 Temperature Pressure (bar) Constr. rmsd 3.18947e+02 -8.21674e+00 1.90854e-04 DD step 2827999 load imb.: force 42.4% Step Time Lambda 2828000 56560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07431e+03 1.02037e+04 3.57315e+01 1.36559e+01 -8.72268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72298e+04 -1.78317e+04 -1.16961e+05 3.15111e+04 -8.54498e+04 Temperature Pressure (bar) Constr. rmsd 3.23632e+02 -4.44059e+01 2.10993e-04 DD step 2828999 load imb.: force 42.2% Step Time Lambda 2829000 56580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98909e+03 1.04681e+04 3.08476e+01 1.41901e+01 -8.76575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75377e+04 -1.78690e+04 -1.17562e+05 3.07215e+04 -8.68405e+04 Temperature Pressure (bar) Constr. rmsd 3.15522e+02 1.69234e+01 1.83977e-04 DD step 2829999 load imb.: force 46.0% Step Time Lambda 2830000 56600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08317e+03 1.02086e+04 2.48058e+01 7.10430e+00 -8.73812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74245e+04 -1.78014e+04 -1.17283e+05 3.10910e+04 -8.61924e+04 Temperature Pressure (bar) Constr. rmsd 3.19318e+02 -5.78221e+01 1.99637e-04 DD step 2830999 load imb.: force 42.7% Step Time Lambda 2831000 56620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11706e+03 1.03577e+04 3.36681e+01 2.99859e+00 -8.70939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76749e+04 -1.78839e+04 -1.17141e+05 3.15792e+04 -8.55621e+04 Temperature Pressure (bar) Constr. rmsd 3.24331e+02 -1.71135e+01 2.08316e-04 DD step 2831999 load imb.: force 50.7% Step Time Lambda 2832000 56640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04582e+03 1.02182e+04 2.54244e+01 4.72348e+00 -8.72149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79290e+04 -1.79207e+04 -1.17770e+05 3.13288e+04 -8.64416e+04 Temperature Pressure (bar) Constr. rmsd 3.21760e+02 5.46687e+01 1.98986e-04 DD step 2832999 load imb.: force 43.7% Step Time Lambda 2833000 56660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95864e+03 1.03950e+04 3.09034e+01 1.65259e+00 -8.72848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73691e+04 -1.78221e+04 -1.17090e+05 3.09215e+04 -8.61683e+04 Temperature Pressure (bar) Constr. rmsd 3.17576e+02 -4.16499e+01 1.97745e-04 DD step 2833999 load imb.: force 42.8% Step Time Lambda 2834000 56680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91852e+03 1.03201e+04 2.58701e+01 3.44190e+00 -8.70953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72165e+04 -1.77711e+04 -1.16815e+05 3.17615e+04 -8.50534e+04 Temperature Pressure (bar) Constr. rmsd 3.26204e+02 -9.87670e+01 1.94488e-04 DD step 2834999 load imb.: force 42.9% Step Time Lambda 2835000 56700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42048e+03 1.02638e+04 3.63401e+01 4.46775e+00 -8.73733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73752e+04 -1.80346e+04 -1.17058e+05 3.12053e+04 -8.58527e+04 Temperature Pressure (bar) Constr. rmsd 3.20491e+02 3.78514e+01 2.09115e-04 DD step 2835999 load imb.: force 44.3% Step Time Lambda 2836000 56720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04161e+03 1.01403e+04 2.17754e+01 1.06857e+01 -8.74232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72833e+04 -1.77121e+04 -1.17204e+05 3.17066e+04 -8.54975e+04 Temperature Pressure (bar) Constr. rmsd 3.25640e+02 -1.49509e+01 1.90750e-04 DD step 2836999 load imb.: force 46.0% Step Time Lambda 2837000 56740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12765e+03 1.03990e+04 2.84719e+01 2.57826e+00 -8.72619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73591e+04 -1.77715e+04 -1.16835e+05 3.11423e+04 -8.56925e+04 Temperature Pressure (bar) Constr. rmsd 3.19844e+02 -2.31072e+01 1.93643e-04 DD step 2837999 load imb.: force 41.7% Step Time Lambda 2838000 56760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10233e+03 1.02684e+04 3.51163e+01 1.31893e+01 -8.74392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77379e+04 -1.79001e+04 -1.17658e+05 3.06600e+04 -8.69981e+04 Temperature Pressure (bar) Constr. rmsd 3.14891e+02 -7.10400e+01 1.88845e-04 DD step 2838999 load imb.: force 43.2% Step Time Lambda 2839000 56780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03722e+03 1.03961e+04 3.08501e+01 3.55604e+00 -8.70496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74327e+04 -1.78616e+04 -1.16876e+05 3.11419e+04 -8.57343e+04 Temperature Pressure (bar) Constr. rmsd 3.19840e+02 -8.44945e-01 1.84116e-04 DD step 2839999 load imb.: force 49.3% Step Time Lambda 2840000 56800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97371e+03 1.03088e+04 3.63657e+01 1.37369e+01 -8.71333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76325e+04 -1.78592e+04 -1.17292e+05 3.11588e+04 -8.61336e+04 Temperature Pressure (bar) Constr. rmsd 3.20014e+02 1.48027e+01 1.99938e-04 DD step 2840999 load imb.: force 48.7% Step Time Lambda 2841000 56820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28055e+03 1.03375e+04 2.65385e+01 8.29274e+00 -8.76072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76225e+04 -1.80012e+04 -1.17578e+05 3.13213e+04 -8.62568e+04 Temperature Pressure (bar) Constr. rmsd 3.21683e+02 -3.66174e+00 1.91743e-04 DD step 2841999 load imb.: force 45.5% Step Time Lambda 2842000 56840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06105e+03 1.04988e+04 1.67166e+01 4.06554e+00 -8.78465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75932e+04 -1.79028e+04 -1.17762e+05 3.12530e+04 -8.65088e+04 Temperature Pressure (bar) Constr. rmsd 3.20982e+02 3.20861e+01 1.84835e-04 DD step 2842999 load imb.: force 46.3% Step Time Lambda 2843000 56860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13790e+03 1.03232e+04 2.83054e+01 3.17621e+00 -8.72477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75298e+04 -1.77495e+04 -1.17034e+05 3.11468e+04 -8.58877e+04 Temperature Pressure (bar) Constr. rmsd 3.19890e+02 5.97028e+01 1.95628e-04 DD step 2843999 load imb.: force 42.3% Step Time Lambda 2844000 56880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20139e+03 1.05702e+04 2.70651e+01 4.77887e+00 -8.75562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75895e+04 -1.78342e+04 -1.17176e+05 3.15205e+04 -8.56559e+04 Temperature Pressure (bar) Constr. rmsd 3.23728e+02 -3.20563e+01 1.88137e-04 DD step 2844999 load imb.: force 42.9% Step Time Lambda 2845000 56900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01416e+03 1.02460e+04 3.57304e+01 4.88483e+00 -8.74538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71911e+04 -1.77114e+04 -1.17056e+05 3.12486e+04 -8.58069e+04 Temperature Pressure (bar) Constr. rmsd 3.20936e+02 3.57234e+01 2.15501e-04 DD step 2845999 load imb.: force 43.9% Step Time Lambda 2846000 56920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01847e+03 1.02122e+04 3.90774e+01 5.23548e+00 -8.74354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74042e+04 -1.77392e+04 -1.17304e+05 3.21385e+04 -8.51654e+04 Temperature Pressure (bar) Constr. rmsd 3.30075e+02 -3.49222e+01 1.97311e-04 DD step 2846999 load imb.: force 48.4% Step Time Lambda 2847000 56940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25271e+03 1.03013e+04 2.68418e+01 9.48689e+00 -8.70026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76496e+04 -1.78859e+04 -1.16948e+05 3.10090e+04 -8.59388e+04 Temperature Pressure (bar) Constr. rmsd 3.18475e+02 -2.02008e+01 1.93106e-04 DD step 2847999 load imb.: force 41.2% Step Time Lambda 2848000 56960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01681e+03 1.00714e+04 1.52164e+01 1.01426e+01 -8.72610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70174e+04 -1.76375e+04 -1.16802e+05 3.06447e+04 -8.61577e+04 Temperature Pressure (bar) Constr. rmsd 3.14734e+02 -6.46216e+01 1.92458e-04 DD step 2848999 load imb.: force 45.5% Step Time Lambda 2849000 56980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22530e+03 1.02256e+04 3.74761e+01 2.41845e+00 -8.75549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71572e+04 -1.76157e+04 -1.16837e+05 3.10415e+04 -8.57955e+04 Temperature Pressure (bar) Constr. rmsd 3.18809e+02 -5.40338e+01 1.87410e-04 DD step 2849999 load imb.: force 47.6% Step Time Lambda 2850000 57000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12737e+03 1.02847e+04 2.77425e+01 6.49213e+00 -8.77867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72183e+04 -1.77763e+04 -1.17335e+05 3.07522e+04 -8.65828e+04 Temperature Pressure (bar) Constr. rmsd 3.15838e+02 -1.09352e+00 1.98638e-04 DD step 2850999 load imb.: force 40.7% Step Time Lambda 2851000 57020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99058e+03 1.02252e+04 3.46537e+01 4.25343e+00 -8.75315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72222e+04 -1.77404e+04 -1.17239e+05 3.14243e+04 -8.58151e+04 Temperature Pressure (bar) Constr. rmsd 3.22740e+02 4.10977e+01 2.02584e-04 DD step 2851999 load imb.: force 47.6% Step Time Lambda 2852000 57040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99440e+03 1.02491e+04 4.29161e+01 8.99799e+00 -8.74180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73847e+04 -1.77769e+04 -1.17284e+05 3.12804e+04 -8.60038e+04 Temperature Pressure (bar) Constr. rmsd 3.21263e+02 2.36339e+01 1.97568e-04 DD step 2852999 load imb.: force 44.4% Step Time Lambda 2853000 57060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09664e+03 1.03979e+04 6.15788e+01 3.44404e+00 -8.69306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78355e+04 -1.78866e+04 -1.17093e+05 3.07067e+04 -8.63864e+04 Temperature Pressure (bar) Constr. rmsd 3.15371e+02 -3.91934e+01 1.96926e-04 DD step 2853999 load imb.: force 42.2% Step Time Lambda 2854000 57080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25501e+03 1.05606e+04 5.20194e+01 1.21772e+01 -8.70182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77456e+04 -1.79098e+04 -1.16794e+05 3.11027e+04 -8.56911e+04 Temperature Pressure (bar) Constr. rmsd 3.19437e+02 -1.46773e+00 1.95165e-04 DD step 2854999 load imb.: force 43.6% Step Time Lambda 2855000 57100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34409e+03 1.03354e+04 3.36366e+01 5.28615e+00 -8.77765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73963e+04 -1.79497e+04 -1.17404e+05 3.11288e+04 -8.62753e+04 Temperature Pressure (bar) Constr. rmsd 3.19706e+02 -5.32642e+01 2.00896e-04 DD step 2855999 load imb.: force 44.4% Step Time Lambda 2856000 57120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02771e+03 1.03513e+04 2.79824e+01 5.50512e+00 -8.71674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75563e+04 -1.78473e+04 -1.17158e+05 3.11999e+04 -8.59586e+04 Temperature Pressure (bar) Constr. rmsd 3.20436e+02 -3.69932e+00 2.02543e-04 DD step 2856999 load imb.: force 47.0% Step Time Lambda 2857000 57140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79904e+03 1.02750e+04 3.59196e+01 1.21970e+01 -8.70721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71958e+04 -1.77693e+04 -1.16915e+05 3.09754e+04 -8.59397e+04 Temperature Pressure (bar) Constr. rmsd 3.18130e+02 -8.33324e+01 1.88937e-04 DD step 2857999 load imb.: force 42.5% Step Time Lambda 2858000 57160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97447e+03 1.01396e+04 4.42757e+01 6.73532e+00 -8.72064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76610e+04 -1.75413e+04 -1.17244e+05 3.10281e+04 -8.62155e+04 Temperature Pressure (bar) Constr. rmsd 3.18671e+02 5.14698e+00 2.03779e-04 DD step 2858999 load imb.: force 43.3% Step Time Lambda 2859000 57180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13663e+03 1.05234e+04 4.73830e+01 6.55759e+00 -8.74025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78075e+04 -1.80352e+04 -1.17531e+05 3.13377e+04 -8.61935e+04 Temperature Pressure (bar) Constr. rmsd 3.21851e+02 4.61016e+01 2.05646e-04 DD step 2859999 load imb.: force 49.9% Step Time Lambda 2860000 57200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07420e+03 1.02240e+04 2.88323e+01 5.52575e+00 -8.73365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74397e+04 -1.78073e+04 -1.17251e+05 3.14162e+04 -8.58347e+04 Temperature Pressure (bar) Constr. rmsd 3.22657e+02 6.67938e+01 1.96086e-04 DD step 2860999 load imb.: force 51.5% Step Time Lambda 2861000 57220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36010e+03 1.04347e+04 2.56188e+01 2.27441e+00 -8.81727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70521e+04 -1.79874e+04 -1.17390e+05 3.03989e+04 -8.69906e+04 Temperature Pressure (bar) Constr. rmsd 3.12210e+02 -8.91198e+00 1.83339e-04 DD step 2861999 load imb.: force 42.7% Step Time Lambda 2862000 57240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10551e+03 1.03770e+04 3.13377e+01 8.56228e-01 -8.75997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71451e+04 -1.76977e+04 -1.16928e+05 3.10852e+04 -8.58425e+04 Temperature Pressure (bar) Constr. rmsd 3.19258e+02 -3.89968e+01 1.95068e-04 DD step 2862999 load imb.: force 43.7% Step Time Lambda 2863000 57260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88446e+03 1.03524e+04 2.83777e+01 2.23746e+00 -8.81050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77281e+04 -1.78366e+04 -1.18402e+05 3.15264e+04 -8.68758e+04 Temperature Pressure (bar) Constr. rmsd 3.23790e+02 6.57535e+01 2.00755e-04 DD step 2863999 load imb.: force 48.1% Step Time Lambda 2864000 57280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12123e+03 1.02691e+04 4.90421e+01 7.01992e+00 -8.72108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76276e+04 -1.77733e+04 -1.17165e+05 3.14629e+04 -8.57024e+04 Temperature Pressure (bar) Constr. rmsd 3.23137e+02 -4.43237e+01 1.92725e-04 DD step 2864999 load imb.: force 44.0% Step Time Lambda 2865000 57300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99481e+03 1.04750e+04 3.00581e+01 5.27689e+00 -8.75379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77231e+04 -1.77006e+04 -1.17456e+05 3.09027e+04 -8.65537e+04 Temperature Pressure (bar) Constr. rmsd 3.17384e+02 -7.66872e+01 1.92237e-04 DD step 2865999 load imb.: force 45.5% Step Time Lambda 2866000 57320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06813e+03 1.04145e+04 4.58338e+01 5.47076e+00 -8.78784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80496e+04 -1.78696e+04 -1.18264e+05 3.12399e+04 -8.70238e+04 Temperature Pressure (bar) Constr. rmsd 3.20847e+02 4.47436e+01 1.97849e-04 DD step 2866999 load imb.: force 42.9% Step Time Lambda 2867000 57340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07866e+03 1.03644e+04 3.65709e+01 7.17819e+00 -8.76114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79252e+04 -1.79626e+04 -1.18012e+05 3.07990e+04 -8.72135e+04 Temperature Pressure (bar) Constr. rmsd 3.16318e+02 2.51947e+01 1.85682e-04 DD step 2867999 load imb.: force 45.7% Step Time Lambda 2868000 57360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22852e+03 1.06407e+04 4.25321e+01 5.22216e+00 -8.76556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78842e+04 -1.79770e+04 -1.17600e+05 3.13028e+04 -8.62970e+04 Temperature Pressure (bar) Constr. rmsd 3.21493e+02 3.12218e+01 1.86354e-04 DD step 2868999 load imb.: force 45.8% Step Time Lambda 2869000 57380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09479e+03 1.01946e+04 2.67865e+01 5.22158e+00 -8.71549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70534e+04 -1.78494e+04 -1.16736e+05 3.17205e+04 -8.50158e+04 Temperature Pressure (bar) Constr. rmsd 3.25782e+02 -3.58336e+01 2.05316e-04 DD step 2869999 load imb.: force 46.2% Step Time Lambda 2870000 57400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00918e+03 1.03825e+04 3.56631e+01 3.97153e+00 -8.75506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73994e+04 -1.78441e+04 -1.17363e+05 3.15573e+04 -8.58055e+04 Temperature Pressure (bar) Constr. rmsd 3.24106e+02 2.97440e+01 1.95386e-04 DD step 2870999 load imb.: force 44.4% Step Time Lambda 2871000 57420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90375e+03 1.04180e+04 3.18257e+01 9.26742e+00 -8.71959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75910e+04 -1.79096e+04 -1.17334e+05 3.10013e+04 -8.63323e+04 Temperature Pressure (bar) Constr. rmsd 3.18397e+02 -7.14051e+01 1.95651e-04 DD step 2871999 load imb.: force 42.6% Step Time Lambda 2872000 57440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13864e+03 1.06304e+04 3.09163e+01 4.08087e+00 -8.77891e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76716e+04 -1.80188e+04 -1.17676e+05 3.10120e+04 -8.66635e+04 Temperature Pressure (bar) Constr. rmsd 3.18506e+02 2.68233e+01 1.84908e-04 DD step 2872999 load imb.: force 42.7% Step Time Lambda 2873000 57460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18073e+03 1.03393e+04 5.07727e+01 2.14592e+00 -8.72669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76175e+04 -1.78968e+04 -1.17208e+05 3.11783e+04 -8.60299e+04 Temperature Pressure (bar) Constr. rmsd 3.20214e+02 -4.18860e+01 2.07104e-04 DD step 2873999 load imb.: force 43.3% Step Time Lambda 2874000 57480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28224e+03 1.02555e+04 5.38025e+01 8.77987e+00 -8.70298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79108e+04 -1.80381e+04 -1.17378e+05 3.15343e+04 -8.58441e+04 Temperature Pressure (bar) Constr. rmsd 3.23871e+02 -1.69319e+01 1.91066e-04 DD step 2874999 load imb.: force 43.6% Step Time Lambda 2875000 57500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09361e+03 1.04114e+04 4.15225e+01 4.35741e+00 -8.77278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77090e+04 -1.79350e+04 -1.17821e+05 3.06339e+04 -8.71870e+04 Temperature Pressure (bar) Constr. rmsd 3.14622e+02 1.32649e+01 1.79478e-04 DD step 2875999 load imb.: force 41.9% Step Time Lambda 2876000 57520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11830e+03 1.02474e+04 5.55465e+01 4.99398e+00 -8.79824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74975e+04 -1.78001e+04 -1.17854e+05 3.08340e+04 -8.70198e+04 Temperature Pressure (bar) Constr. rmsd 3.16677e+02 -4.95912e+01 1.91760e-04 DD step 2876999 load imb.: force 43.2% Step Time Lambda 2877000 57540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09560e+03 1.02568e+04 2.93196e+01 8.01347e+00 -8.75895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76391e+04 -1.79055e+04 -1.17744e+05 3.15007e+04 -8.62437e+04 Temperature Pressure (bar) Constr. rmsd 3.23525e+02 -1.32768e+01 1.87848e-04 DD step 2877999 load imb.: force 45.2% Step Time Lambda 2878000 57560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00428e+03 1.04274e+04 3.39660e+01 2.76675e+00 -8.70725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77367e+04 -1.79088e+04 -1.17250e+05 3.13763e+04 -8.58733e+04 Temperature Pressure (bar) Constr. rmsd 3.22247e+02 -5.11823e+01 1.97743e-04 DD step 2878999 load imb.: force 44.6% Step Time Lambda 2879000 57580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01475e+03 1.05852e+04 4.19627e+01 7.46260e+00 -8.68866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75732e+04 -1.79830e+04 -1.16794e+05 3.09827e+04 -8.58109e+04 Temperature Pressure (bar) Constr. rmsd 3.18205e+02 -3.37456e+01 1.93364e-04 DD step 2879999 load imb.: force 46.4% Step Time Lambda 2880000 57600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08163e+03 1.00559e+04 5.04624e+01 1.03756e+01 -8.73052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75673e+04 -1.78218e+04 -1.17496e+05 3.10780e+04 -8.64178e+04 Temperature Pressure (bar) Constr. rmsd 3.19184e+02 1.23885e+01 1.92914e-04 DD step 2880999 load imb.: force 48.2% Step Time Lambda 2881000 57620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05117e+03 1.01746e+04 3.85204e+01 6.29282e+00 -8.74613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68884e+04 -1.76891e+04 -1.16768e+05 3.09794e+04 -8.57887e+04 Temperature Pressure (bar) Constr. rmsd 3.18172e+02 -7.47260e+01 2.00436e-04 DD step 2881999 load imb.: force 43.1% Step Time Lambda 2882000 57640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20717e+03 1.04012e+04 3.71166e+01 9.72543e+00 -8.78632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75324e+04 -1.77740e+04 -1.17514e+05 3.09646e+04 -8.65497e+04 Temperature Pressure (bar) Constr. rmsd 3.18020e+02 -5.70210e+01 2.00580e-04 DD step 2882999 load imb.: force 40.4% Step Time Lambda 2883000 57660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42417e+03 1.02236e+04 2.34272e+01 4.13606e+00 -8.74539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76515e+04 -1.78227e+04 -1.17253e+05 3.17173e+04 -8.55354e+04 Temperature Pressure (bar) Constr. rmsd 3.25750e+02 1.83972e+01 1.99245e-04 DD step 2883999 load imb.: force 40.5% Step Time Lambda 2884000 57680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42299e+03 1.03481e+04 3.42532e+01 9.03543e+00 -8.72664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79772e+04 -1.79901e+04 -1.17419e+05 3.14871e+04 -8.59323e+04 Temperature Pressure (bar) Constr. rmsd 3.23385e+02 2.08038e+01 1.95734e-04 DD step 2884999 load imb.: force 46.2% Step Time Lambda 2885000 57700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10829e+03 1.02463e+04 4.51783e+01 9.98445e+00 -8.74590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76537e+04 -1.78214e+04 -1.17524e+05 3.15445e+04 -8.59799e+04 Temperature Pressure (bar) Constr. rmsd 3.23975e+02 -5.07384e+01 1.97296e-04 DD step 2885999 load imb.: force 47.5% Step Time Lambda 2886000 57720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26301e+03 1.04881e+04 3.89720e+01 6.56424e+00 -8.70852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76905e+04 -1.80225e+04 -1.17002e+05 3.09167e+04 -8.60848e+04 Temperature Pressure (bar) Constr. rmsd 3.17528e+02 1.55333e+00 1.96789e-04 DD step 2886999 load imb.: force 48.2% Step Time Lambda 2887000 57740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02340e+03 1.03665e+04 3.35086e+01 2.58938e+00 -8.72541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75707e+04 -1.78974e+04 -1.17296e+05 3.13715e+04 -8.59249e+04 Temperature Pressure (bar) Constr. rmsd 3.22198e+02 -8.65848e+01 1.96392e-04 DD step 2887999 load imb.: force 47.3% Step Time Lambda 2888000 57760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14605e+03 1.04945e+04 3.49808e+01 5.71664e+00 -8.75510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74545e+04 -1.77900e+04 -1.17114e+05 3.02361e+04 -8.68780e+04 Temperature Pressure (bar) Constr. rmsd 3.10537e+02 1.79388e+01 1.96241e-04 DD step 2888999 load imb.: force 48.3% Step Time Lambda 2889000 57780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12729e+03 1.03122e+04 2.23982e+01 3.44582e+00 -8.72927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76071e+04 -1.77895e+04 -1.17224e+05 3.09933e+04 -8.62306e+04 Temperature Pressure (bar) Constr. rmsd 3.18314e+02 -4.53353e+01 1.97627e-04 DD step 2889999 load imb.: force 42.3% Step Time Lambda 2890000 57800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17353e+03 1.05594e+04 3.50967e+01 6.41140e+00 -8.74095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78639e+04 -1.79093e+04 -1.17408e+05 3.15657e+04 -8.58426e+04 Temperature Pressure (bar) Constr. rmsd 3.24193e+02 3.82941e-01 2.00243e-04 DD step 2890999 load imb.: force 41.5% Step Time Lambda 2891000 57820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01943e+03 1.04567e+04 4.07077e+01 1.44786e+00 -8.71377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78684e+04 -1.78392e+04 -1.17327e+05 3.10435e+04 -8.62836e+04 Temperature Pressure (bar) Constr. rmsd 3.18829e+02 -1.14978e+02 1.89421e-04 DD step 2891999 load imb.: force 44.5% Step Time Lambda 2892000 57840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31239e+03 1.03388e+04 2.09921e+01 1.62370e+01 -8.74209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70173e+04 -1.78646e+04 -1.16614e+05 3.15388e+04 -8.50756e+04 Temperature Pressure (bar) Constr. rmsd 3.23916e+02 -6.92336e+01 1.97401e-04 DD step 2892999 load imb.: force 44.1% Step Time Lambda 2893000 57860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35683e+03 1.01939e+04 4.52167e+01 2.06239e+00 -8.75630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73973e+04 -1.80239e+04 -1.17386e+05 3.10410e+04 -8.63453e+04 Temperature Pressure (bar) Constr. rmsd 3.18804e+02 -6.79416e+01 1.83928e-04 DD step 2893999 load imb.: force 45.6% Step Time Lambda 2894000 57880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95016e+03 1.02176e+04 4.04282e+01 6.76880e+00 -8.67884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77477e+04 -1.77783e+04 -1.17099e+05 3.13408e+04 -8.57586e+04 Temperature Pressure (bar) Constr. rmsd 3.21883e+02 7.47279e+01 2.01159e-04 DD step 2894999 load imb.: force 43.9% Step Time Lambda 2895000 57900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21001e+03 1.04681e+04 3.20159e+01 2.49597e+00 -8.79118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71947e+04 -1.80395e+04 -1.17433e+05 3.12946e+04 -8.61389e+04 Temperature Pressure (bar) Constr. rmsd 3.21408e+02 3.66845e+01 1.95108e-04 DD step 2895999 load imb.: force 42.9% Step Time Lambda 2896000 57920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14019e+03 1.05526e+04 5.12441e+01 7.90657e+00 -8.70003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79078e+04 -1.79776e+04 -1.17134e+05 3.12227e+04 -8.59111e+04 Temperature Pressure (bar) Constr. rmsd 3.20670e+02 -1.18244e+01 1.82634e-04 DD step 2896999 load imb.: force 44.9% Step Time Lambda 2897000 57940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15596e+03 1.04054e+04 4.05308e+01 1.89720e+00 -8.79026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83009e+04 -1.78721e+04 -1.18472e+05 3.08603e+04 -8.76115e+04 Temperature Pressure (bar) Constr. rmsd 3.16948e+02 -4.84600e+00 2.05459e-04 DD step 2897999 load imb.: force 40.8% Step Time Lambda 2898000 57960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00198e+03 1.01661e+04 3.22351e+01 1.20131e+00 -8.76181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72359e+04 -1.77167e+04 -1.17369e+05 3.14660e+04 -8.59032e+04 Temperature Pressure (bar) Constr. rmsd 3.23169e+02 -2.00369e+01 2.03368e-04 DD step 2898999 load imb.: force 44.0% Step Time Lambda 2899000 57980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05449e+03 1.01794e+04 1.54947e+01 3.02268e+00 -8.77078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75997e+04 -1.79209e+04 -1.17976e+05 3.07654e+04 -8.72106e+04 Temperature Pressure (bar) Constr. rmsd 3.15973e+02 5.63274e+01 1.88557e-04 DD step 2899999 load imb.: force 43.9% Step Time Lambda 2900000 58000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97275e+03 1.02506e+04 3.43598e+01 3.13968e+00 -8.74799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78264e+04 -1.77826e+04 -1.17828e+05 3.09984e+04 -8.68297e+04 Temperature Pressure (bar) Constr. rmsd 3.18366e+02 1.29134e+01 1.90492e-04 DD step 2900999 load imb.: force 44.9% Step Time Lambda 2901000 58020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85677e+03 1.02792e+04 3.76100e+01 5.75637e+00 -8.75466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76418e+04 -1.76608e+04 -1.17670e+05 3.09195e+04 -8.67502e+04 Temperature Pressure (bar) Constr. rmsd 3.17556e+02 5.81662e+01 1.70553e-04 DD step 2901999 load imb.: force 48.0% Step Time Lambda 2902000 58040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99719e+03 1.05204e+04 3.16489e+01 6.78744e+00 -8.73254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78770e+04 -1.79171e+04 -1.17564e+05 3.13097e+04 -8.62539e+04 Temperature Pressure (bar) Constr. rmsd 3.21563e+02 4.15591e+00 1.85198e-04 DD step 2902999 load imb.: force 46.2% Step Time Lambda 2903000 58060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96376e+03 1.02526e+04 3.56485e+01 2.58094e+00 -8.73762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70452e+04 -1.77461e+04 -1.16913e+05 3.13033e+04 -8.56096e+04 Temperature Pressure (bar) Constr. rmsd 3.21498e+02 -2.32590e+01 1.89837e-04 DD step 2903999 load imb.: force 42.2% Step Time Lambda 2904000 58080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11867e+03 1.01143e+04 3.02805e+01 5.59440e+00 -8.70181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70429e+04 -1.78001e+04 -1.16592e+05 3.11267e+04 -8.54657e+04 Temperature Pressure (bar) Constr. rmsd 3.19684e+02 -4.60443e+01 1.96141e-04 DD step 2904999 load imb.: force 43.3% Step Time Lambda 2905000 58100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12271e+03 1.03827e+04 2.59085e+01 8.25835e+00 -8.74794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71201e+04 -1.76643e+04 -1.16724e+05 3.11851e+04 -8.55392e+04 Temperature Pressure (bar) Constr. rmsd 3.20284e+02 4.18045e+01 2.07120e-04 DD step 2905999 load imb.: force 43.4% Step Time Lambda 2906000 58120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12186e+03 1.05201e+04 2.46559e+01 7.10777e+00 -8.73792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78418e+04 -1.77543e+04 -1.17302e+05 3.10555e+04 -8.62461e+04 Temperature Pressure (bar) Constr. rmsd 3.18953e+02 2.41190e+01 1.90917e-04 DD step 2906999 load imb.: force 45.5% Step Time Lambda 2907000 58140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28081e+03 1.04646e+04 2.76358e+01 3.52403e+00 -8.69764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75539e+04 -1.78696e+04 -1.16623e+05 3.17307e+04 -8.48926e+04 Temperature Pressure (bar) Constr. rmsd 3.25888e+02 1.12851e+01 2.00315e-04 DD step 2907999 load imb.: force 44.5% Step Time Lambda 2908000 58160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98215e+03 1.01666e+04 1.91896e+01 4.46685e+00 -8.76430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76337e+04 -1.78074e+04 -1.17912e+05 3.09368e+04 -8.69749e+04 Temperature Pressure (bar) Constr. rmsd 3.17733e+02 2.03031e+01 1.93993e-04 DD step 2908999 load imb.: force 44.0% Step Time Lambda 2909000 58180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15926e+03 1.03809e+04 4.46465e+01 6.35740e+00 -8.79930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76195e+04 -1.79536e+04 -1.17975e+05 3.14563e+04 -8.65187e+04 Temperature Pressure (bar) Constr. rmsd 3.23070e+02 -5.40272e+01 1.98788e-04 DD step 2909999 load imb.: force 49.0% Step Time Lambda 2910000 58200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03669e+03 1.03491e+04 5.65864e+01 9.81350e+00 -8.76667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76213e+04 -1.78701e+04 -1.17706e+05 3.13118e+04 -8.63941e+04 Temperature Pressure (bar) Constr. rmsd 3.21585e+02 -5.31183e+01 1.81885e-04 DD step 2910999 load imb.: force 44.1% Step Time Lambda 2911000 58220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94498e+03 1.04481e+04 4.53503e+01 7.76524e+00 -8.74832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73479e+04 -1.77728e+04 -1.17158e+05 3.12346e+04 -8.59232e+04 Temperature Pressure (bar) Constr. rmsd 3.20792e+02 -3.27086e+00 1.88279e-04 DD step 2911999 load imb.: force 45.2% Step Time Lambda 2912000 58240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99677e+03 1.05128e+04 5.61407e+01 9.78261e+00 -8.72497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75511e+04 -1.78891e+04 -1.17114e+05 3.07215e+04 -8.63930e+04 Temperature Pressure (bar) Constr. rmsd 3.15523e+02 -1.22505e+02 1.85857e-04 DD step 2912999 load imb.: force 44.3% Step Time Lambda 2913000 58260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34925e+03 1.03892e+04 4.68070e+01 4.59860e+00 -8.78233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72517e+04 -1.78646e+04 -1.17150e+05 3.09064e+04 -8.62433e+04 Temperature Pressure (bar) Constr. rmsd 3.17421e+02 -3.49969e+01 1.76980e-04 DD step 2913999 load imb.: force 41.4% Step Time Lambda 2914000 58280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05337e+03 1.02161e+04 3.48006e+01 4.46726e+00 -8.73115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72656e+04 -1.78399e+04 -1.17108e+05 3.10870e+04 -8.60213e+04 Temperature Pressure (bar) Constr. rmsd 3.19276e+02 5.80244e+00 1.75192e-04 DD step 2914999 load imb.: force 45.8% Step Time Lambda 2915000 58300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19786e+03 1.03288e+04 3.97863e+01 3.36727e+00 -8.75660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73048e+04 -1.78247e+04 -1.17126e+05 3.09519e+04 -8.61738e+04 Temperature Pressure (bar) Constr. rmsd 3.17889e+02 9.02175e+01 1.90201e-04 DD step 2915999 load imb.: force 46.4% Step Time Lambda 2916000 58320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96721e+03 1.00671e+04 3.76275e+01 5.96523e+00 -8.73353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71789e+04 -1.75331e+04 -1.16969e+05 3.11166e+04 -8.58527e+04 Temperature Pressure (bar) Constr. rmsd 3.19581e+02 -3.57541e+01 1.86421e-04 DD step 2916999 load imb.: force 47.2% Step Time Lambda 2917000 58340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23883e+03 1.03553e+04 3.30044e+01 1.46975e+00 -8.70550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76743e+04 -1.79163e+04 -1.17017e+05 3.09842e+04 -8.60328e+04 Temperature Pressure (bar) Constr. rmsd 3.18220e+02 9.40764e+01 1.91000e-04 Writing checkpoint, step 2917935 at Tue Dec 2 16:07:06 2014 DD step 2917999 load imb.: force 45.8% Step Time Lambda 2918000 58360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97200e+03 1.05676e+04 3.54435e+01 1.11858e+00 -8.74889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77359e+04 -1.77617e+04 -1.17410e+05 3.11065e+04 -8.63039e+04 Temperature Pressure (bar) Constr. rmsd 3.19477e+02 3.47669e+01 1.90369e-04 DD step 2918999 load imb.: force 44.9% Step Time Lambda 2919000 58380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06364e+03 1.05130e+04 2.98141e+01 1.37130e+01 -8.78982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77543e+04 -1.79865e+04 -1.18019e+05 3.07845e+04 -8.72344e+04 Temperature Pressure (bar) Constr. rmsd 3.16169e+02 -5.42156e+01 2.02552e-04 DD step 2919999 load imb.: force 42.1% Step Time Lambda 2920000 58400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08674e+03 1.04489e+04 3.92453e+01 6.15995e+00 -8.77829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77188e+04 -1.79611e+04 -1.17882e+05 3.11013e+04 -8.67804e+04 Temperature Pressure (bar) Constr. rmsd 3.19423e+02 -7.50441e+01 2.05026e-04 DD step 2920999 load imb.: force 41.5% Step Time Lambda 2921000 58420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26345e+03 1.04607e+04 3.53783e+01 3.50081e+00 -8.77767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76000e+04 -1.78836e+04 -1.17497e+05 3.15782e+04 -8.59191e+04 Temperature Pressure (bar) Constr. rmsd 3.24321e+02 3.20887e+00 1.86401e-04 DD step 2921999 load imb.: force 44.9% Step Time Lambda 2922000 58440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18388e+03 1.05968e+04 2.43877e+01 4.09938e+00 -8.75636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75133e+04 -1.78531e+04 -1.17121e+05 3.04431e+04 -8.66778e+04 Temperature Pressure (bar) Constr. rmsd 3.12663e+02 -9.39296e+01 1.95811e-04 DD step 2922999 load imb.: force 44.0% Step Time Lambda 2923000 58460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20226e+03 1.04209e+04 3.42708e+01 3.47824e+00 -8.74661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76043e+04 -1.78765e+04 -1.17286e+05 3.10987e+04 -8.61873e+04 Temperature Pressure (bar) Constr. rmsd 3.19396e+02 -2.25679e+01 2.12056e-04 DD step 2923999 load imb.: force 42.4% Step Time Lambda 2924000 58480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96209e+03 1.02996e+04 3.85624e+01 5.79336e+00 -8.77321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69603e+04 -1.73886e+04 -1.16775e+05 3.06991e+04 -8.60758e+04 Temperature Pressure (bar) Constr. rmsd 3.15292e+02 -8.30321e+01 1.93736e-04 DD step 2924999 load imb.: force 45.1% Step Time Lambda 2925000 58500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25720e+03 1.05112e+04 5.07037e+01 9.04246e+00 -8.84732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76476e+04 -1.79472e+04 -1.18240e+05 3.14368e+04 -8.68031e+04 Temperature Pressure (bar) Constr. rmsd 3.22869e+02 2.04825e+00 1.95907e-04 DD step 2925999 load imb.: force 44.7% Step Time Lambda 2926000 58520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01548e+03 1.03635e+04 2.08516e+01 2.54602e+00 -8.79963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76046e+04 -1.77815e+04 -1.17980e+05 3.06836e+04 -8.72964e+04 Temperature Pressure (bar) Constr. rmsd 3.15133e+02 -1.18675e+02 1.85387e-04 DD step 2926999 load imb.: force 44.7% Step Time Lambda 2927000 58540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00990e+03 1.04230e+04 3.36191e+01 2.19777e+00 -8.78811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73260e+04 -1.78128e+04 -1.17551e+05 3.10284e+04 -8.65229e+04 Temperature Pressure (bar) Constr. rmsd 3.18674e+02 -2.31188e+01 2.01851e-04 DD step 2927999 load imb.: force 43.9% Step Time Lambda 2928000 58560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20629e+03 1.03433e+04 4.14609e+01 6.56916e+00 -8.78183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78908e+04 -1.78487e+04 -1.17960e+05 3.10554e+04 -8.69048e+04 Temperature Pressure (bar) Constr. rmsd 3.18952e+02 1.16461e+02 1.88346e-04 DD step 2928999 load imb.: force 42.7% Step Time Lambda 2929000 58580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89377e+03 1.02090e+04 4.11748e+01 3.27189e+00 -8.76389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70871e+04 -1.74545e+04 -1.17033e+05 3.08901e+04 -8.61431e+04 Temperature Pressure (bar) Constr. rmsd 3.17254e+02 8.91070e+00 1.97378e-04 DD step 2929999 load imb.: force 46.2% Step Time Lambda 2930000 58600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04781e+03 1.04739e+04 3.00271e+01 4.76323e+00 -8.75985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76055e+04 -1.77480e+04 -1.17395e+05 3.09493e+04 -8.64461e+04 Temperature Pressure (bar) Constr. rmsd 3.17862e+02 5.18770e+01 1.87260e-04 DD step 2930999 load imb.: force 42.9% Step Time Lambda 2931000 58620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.73062e+03 1.04644e+04 3.86662e+01 2.07793e+00 -8.75127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76961e+04 -1.78844e+04 -1.17858e+05 3.14679e+04 -8.63895e+04 Temperature Pressure (bar) Constr. rmsd 3.23189e+02 -7.16250e+00 2.05038e-04 DD step 2931999 load imb.: force 45.8% Step Time Lambda 2932000 58640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21669e+03 1.01658e+04 6.54330e+01 7.17688e+00 -8.77509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73298e+04 -1.77062e+04 -1.17332e+05 3.16921e+04 -8.56397e+04 Temperature Pressure (bar) Constr. rmsd 3.25491e+02 -4.66326e+01 2.05268e-04 DD step 2932999 load imb.: force 47.7% Step Time Lambda 2933000 58660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37578e+03 1.04114e+04 3.15255e+01 4.63669e+00 -8.76166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81530e+04 -1.81732e+04 -1.18119e+05 3.11675e+04 -8.69520e+04 Temperature Pressure (bar) Constr. rmsd 3.20103e+02 4.74061e+00 1.97353e-04 DD step 2933999 load imb.: force 44.4% Step Time Lambda 2934000 58680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23929e+03 1.04793e+04 5.56594e+01 3.70232e+00 -8.76791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72730e+04 -1.79329e+04 -1.17107e+05 3.08714e+04 -8.62356e+04 Temperature Pressure (bar) Constr. rmsd 3.17062e+02 -7.09886e+01 1.87189e-04 DD step 2934999 load imb.: force 44.4% Step Time Lambda 2935000 58700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28336e+03 1.04878e+04 3.59705e+01 6.39190e+00 -8.80302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72887e+04 -1.78443e+04 -1.17350e+05 3.10632e+04 -8.62865e+04 Temperature Pressure (bar) Constr. rmsd 3.19032e+02 -2.09082e+01 2.11194e-04 DD step 2935999 load imb.: force 48.5% Step Time Lambda 2936000 58720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41497e+03 1.03388e+04 5.28680e+01 5.06555e+00 -8.79731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70168e+04 -1.78767e+04 -1.17055e+05 3.11958e+04 -8.58589e+04 Temperature Pressure (bar) Constr. rmsd 3.20394e+02 -4.53099e+01 1.96137e-04 DD step 2936999 load imb.: force 47.9% Step Time Lambda 2937000 58740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97147e+03 1.02307e+04 3.52426e+01 6.80600e+00 -8.74373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72168e+04 -1.77842e+04 -1.17194e+05 3.10755e+04 -8.61185e+04 Temperature Pressure (bar) Constr. rmsd 3.19158e+02 2.33488e+01 1.95651e-04 DD step 2937999 load imb.: force 45.6% Step Time Lambda 2938000 58760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32847e+03 1.02356e+04 2.90610e+01 6.87663e+00 -8.76488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74279e+04 -1.79844e+04 -1.17461e+05 3.15127e+04 -8.59484e+04 Temperature Pressure (bar) Constr. rmsd 3.23648e+02 2.59928e+01 1.92614e-04 DD step 2938999 load imb.: force 43.3% Step Time Lambda 2939000 58780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27103e+03 1.01344e+04 3.42612e+01 8.24283e+00 -8.69617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74549e+04 -1.78406e+04 -1.16809e+05 3.10190e+04 -8.57902e+04 Temperature Pressure (bar) Constr. rmsd 3.18578e+02 -4.64775e+01 1.91291e-04 DD step 2939999 load imb.: force 44.4% Step Time Lambda 2940000 58800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13227e+03 1.02720e+04 3.64760e+01 3.66430e+00 -8.78292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70937e+04 -1.77548e+04 -1.17233e+05 3.15095e+04 -8.57237e+04 Temperature Pressure (bar) Constr. rmsd 3.23616e+02 -4.06579e+00 2.05657e-04 DD step 2940999 load imb.: force 44.5% Step Time Lambda 2941000 58820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79978e+03 1.02224e+04 3.87106e+01 1.15729e+01 -8.76880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74871e+04 -1.76897e+04 -1.17792e+05 3.13730e+04 -8.64193e+04 Temperature Pressure (bar) Constr. rmsd 3.22214e+02 -7.18864e+01 1.95339e-04 DD step 2941999 load imb.: force 44.2% Step Time Lambda 2942000 58840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99252e+03 1.02372e+04 2.87609e+01 5.09136e+00 -8.74788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73090e+04 -1.77075e+04 -1.17232e+05 3.12009e+04 -8.60308e+04 Temperature Pressure (bar) Constr. rmsd 3.20446e+02 6.91110e+01 1.87899e-04 DD step 2942999 load imb.: force 39.6% Step Time Lambda 2943000 58860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07053e+03 1.08010e+04 2.50086e+01 2.68502e+00 -8.75631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.84601e+04 -1.80016e+04 -1.18126e+05 3.11010e+04 -8.70246e+04 Temperature Pressure (bar) Constr. rmsd 3.19420e+02 5.72202e+01 1.99352e-04 DD step 2943999 load imb.: force 46.6% Step Time Lambda 2944000 58880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04280e+03 1.02962e+04 2.48168e+01 3.45101e+00 -8.74525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73849e+04 -1.76538e+04 -1.17124e+05 3.08534e+04 -8.62705e+04 Temperature Pressure (bar) Constr. rmsd 3.16877e+02 8.23644e+01 1.91971e-04 DD step 2944999 load imb.: force 44.8% Step Time Lambda 2945000 58900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89294e+03 1.03288e+04 3.85675e+01 9.31965e+00 -8.67276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77491e+04 -1.78071e+04 -1.17014e+05 3.14568e+04 -8.55573e+04 Temperature Pressure (bar) Constr. rmsd 3.23074e+02 9.12395e+01 2.01903e-04 DD step 2945999 load imb.: force 45.8% Step Time Lambda 2946000 58920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.54781e+03 1.03549e+04 3.60028e+01 9.69842e+00 -8.75216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75200e+04 -1.80785e+04 -1.17172e+05 3.14017e+04 -8.57700e+04 Temperature Pressure (bar) Constr. rmsd 3.22509e+02 -3.58534e+00 2.07965e-04 DD step 2946999 load imb.: force 44.4% Step Time Lambda 2947000 58940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04862e+03 1.01826e+04 2.34956e+01 5.52179e+00 -8.77794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71763e+04 -1.76072e+04 -1.17303e+05 3.12397e+04 -8.60630e+04 Temperature Pressure (bar) Constr. rmsd 3.20845e+02 7.83623e+00 2.06086e-04 DD step 2947999 load imb.: force 43.2% Step Time Lambda 2948000 58960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02621e+03 1.02588e+04 3.99711e+01 1.50760e+01 -8.74655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73277e+04 -1.79242e+04 -1.17377e+05 3.13310e+04 -8.60463e+04 Temperature Pressure (bar) Constr. rmsd 3.21782e+02 -1.97895e+01 1.89036e-04 DD step 2948999 load imb.: force 43.7% Step Time Lambda 2949000 58980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31447e+03 1.03719e+04 1.44061e+01 6.36280e+00 -8.64459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75861e+04 -1.79867e+04 -1.16312e+05 3.13802e+04 -8.49315e+04 Temperature Pressure (bar) Constr. rmsd 3.22287e+02 -3.45565e+01 2.04836e-04 DD step 2949999 load imb.: force 41.1% Step Time Lambda 2950000 59000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.45202e+03 1.03280e+04 2.91318e+01 7.08007e+00 -8.79304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73298e+04 -1.78939e+04 -1.17338e+05 3.08901e+04 -8.64478e+04 Temperature Pressure (bar) Constr. rmsd 3.17254e+02 6.92169e+01 2.01870e-04 DD step 2950999 load imb.: force 43.8% Step Time Lambda 2951000 59020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25143e+03 1.03560e+04 3.40526e+01 6.75134e+00 -8.74553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75103e+04 -1.78532e+04 -1.17171e+05 3.10056e+04 -8.61649e+04 Temperature Pressure (bar) Constr. rmsd 3.18440e+02 -3.77361e+01 1.95565e-04 DD step 2951999 load imb.: force 50.4% Step Time Lambda 2952000 59040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89685e+03 1.03726e+04 2.96086e+01 2.20862e+00 -8.74245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77378e+04 -1.75880e+04 -1.17449e+05 3.13919e+04 -8.60573e+04 Temperature Pressure (bar) Constr. rmsd 3.22407e+02 -4.24716e+01 2.24846e-04 DD step 2952999 load imb.: force 41.9% Step Time Lambda 2953000 59060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29174e+03 1.05096e+04 4.13294e+01 1.05239e+01 -8.76534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78486e+04 -1.79661e+04 -1.17615e+05 3.08745e+04 -8.67404e+04 Temperature Pressure (bar) Constr. rmsd 3.17094e+02 -5.92541e+00 1.93284e-04 DD step 2953999 load imb.: force 45.6% Step Time Lambda 2954000 59080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00483e+03 1.03648e+04 2.75570e+01 3.13102e+00 -8.65592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77727e+04 -1.77303e+04 -1.16662e+05 3.12994e+04 -8.53625e+04 Temperature Pressure (bar) Constr. rmsd 3.21458e+02 3.05458e+01 1.94351e-04 DD step 2954999 load imb.: force 50.4% Step Time Lambda 2955000 59100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29268e+03 1.03830e+04 3.47062e+01 3.10756e+00 -8.75762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76979e+04 -1.77899e+04 -1.17351e+05 3.12451e+04 -8.61055e+04 Temperature Pressure (bar) Constr. rmsd 3.20900e+02 3.71201e+01 2.00812e-04 DD step 2955999 load imb.: force 46.7% Step Time Lambda 2956000 59120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08255e+03 1.02209e+04 4.97172e+01 9.65574e+00 -8.74115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77663e+04 -1.79336e+04 -1.17749e+05 3.14747e+04 -8.62739e+04 Temperature Pressure (bar) Constr. rmsd 3.23258e+02 4.81663e+01 1.97527e-04 DD step 2956999 load imb.: force 45.0% Step Time Lambda 2957000 59140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13088e+03 1.02240e+04 4.29645e+01 7.25447e-01 -8.76555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72655e+04 -1.78090e+04 -1.17331e+05 3.12244e+04 -8.61070e+04 Temperature Pressure (bar) Constr. rmsd 3.20688e+02 4.60810e+01 2.06099e-04 DD step 2957999 load imb.: force 43.7% Step Time Lambda 2958000 59160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30823e+03 1.03315e+04 2.78147e+01 9.62512e+00 -8.71577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76423e+04 -1.78856e+04 -1.17008e+05 3.14303e+04 -8.55781e+04 Temperature Pressure (bar) Constr. rmsd 3.22802e+02 1.61402e+01 2.02497e-04 DD step 2958999 load imb.: force 44.4% Step Time Lambda 2959000 59180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33748e+03 1.03077e+04 4.32973e+01 2.33222e+00 -8.76660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72448e+04 -1.79923e+04 -1.17212e+05 3.11680e+04 -8.60444e+04 Temperature Pressure (bar) Constr. rmsd 3.20108e+02 -3.38437e+01 1.85338e-04 DD step 2959999 load imb.: force 46.3% Step Time Lambda 2960000 59200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19549e+03 1.02770e+04 3.35990e+01 5.74510e+00 -8.76356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74964e+04 -1.78757e+04 -1.17496e+05 3.14406e+04 -8.60553e+04 Temperature Pressure (bar) Constr. rmsd 3.22908e+02 -9.87870e+01 1.80921e-04 DD step 2960999 load imb.: force 47.9% Step Time Lambda 2961000 59220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97766e+03 1.02544e+04 4.03208e+01 2.25946e+00 -8.76330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70836e+04 -1.75747e+04 -1.17017e+05 3.11690e+04 -8.58477e+04 Temperature Pressure (bar) Constr. rmsd 3.20119e+02 -1.26419e+01 1.89963e-04 DD step 2961999 load imb.: force 42.9% Step Time Lambda 2962000 59240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34360e+03 1.03943e+04 2.33355e+01 2.24918e+00 -8.74840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74010e+04 -1.80311e+04 -1.17153e+05 3.11482e+04 -8.60045e+04 Temperature Pressure (bar) Constr. rmsd 3.19905e+02 -2.00459e+01 2.00877e-04 DD step 2962999 load imb.: force 46.7% Step Time Lambda 2963000 59260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04301e+03 1.02890e+04 3.53944e+01 2.45542e+00 -8.72646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75624e+04 -1.78477e+04 -1.17305e+05 3.14546e+04 -8.58501e+04 Temperature Pressure (bar) Constr. rmsd 3.23052e+02 -4.45947e+01 1.94981e-04 DD step 2963999 load imb.: force 46.2% Step Time Lambda 2964000 59280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97325e+03 1.02054e+04 2.67028e+01 1.60009e+00 -8.82828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72329e+04 -1.78432e+04 -1.18152e+05 3.08580e+04 -8.72940e+04 Temperature Pressure (bar) Constr. rmsd 3.16924e+02 -8.94773e+00 1.95714e-04 DD step 2964999 load imb.: force 46.3% Step Time Lambda 2965000 59300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14933e+03 1.03356e+04 1.92457e+01 2.12735e+00 -8.73403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75641e+04 -1.78828e+04 -1.17281e+05 3.11219e+04 -8.61590e+04 Temperature Pressure (bar) Constr. rmsd 3.19635e+02 -6.65793e+01 1.98620e-04 DD step 2965999 load imb.: force 44.7% Step Time Lambda 2966000 59320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04650e+03 1.04460e+04 6.80070e+01 4.61466e+00 -8.78982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75159e+04 -1.77569e+04 -1.17606e+05 3.09528e+04 -8.66531e+04 Temperature Pressure (bar) Constr. rmsd 3.17898e+02 6.94551e+01 1.97601e-04 DD step 2966999 load imb.: force 46.0% Step Time Lambda 2967000 59340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11478e+03 1.02770e+04 5.28379e+01 2.83609e+00 -8.74323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80683e+04 -1.78580e+04 -1.17911e+05 3.15561e+04 -8.63550e+04 Temperature Pressure (bar) Constr. rmsd 3.24095e+02 7.99703e+01 1.97587e-04 DD step 2967999 load imb.: force 40.8% Step Time Lambda 2968000 59360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19471e+03 1.03062e+04 3.59998e+01 5.29886e+00 -8.79486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75720e+04 -1.78397e+04 -1.17818e+05 3.09518e+04 -8.68663e+04 Temperature Pressure (bar) Constr. rmsd 3.17888e+02 -7.94539e+01 1.79897e-04 DD step 2968999 load imb.: force 47.1% Step Time Lambda 2969000 59380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15142e+03 1.03697e+04 3.61693e+01 6.02316e+00 -8.72779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72249e+04 -1.79942e+04 -1.16934e+05 3.11455e+04 -8.57883e+04 Temperature Pressure (bar) Constr. rmsd 3.19877e+02 -2.95987e+01 1.96273e-04 DD step 2969999 load imb.: force 40.7% Step Time Lambda 2970000 59400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22191e+03 1.02569e+04 3.50551e+01 9.92065e+00 -8.78147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76971e+04 -1.79008e+04 -1.17889e+05 3.09379e+04 -8.69509e+04 Temperature Pressure (bar) Constr. rmsd 3.17745e+02 1.21369e+01 1.78111e-04 DD step 2970999 load imb.: force 50.6% Step Time Lambda 2971000 59420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23845e+03 1.02653e+04 2.98240e+01 4.95340e+00 -8.73191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73523e+04 -1.78892e+04 -1.17022e+05 3.16561e+04 -8.53660e+04 Temperature Pressure (bar) Constr. rmsd 3.25121e+02 -2.43487e+01 1.93124e-04 DD step 2971999 load imb.: force 42.7% Step Time Lambda 2972000 59440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15845e+03 1.02209e+04 3.67590e+01 1.63325e+00 -8.72681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74450e+04 -1.79579e+04 -1.17253e+05 3.12073e+04 -8.60460e+04 Temperature Pressure (bar) Constr. rmsd 3.20511e+02 -7.71114e+01 1.96167e-04 DD step 2972999 load imb.: force 43.2% Step Time Lambda 2973000 59460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01464e+03 1.00727e+04 3.67393e+01 5.45307e+00 -8.81541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71567e+04 -1.76663e+04 -1.17848e+05 3.13805e+04 -8.64671e+04 Temperature Pressure (bar) Constr. rmsd 3.22290e+02 4.19763e+00 1.86552e-04 DD step 2973999 load imb.: force 48.3% Step Time Lambda 2974000 59480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14844e+03 1.04046e+04 2.35890e+01 2.53455e+00 -8.74881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78065e+04 -1.78586e+04 -1.17574e+05 3.08505e+04 -8.67234e+04 Temperature Pressure (bar) Constr. rmsd 3.16847e+02 -1.60306e+01 1.99315e-04 DD step 2974999 load imb.: force 45.8% Step Time Lambda 2975000 59500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92808e+03 1.05245e+04 4.20263e+01 3.58194e+00 -8.77951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77048e+04 -1.79429e+04 -1.17945e+05 3.16911e+04 -8.62534e+04 Temperature Pressure (bar) Constr. rmsd 3.25481e+02 -1.19950e+02 1.96195e-04 DD step 2975999 load imb.: force 45.4% Step Time Lambda 2976000 59520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95371e+03 1.03479e+04 2.39469e+01 9.75033e+00 -8.78594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76422e+04 -1.77997e+04 -1.17966e+05 3.08575e+04 -8.71085e+04 Temperature Pressure (bar) Constr. rmsd 3.16919e+02 1.84842e+01 1.86705e-04 DD step 2976999 load imb.: force 45.2% Step Time Lambda 2977000 59540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94137e+03 1.02523e+04 4.99635e+01 7.72480e+00 -8.69594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78812e+04 -1.77739e+04 -1.17363e+05 3.10626e+04 -8.63005e+04 Temperature Pressure (bar) Constr. rmsd 3.19026e+02 -7.75927e+00 1.96448e-04 DD step 2977999 load imb.: force 43.1% Step Time Lambda 2978000 59560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34743e+03 1.04196e+04 4.61465e+01 4.62203e+00 -8.74392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74028e+04 -1.79770e+04 -1.17001e+05 3.12717e+04 -8.57294e+04 Temperature Pressure (bar) Constr. rmsd 3.21173e+02 1.88164e+01 2.04099e-04 DD step 2978999 load imb.: force 42.9% Step Time Lambda 2979000 59580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18331e+03 1.01846e+04 4.72710e+01 2.68747e+00 -8.75630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71959e+04 -1.77629e+04 -1.17104e+05 3.14618e+04 -8.56421e+04 Temperature Pressure (bar) Constr. rmsd 3.23126e+02 -4.70980e+01 2.11523e-04 DD step 2979999 load imb.: force 47.6% Step Time Lambda 2980000 59600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16265e+03 1.03169e+04 3.62904e+01 4.20873e+00 -8.80592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75452e+04 -1.78220e+04 -1.17906e+05 3.12344e+04 -8.66719e+04 Temperature Pressure (bar) Constr. rmsd 3.20790e+02 -1.68058e+00 2.06549e-04 DD step 2980999 load imb.: force 46.5% Step Time Lambda 2981000 59620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01809e+03 1.01991e+04 3.18157e+01 3.95519e+00 -8.77342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78308e+04 -1.78328e+04 -1.18145e+05 3.10302e+04 -8.71147e+04 Temperature Pressure (bar) Constr. rmsd 3.18693e+02 -2.85329e+01 1.95621e-04 DD step 2981999 load imb.: force 41.1% Step Time Lambda 2982000 59640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27051e+03 1.02502e+04 3.17364e+01 8.33459e+00 -8.78470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75757e+04 -1.78303e+04 -1.17692e+05 3.09409e+04 -8.67513e+04 Temperature Pressure (bar) Constr. rmsd 3.17776e+02 -1.15545e+01 1.87485e-04 DD step 2982999 load imb.: force 41.5% Step Time Lambda 2983000 59660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10959e+03 1.02209e+04 2.73941e+01 3.46678e+00 -8.71459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72875e+04 -1.77729e+04 -1.16845e+05 3.08763e+04 -8.59688e+04 Temperature Pressure (bar) Constr. rmsd 3.17112e+02 -2.60688e+01 1.87284e-04 DD step 2983999 load imb.: force 43.2% Step Time Lambda 2984000 59680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28261e+03 1.03098e+04 5.02449e+01 5.44729e+00 -8.72045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70908e+04 -1.78610e+04 -1.16508e+05 3.15676e+04 -8.49406e+04 Temperature Pressure (bar) Constr. rmsd 3.24212e+02 1.75405e+01 1.89182e-04 DD step 2984999 load imb.: force 46.3% Step Time Lambda 2985000 59700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88180e+03 1.05301e+04 3.40801e+01 1.16482e+01 -8.68948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72146e+04 -1.76363e+04 -1.16288e+05 3.15088e+04 -8.47792e+04 Temperature Pressure (bar) Constr. rmsd 3.23609e+02 -6.78941e+01 1.92628e-04 DD step 2985999 load imb.: force 44.7% Step Time Lambda 2986000 59720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08277e+03 1.03605e+04 3.96635e+01 5.96631e+00 -8.77611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75543e+04 -1.77781e+04 -1.17605e+05 3.14737e+04 -8.61308e+04 Temperature Pressure (bar) Constr. rmsd 3.23248e+02 5.13496e+01 1.96752e-04 DD step 2986999 load imb.: force 42.4% Step Time Lambda 2987000 59740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91259e+03 1.01142e+04 3.23715e+01 3.18431e+00 -8.67431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73806e+04 -1.78299e+04 -1.16891e+05 3.19815e+04 -8.49098e+04 Temperature Pressure (bar) Constr. rmsd 3.28463e+02 3.09555e+01 2.15410e-04 DD step 2987999 load imb.: force 48.9% Step Time Lambda 2988000 59760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10782e+03 1.05720e+04 4.03210e+01 3.47330e+00 -8.72275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74729e+04 -1.79279e+04 -1.16905e+05 3.10237e+04 -8.58810e+04 Temperature Pressure (bar) Constr. rmsd 3.18626e+02 -8.17861e+01 2.09018e-04 DD step 2988999 load imb.: force 41.6% Step Time Lambda 2989000 59780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11999e+03 1.02638e+04 5.20462e+01 4.19349e+00 -8.78811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76049e+04 -1.79188e+04 -1.17965e+05 3.12537e+04 -8.67110e+04 Temperature Pressure (bar) Constr. rmsd 3.20989e+02 4.48248e+01 2.00970e-04 DD step 2989999 load imb.: force 44.3% Step Time Lambda 2990000 59800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29075e+03 1.05074e+04 3.03398e+01 2.80833e+00 -8.70061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76154e+04 -1.78223e+04 -1.16612e+05 3.14335e+04 -8.51790e+04 Temperature Pressure (bar) Constr. rmsd 3.22835e+02 1.97896e+01 1.93565e-04 DD step 2990999 load imb.: force 46.2% Step Time Lambda 2991000 59820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18545e+03 1.01697e+04 4.28365e+01 5.50365e+00 -8.72812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77611e+04 -1.78811e+04 -1.17520e+05 3.11695e+04 -8.63504e+04 Temperature Pressure (bar) Constr. rmsd 3.20124e+02 9.32410e+00 2.03441e-04 DD step 2991999 load imb.: force 43.3% Step Time Lambda 2992000 59840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97163e+03 1.02608e+04 2.99807e+01 3.22896e+00 -8.72306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75479e+04 -1.76437e+04 -1.17157e+05 3.13458e+04 -8.58108e+04 Temperature Pressure (bar) Constr. rmsd 3.21934e+02 2.96344e+01 2.02393e-04 DD step 2992999 load imb.: force 46.6% Step Time Lambda 2993000 59860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04424e+03 1.02510e+04 3.23076e+01 7.55360e+00 -8.71294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76622e+04 -1.78878e+04 -1.17344e+05 3.16861e+04 -8.56581e+04 Temperature Pressure (bar) Constr. rmsd 3.25429e+02 6.23987e+01 2.01847e-04 DD step 2993999 load imb.: force 45.4% Step Time Lambda 2994000 59880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32181e+03 1.04677e+04 5.06669e+01 3.68982e+00 -8.76693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73372e+04 -1.78837e+04 -1.17046e+05 3.12345e+04 -8.58118e+04 Temperature Pressure (bar) Constr. rmsd 3.20791e+02 -1.16023e+02 1.92791e-04 DD step 2994999 load imb.: force 43.1% Step Time Lambda 2995000 59900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07070e+03 1.01459e+04 2.95149e+01 3.48421e+00 -8.71527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76289e+04 -1.77187e+04 -1.17251e+05 3.13793e+04 -8.58715e+04 Temperature Pressure (bar) Constr. rmsd 3.22278e+02 -1.67478e+01 1.95524e-04 DD step 2995999 load imb.: force 43.8% Step Time Lambda 2996000 59920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04569e+03 1.03717e+04 3.01008e+01 1.62561e+01 -8.72806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76547e+04 -1.79034e+04 -1.17375e+05 3.09053e+04 -8.64697e+04 Temperature Pressure (bar) Constr. rmsd 3.17410e+02 7.07154e+01 1.88361e-04 DD step 2996999 load imb.: force 43.3% Step Time Lambda 2997000 59940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91860e+03 1.01833e+04 3.14992e+01 6.91230e+00 -8.70570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77896e+04 -1.77298e+04 -1.17436e+05 3.11913e+04 -8.62448e+04 Temperature Pressure (bar) Constr. rmsd 3.20348e+02 1.16593e+01 1.93689e-04 DD step 2997999 load imb.: force 44.8% Step Time Lambda 2998000 59960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90400e+03 1.02593e+04 1.68565e+01 1.00026e+01 -8.71726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77964e+04 -1.78478e+04 -1.17627e+05 3.11198e+04 -8.65068e+04 Temperature Pressure (bar) Constr. rmsd 3.19614e+02 -8.90930e+00 1.99261e-04 DD step 2998999 load imb.: force 45.5% Step Time Lambda 2999000 59980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03737e+03 1.03083e+04 4.31483e+01 3.75552e+00 -8.76656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75973e+04 -1.80332e+04 -1.17903e+05 3.10490e+04 -8.68545e+04 Temperature Pressure (bar) Constr. rmsd 3.18886e+02 -1.66919e+01 1.90147e-04 DD step 2999999 load imb.: force 44.2% Step Time Lambda 3000000 60000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12331e+03 1.04715e+04 2.51936e+01 1.02931e+01 -8.77663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79683e+04 -1.80560e+04 -1.18160e+05 3.10360e+04 -8.71243e+04 Temperature Pressure (bar) Constr. rmsd 3.18753e+02 -3.45542e+00 1.90875e-04 DD step 3000999 load imb.: force 44.5% Step Time Lambda 3001000 60020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16265e+03 1.01784e+04 4.85922e+01 9.32511e+00 -8.83378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76828e+04 -1.78160e+04 -1.18438e+05 3.07724e+04 -8.76652e+04 Temperature Pressure (bar) Constr. rmsd 3.16046e+02 6.78659e+01 1.77334e-04 DD step 3001999 load imb.: force 43.7% Step Time Lambda 3002000 60040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21655e+03 1.03742e+04 2.49482e+01 4.90019e+00 -8.73768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81454e+04 -1.80346e+04 -1.17936e+05 3.10741e+04 -8.68622e+04 Temperature Pressure (bar) Constr. rmsd 3.19143e+02 3.38430e+01 1.82317e-04 DD step 3002999 load imb.: force 44.4% Step Time Lambda 3003000 60060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29020e+03 1.04299e+04 3.24027e+01 7.36272e+00 -8.76046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75832e+04 -1.79059e+04 -1.17334e+05 3.10358e+04 -8.62982e+04 Temperature Pressure (bar) Constr. rmsd 3.18750e+02 -2.63453e+01 1.97665e-04 DD step 3003999 load imb.: force 43.0% Step Time Lambda 3004000 60080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09971e+03 1.01206e+04 3.10864e+01 6.63310e+00 -8.71084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69972e+04 -1.76846e+04 -1.16532e+05 3.14399e+04 -8.50923e+04 Temperature Pressure (bar) Constr. rmsd 3.22900e+02 5.07629e+00 1.91667e-04 DD step 3004999 load imb.: force 44.9% Step Time Lambda 3005000 60100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02538e+03 1.02676e+04 2.67902e+01 5.56811e+00 -8.75022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77061e+04 -1.77461e+04 -1.17629e+05 3.14818e+04 -8.61472e+04 Temperature Pressure (bar) Constr. rmsd 3.23331e+02 2.76915e+01 1.92307e-04 DD step 3005999 load imb.: force 41.3% Step Time Lambda 3006000 60120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09645e+03 1.03710e+04 4.57390e+01 7.56785e+00 -8.73581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72752e+04 -1.77037e+04 -1.16816e+05 3.15260e+04 -8.52904e+04 Temperature Pressure (bar) Constr. rmsd 3.23785e+02 -4.48154e+01 1.86829e-04 DD step 3006999 load imb.: force 42.1% Step Time Lambda 3007000 60140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41183e+03 1.05424e+04 5.12765e+01 2.78618e+00 -8.81096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81315e+04 -1.81919e+04 -1.18425e+05 3.13953e+04 -8.70293e+04 Temperature Pressure (bar) Constr. rmsd 3.22443e+02 2.04974e+01 1.83651e-04 DD step 3007999 load imb.: force 44.0% Step Time Lambda 3008000 60160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19535e+03 1.02742e+04 3.83299e+01 4.55979e+00 -8.71869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74204e+04 -1.78472e+04 -1.16942e+05 3.13189e+04 -8.56232e+04 Temperature Pressure (bar) Constr. rmsd 3.21658e+02 5.49706e+01 1.92515e-04 DD step 3008999 load imb.: force 47.8% Step Time Lambda 3009000 60180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00647e+03 1.04270e+04 4.30640e+01 1.89862e+00 -8.80296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74381e+04 -1.76696e+04 -1.17659e+05 3.09349e+04 -8.67240e+04 Temperature Pressure (bar) Constr. rmsd 3.17714e+02 7.12792e+01 1.93077e-04 DD step 3009999 load imb.: force 49.4% Step Time Lambda 3010000 60200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19520e+03 1.02555e+04 3.54821e+01 4.95407e+00 -8.77817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71668e+04 -1.77651e+04 -1.17222e+05 3.10785e+04 -8.61440e+04 Temperature Pressure (bar) Constr. rmsd 3.19189e+02 -1.16457e+02 1.97323e-04 DD step 3010999 load imb.: force 41.9% Step Time Lambda 3011000 60220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97276e+03 1.04142e+04 2.16051e+01 2.80939e+00 -8.71558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78252e+04 -1.79611e+04 -1.17531e+05 3.09170e+04 -8.66138e+04 Temperature Pressure (bar) Constr. rmsd 3.17530e+02 -1.69880e+01 1.89864e-04 DD step 3011999 load imb.: force 42.9% Step Time Lambda 3012000 60240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13815e+03 1.02368e+04 2.42718e+01 4.19486e+00 -8.77311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73870e+04 -1.76945e+04 -1.17409e+05 3.09947e+04 -8.64145e+04 Temperature Pressure (bar) Constr. rmsd 3.18329e+02 -1.64651e+01 1.90995e-04 DD step 3012999 load imb.: force 43.8% Step Time Lambda 3013000 60260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19153e+03 1.00998e+04 3.33316e+01 6.58537e+00 -8.76072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70211e+04 -1.76279e+04 -1.16925e+05 3.11033e+04 -8.58216e+04 Temperature Pressure (bar) Constr. rmsd 3.19444e+02 7.16054e+01 1.98780e-04 DD step 3013999 load imb.: force 42.4% Step Time Lambda 3014000 60280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92651e+03 1.01873e+04 4.10414e+01 1.50633e+00 -8.78136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75645e+04 -1.77871e+04 -1.18009e+05 3.10833e+04 -8.69255e+04 Temperature Pressure (bar) Constr. rmsd 3.19239e+02 7.86913e+01 2.06890e-04 DD step 3014999 load imb.: force 45.0% Step Time Lambda 3015000 60300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20806e+03 1.05590e+04 2.64816e+01 3.51781e+00 -8.76167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77508e+04 -1.79861e+04 -1.17557e+05 3.10506e+04 -8.65060e+04 Temperature Pressure (bar) Constr. rmsd 3.18902e+02 -4.96874e+01 1.85845e-04 DD step 3015999 load imb.: force 46.0% Step Time Lambda 3016000 60320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96812e+03 1.03854e+04 4.01681e+01 4.21288e+00 -8.71765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75425e+04 -1.79305e+04 -1.17252e+05 3.11685e+04 -8.60830e+04 Temperature Pressure (bar) Constr. rmsd 3.20113e+02 -7.02639e+00 2.01510e-04 DD step 3016999 load imb.: force 45.9% Step Time Lambda 3017000 60340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18637e+03 1.03589e+04 3.96235e+01 5.11692e+00 -8.75769e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78953e+04 -1.77279e+04 -1.17610e+05 3.11794e+04 -8.64306e+04 Temperature Pressure (bar) Constr. rmsd 3.20225e+02 3.95427e+01 1.92166e-04 DD step 3017999 load imb.: force 43.7% Step Time Lambda 3018000 60360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05270e+03 1.04819e+04 3.72785e+01 2.31763e+00 -8.72937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78583e+04 -1.80116e+04 -1.17589e+05 3.12692e+04 -8.63203e+04 Temperature Pressure (bar) Constr. rmsd 3.21148e+02 -6.58365e+01 2.07257e-04 DD step 3018999 load imb.: force 44.3% Step Time Lambda 3019000 60380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06475e+03 1.01179e+04 3.91798e+01 1.35786e+00 -8.67585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75630e+04 -1.78381e+04 -1.16936e+05 3.13614e+04 -8.55750e+04 Temperature Pressure (bar) Constr. rmsd 3.22095e+02 -8.76537e+01 1.88447e-04 DD step 3019999 load imb.: force 45.3% Step Time Lambda 3020000 60400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25202e+03 1.04070e+04 2.53202e+01 3.55769e+00 -8.77838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80778e+04 -1.80324e+04 -1.18206e+05 3.12248e+04 -8.69814e+04 Temperature Pressure (bar) Constr. rmsd 3.20691e+02 -3.39578e+01 2.09570e-04 DD step 3020999 load imb.: force 43.9% Step Time Lambda 3021000 60420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08947e+03 1.02695e+04 3.04654e+01 5.70252e+00 -8.82695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74716e+04 -1.77495e+04 -1.18095e+05 3.06603e+04 -8.74351e+04 Temperature Pressure (bar) Constr. rmsd 3.14894e+02 3.70024e+01 1.89497e-04 DD step 3021999 load imb.: force 49.4% Step Time Lambda 3022000 60440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03366e+03 1.03764e+04 4.01861e+01 3.88693e+00 -8.72631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76244e+04 -1.77111e+04 -1.17144e+05 3.08382e+04 -8.63063e+04 Temperature Pressure (bar) Constr. rmsd 3.16721e+02 -4.59914e+00 1.94588e-04 DD step 3022999 load imb.: force 43.7% Step Time Lambda 3023000 60460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13405e+03 1.05184e+04 2.22434e+01 3.16038e+00 -8.71705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73701e+04 -1.80477e+04 -1.16910e+05 3.13020e+04 -8.56085e+04 Temperature Pressure (bar) Constr. rmsd 3.21484e+02 -6.60303e+01 1.95155e-04 DD step 3023999 load imb.: force 48.6% Step Time Lambda 3024000 60480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34241e+03 1.03152e+04 2.41124e+01 6.80772e+00 -8.71735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78046e+04 -1.78863e+04 -1.17176e+05 3.12964e+04 -8.58794e+04 Temperature Pressure (bar) Constr. rmsd 3.21427e+02 6.94913e+01 1.91530e-04 DD step 3024999 load imb.: force 43.7% Step Time Lambda 3025000 60500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07007e+03 1.04988e+04 3.89852e+01 6.70571e+00 -8.70040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77167e+04 -1.78114e+04 -1.16917e+05 3.08220e+04 -8.60955e+04 Temperature Pressure (bar) Constr. rmsd 3.16555e+02 -2.28263e+01 1.93887e-04 DD step 3025999 load imb.: force 44.5% Step Time Lambda 3026000 60520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00330e+03 1.03451e+04 2.62203e+01 5.43669e-01 -8.66616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82362e+04 -1.78400e+04 -1.17363e+05 3.04719e+04 -8.68908e+04 Temperature Pressure (bar) Constr. rmsd 3.12959e+02 4.69980e+00 1.90235e-04 DD step 3026999 load imb.: force 43.4% Step Time Lambda 3027000 60540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05656e+03 1.01525e+04 2.94476e+01 1.76630e+00 -8.80149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73800e+04 -1.78593e+04 -1.18014e+05 3.11103e+04 -8.69037e+04 Temperature Pressure (bar) Constr. rmsd 3.19515e+02 -5.29440e+01 2.04336e-04 DD step 3027999 load imb.: force 41.9% Step Time Lambda 3028000 60560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28050e+03 1.02089e+04 3.03552e+01 1.62812e+00 -8.80490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75820e+04 -1.77966e+04 -1.17906e+05 3.14282e+04 -8.64780e+04 Temperature Pressure (bar) Constr. rmsd 3.22780e+02 1.15806e+01 2.17357e-04 DD step 3028999 load imb.: force 42.4% Step Time Lambda 3029000 60580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06338e+03 1.04731e+04 4.11383e+01 3.10647e+00 -8.74084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74922e+04 -1.78500e+04 -1.17170e+05 3.18816e+04 -8.52882e+04 Temperature Pressure (bar) Constr. rmsd 3.27437e+02 2.24844e+01 2.07655e-04 DD step 3029999 load imb.: force 43.2% Step Time Lambda 3030000 60600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38918e+03 1.03973e+04 4.24139e+01 5.10418e+00 -8.76994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73124e+04 -1.78850e+04 -1.17063e+05 3.11842e+04 -8.58786e+04 Temperature Pressure (bar) Constr. rmsd 3.20274e+02 -5.87559e+01 1.98925e-04 DD step 3030999 load imb.: force 43.4% Step Time Lambda 3031000 60620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29022e+03 1.03647e+04 2.28412e+01 4.95557e+00 -8.79280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77649e+04 -1.79336e+04 -1.17944e+05 3.11968e+04 -8.67470e+04 Temperature Pressure (bar) Constr. rmsd 3.20404e+02 -1.73647e+01 1.98486e-04 DD step 3031999 load imb.: force 44.9% Step Time Lambda 3032000 60640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92076e+03 1.04602e+04 2.43498e+01 2.40779e+00 -8.73582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73514e+04 -1.76854e+04 -1.16987e+05 3.16355e+04 -8.53518e+04 Temperature Pressure (bar) Constr. rmsd 3.24910e+02 6.00593e+01 2.00476e-04 DD step 3032999 load imb.: force 45.2% Step Time Lambda 3033000 60660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03947e+03 1.02042e+04 4.56361e+01 8.21941e+00 -8.79183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73918e+04 -1.78362e+04 -1.17849e+05 3.12368e+04 -8.66119e+04 Temperature Pressure (bar) Constr. rmsd 3.20815e+02 -4.67581e+01 2.12065e-04 DD step 3033999 load imb.: force 46.3% Step Time Lambda 3034000 60680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05997e+03 1.02758e+04 4.35942e+01 4.28262e+00 -8.76005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72608e+04 -1.77925e+04 -1.17270e+05 3.11344e+04 -8.61357e+04 Temperature Pressure (bar) Constr. rmsd 3.19763e+02 -2.45125e+01 1.98916e-04 DD step 3034999 load imb.: force 43.6% Step Time Lambda 3035000 60700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99878e+03 1.02526e+04 4.53728e+01 3.19758e+00 -8.72829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71656e+04 -1.76980e+04 -1.16847e+05 3.09140e+04 -8.59326e+04 Temperature Pressure (bar) Constr. rmsd 3.17499e+02 4.17790e+01 1.97894e-04 DD step 3035999 load imb.: force 45.1% Step Time Lambda 3036000 60720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12180e+03 1.03011e+04 3.14996e+01 4.63393e+00 -8.72297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75273e+04 -1.79159e+04 -1.17214e+05 3.06454e+04 -8.65684e+04 Temperature Pressure (bar) Constr. rmsd 3.14741e+02 -8.83346e+01 1.89855e-04 DD step 3036999 load imb.: force 45.3% Step Time Lambda 3037000 60740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09337e+03 1.04212e+04 3.09849e+01 2.36538e+00 -8.72433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73957e+04 -1.76707e+04 -1.16762e+05 3.17985e+04 -8.49634e+04 Temperature Pressure (bar) Constr. rmsd 3.26584e+02 9.56549e+00 1.99038e-04 DD step 3037999 load imb.: force 43.0% Step Time Lambda 3038000 60760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98691e+03 1.03726e+04 3.88671e+01 2.12509e+00 -8.74706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77533e+04 -1.79658e+04 -1.17789e+05 3.11149e+04 -8.66743e+04 Temperature Pressure (bar) Constr. rmsd 3.19563e+02 -5.64127e+01 1.90075e-04 DD step 3038999 load imb.: force 45.5% Step Time Lambda 3039000 60780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41135e+03 1.03083e+04 2.86473e+01 6.52794e+00 -8.77293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75627e+04 -1.80889e+04 -1.17626e+05 3.11543e+04 -8.64719e+04 Temperature Pressure (bar) Constr. rmsd 3.19967e+02 4.80465e+01 1.95026e-04 DD step 3039999 load imb.: force 42.8% Step Time Lambda 3040000 60800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30715e+03 1.03470e+04 4.40162e+01 4.92982e+00 -8.76857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75113e+04 -1.79153e+04 -1.17409e+05 3.14692e+04 -8.59400e+04 Temperature Pressure (bar) Constr. rmsd 3.23202e+02 -4.28048e+01 2.00727e-04 DD step 3040999 load imb.: force 46.1% Step Time Lambda 3041000 60820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22692e+03 1.03139e+04 2.53284e+01 3.71386e+00 -8.75990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77276e+04 -1.78474e+04 -1.17604e+05 3.09056e+04 -8.66986e+04 Temperature Pressure (bar) Constr. rmsd 3.17414e+02 -6.89550e+00 1.92022e-04 DD step 3041999 load imb.: force 40.8% Step Time Lambda 3042000 60840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11038e+03 1.01471e+04 2.49153e+01 9.76799e+00 -8.74815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71883e+04 -1.76807e+04 -1.17058e+05 3.14168e+04 -8.56416e+04 Temperature Pressure (bar) Constr. rmsd 3.22663e+02 2.41653e+01 1.99819e-04 DD step 3042999 load imb.: force 44.9% Step Time Lambda 3043000 60860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08665e+03 1.02763e+04 3.66715e+01 5.83062e+00 -8.70906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78237e+04 -1.78570e+04 -1.17366e+05 3.16173e+04 -8.57487e+04 Temperature Pressure (bar) Constr. rmsd 3.24722e+02 3.67092e+01 2.04366e-04 DD step 3043999 load imb.: force 44.7% Step Time Lambda 3044000 60880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29915e+03 1.04398e+04 2.10582e+01 5.05855e+00 -8.76358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72797e+04 -1.78000e+04 -1.16950e+05 3.10227e+04 -8.59277e+04 Temperature Pressure (bar) Constr. rmsd 3.18616e+02 6.34410e+00 1.91183e-04 DD step 3044999 load imb.: force 45.7% Step Time Lambda 3045000 60900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94466e+03 1.02323e+04 1.50690e+01 6.33891e+00 -8.79173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70086e+04 -1.77028e+04 -1.17430e+05 3.13249e+04 -8.61055e+04 Temperature Pressure (bar) Constr. rmsd 3.21719e+02 -7.02950e+00 1.92694e-04 DD step 3045999 load imb.: force 47.8% Step Time Lambda 3046000 60920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10946e+03 1.01551e+04 2.63567e+01 3.53126e+00 -8.76184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73375e+04 -1.78020e+04 -1.17463e+05 3.11010e+04 -8.63624e+04 Temperature Pressure (bar) Constr. rmsd 3.19421e+02 -2.98846e+01 1.97906e-04 DD step 3046999 load imb.: force 46.8% Step Time Lambda 3047000 60940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98492e+03 1.03144e+04 4.18867e+01 5.33392e+00 -8.70432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75681e+04 -1.77504e+04 -1.17015e+05 3.16708e+04 -8.53444e+04 Temperature Pressure (bar) Constr. rmsd 3.25272e+02 -3.21510e+01 2.05602e-04 DD step 3047999 load imb.: force 42.7% Step Time Lambda 3048000 60960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22953e+03 1.02990e+04 1.76114e+01 3.21141e+00 -8.69673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72605e+04 -1.77485e+04 -1.16427e+05 3.15138e+04 -8.49132e+04 Temperature Pressure (bar) Constr. rmsd 3.23660e+02 6.12232e+01 1.94820e-04 DD step 3048999 load imb.: force 46.9% Step Time Lambda 3049000 60980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40668e+03 1.03924e+04 3.70960e+01 8.76990e+00 -8.75926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75352e+04 -1.80738e+04 -1.17357e+05 3.11569e+04 -8.61998e+04 Temperature Pressure (bar) Constr. rmsd 3.19994e+02 7.63252e+00 2.01581e-04 DD step 3049999 load imb.: force 47.8% Step Time Lambda 3050000 61000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09834e+03 1.01944e+04 3.72485e+01 8.89169e+00 -8.80865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71848e+04 -1.76699e+04 -1.17602e+05 3.10439e+04 -8.65585e+04 Temperature Pressure (bar) Constr. rmsd 3.18833e+02 4.23405e+01 1.92547e-04 DD step 3050999 load imb.: force 42.8% Step Time Lambda 3051000 61020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12947e+03 1.03380e+04 2.16734e+01 7.95195e+00 -8.68994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71742e+04 -1.79006e+04 -1.16477e+05 3.10965e+04 -8.53807e+04 Temperature Pressure (bar) Constr. rmsd 3.19374e+02 -1.98632e+01 1.94830e-04 DD step 3051999 load imb.: force 46.1% Step Time Lambda 3052000 61040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32438e+03 1.02565e+04 3.29253e+01 2.38822e+00 -8.79429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70233e+04 -1.77286e+04 -1.17079e+05 3.13316e+04 -8.57470e+04 Temperature Pressure (bar) Constr. rmsd 3.21789e+02 7.34405e+01 1.96432e-04 DD step 3052999 load imb.: force 44.2% Step Time Lambda 3053000 61060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31591e+03 1.01700e+04 2.88925e+01 4.81436e+00 -8.80295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74892e+04 -1.78875e+04 -1.17887e+05 3.16934e+04 -8.61931e+04 Temperature Pressure (bar) Constr. rmsd 3.25504e+02 8.85942e+01 1.99166e-04 DD step 3053999 load imb.: force 43.4% Step Time Lambda 3054000 61080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81225e+03 1.02321e+04 4.65298e+01 7.68873e+00 -8.74453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70130e+04 -1.76565e+04 -1.17016e+05 3.16212e+04 -8.53951e+04 Temperature Pressure (bar) Constr. rmsd 3.24762e+02 2.95175e+01 1.93997e-04 DD step 3054999 load imb.: force 45.4% Step Time Lambda 3055000 61100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98602e+03 1.04044e+04 1.88903e+01 6.63474e+00 -8.74095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75437e+04 -1.77593e+04 -1.17296e+05 3.10121e+04 -8.62843e+04 Temperature Pressure (bar) Constr. rmsd 3.18507e+02 -2.71314e+01 1.88725e-04 DD step 3055999 load imb.: force 48.4% Step Time Lambda 3056000 61120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08941e+03 1.04710e+04 3.40419e+01 4.37184e+00 -8.75174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78619e+04 -1.78583e+04 -1.17639e+05 3.14512e+04 -8.61875e+04 Temperature Pressure (bar) Constr. rmsd 3.23017e+02 1.36555e+01 2.04984e-04 DD step 3056999 load imb.: force 47.1% Step Time Lambda 3057000 61140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15206e+03 1.04712e+04 2.69117e+01 8.80289e+00 -8.79757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79010e+04 -1.80771e+04 -1.18295e+05 3.12274e+04 -8.70675e+04 Temperature Pressure (bar) Constr. rmsd 3.20718e+02 1.61037e+01 1.89304e-04 DD step 3057999 load imb.: force 44.3% Step Time Lambda 3058000 61160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04789e+03 1.02993e+04 4.15150e+01 4.83945e+00 -8.74406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71458e+04 -1.79033e+04 -1.17096e+05 3.09784e+04 -8.61178e+04 Temperature Pressure (bar) Constr. rmsd 3.18161e+02 -3.71597e+01 1.83992e-04 DD step 3058999 load imb.: force 42.9% Step Time Lambda 3059000 61180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08006e+03 1.03186e+04 3.54447e+01 4.67155e+00 -8.76526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78598e+04 -1.78650e+04 -1.17939e+05 3.14276e+04 -8.65109e+04 Temperature Pressure (bar) Constr. rmsd 3.22775e+02 7.30611e+01 1.93019e-04 DD step 3059999 load imb.: force 46.1% Step Time Lambda 3060000 61200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.78823e+03 1.02242e+04 3.52356e+01 6.39353e+00 -8.74189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73658e+04 -1.76537e+04 -1.17384e+05 3.11880e+04 -8.61964e+04 Temperature Pressure (bar) Constr. rmsd 3.20314e+02 5.26528e+01 1.78040e-04 DD step 3060999 load imb.: force 50.7% Step Time Lambda 3061000 61220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03245e+03 1.03496e+04 3.26824e+01 2.71577e+00 -8.77369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74301e+04 -1.75969e+04 -1.17346e+05 3.09197e+04 -8.64268e+04 Temperature Pressure (bar) Constr. rmsd 3.17558e+02 1.29203e+01 1.83124e-04 DD step 3061999 load imb.: force 44.0% Step Time Lambda 3062000 61240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90547e+03 1.02021e+04 3.61625e+01 5.77075e+00 -8.73324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78684e+04 -1.77615e+04 -1.17813e+05 3.08391e+04 -8.69737e+04 Temperature Pressure (bar) Constr. rmsd 3.16730e+02 -1.20055e+01 1.99466e-04 DD step 3062999 load imb.: force 44.5% Step Time Lambda 3063000 61260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21871e+03 1.03507e+04 4.83405e+01 2.22368e+00 -8.70918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72350e+04 -1.79696e+04 -1.16676e+05 3.17709e+04 -8.49056e+04 Temperature Pressure (bar) Constr. rmsd 3.26300e+02 -2.44859e+00 2.04296e-04 DD step 3063999 load imb.: force 44.6% Step Time Lambda 3064000 61280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29771e+03 1.04078e+04 2.49736e+01 6.80799e+00 -8.77629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78235e+04 -1.80008e+04 -1.17850e+05 3.12969e+04 -8.65529e+04 Temperature Pressure (bar) Constr. rmsd 3.21433e+02 -4.09977e+01 2.01858e-04 DD step 3064999 load imb.: force 43.0% Step Time Lambda 3065000 61300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11887e+03 1.05312e+04 3.86370e+01 4.01610e+00 -8.69460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72006e+04 -1.79052e+04 -1.16359e+05 3.13665e+04 -8.49925e+04 Temperature Pressure (bar) Constr. rmsd 3.22147e+02 -6.33376e+00 2.08503e-04 DD step 3065999 load imb.: force 49.8% Step Time Lambda 3066000 61320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22092e+03 1.03516e+04 3.39231e+01 9.79378e+00 -8.80175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72732e+04 -1.78444e+04 -1.17519e+05 3.18560e+04 -8.56629e+04 Temperature Pressure (bar) Constr. rmsd 3.27174e+02 -3.46465e+01 2.01259e-04 DD step 3066999 load imb.: force 44.4% Step Time Lambda 3067000 61340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04233e+03 1.03242e+04 2.58006e+01 5.80185e+00 -8.70395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75562e+04 -1.78513e+04 -1.17049e+05 3.11775e+04 -8.58715e+04 Temperature Pressure (bar) Constr. rmsd 3.20205e+02 -1.63428e+01 1.96754e-04 DD step 3067999 load imb.: force 48.9% Step Time Lambda 3068000 61360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30025e+03 1.04254e+04 3.95222e+01 1.40344e+00 -8.74541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74517e+04 -1.80566e+04 -1.17196e+05 3.10406e+04 -8.61552e+04 Temperature Pressure (bar) Constr. rmsd 3.18799e+02 -4.55164e+01 1.95392e-04 DD step 3068999 load imb.: force 42.3% Step Time Lambda 3069000 61380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28580e+03 1.01451e+04 3.61647e+01 3.62062e+00 -8.79979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71256e+04 -1.77092e+04 -1.17362e+05 3.10114e+04 -8.63506e+04 Temperature Pressure (bar) Constr. rmsd 3.18500e+02 -3.83218e+00 1.91613e-04 DD step 3069999 load imb.: force 46.0% Step Time Lambda 3070000 61400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20858e+03 1.01363e+04 3.49050e+01 3.41474e+00 -8.71377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68806e+04 -1.77581e+04 -1.16393e+05 3.10233e+04 -8.53698e+04 Temperature Pressure (bar) Constr. rmsd 3.18622e+02 -2.71429e+01 1.96988e-04 DD step 3070999 load imb.: force 47.4% Step Time Lambda 3071000 61420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84509e+03 1.02118e+04 4.36259e+01 6.53679e+00 -8.71879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73344e+04 -1.76442e+04 -1.17059e+05 3.10828e+04 -8.59767e+04 Temperature Pressure (bar) Constr. rmsd 3.19233e+02 5.92298e+01 1.94613e-04 DD step 3071999 load imb.: force 41.6% Step Time Lambda 3072000 61440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11765e+03 1.02471e+04 2.66092e+01 1.11393e+01 -8.68031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75429e+04 -1.79028e+04 -1.16846e+05 3.11958e+04 -8.56505e+04 Temperature Pressure (bar) Constr. rmsd 3.20394e+02 7.23199e+01 1.96204e-04 DD step 3072999 load imb.: force 44.0% Step Time Lambda 3073000 61460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97518e+03 1.02068e+04 5.45654e+01 4.59741e+00 -8.73374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72346e+04 -1.79122e+04 -1.17243e+05 3.10881e+04 -8.61550e+04 Temperature Pressure (bar) Constr. rmsd 3.19288e+02 -4.07984e+01 1.98061e-04 DD step 3073999 load imb.: force 49.9% Step Time Lambda 3074000 61480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15045e+03 1.01449e+04 2.95135e+01 2.94285e+00 -8.77836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72560e+04 -1.78764e+04 -1.17588e+05 3.09620e+04 -8.66262e+04 Temperature Pressure (bar) Constr. rmsd 3.17992e+02 4.97043e+00 1.98102e-04 DD step 3074999 load imb.: force 45.9% Step Time Lambda 3075000 61500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29196e+03 1.03687e+04 3.24323e+01 2.47047e+00 -8.77423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78401e+04 -1.80719e+04 -1.17959e+05 3.13083e+04 -8.66504e+04 Temperature Pressure (bar) Constr. rmsd 3.21549e+02 9.66231e+01 1.92188e-04 DD step 3075999 load imb.: force 46.4% Step Time Lambda 3076000 61520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31392e+03 1.03611e+04 2.95183e+01 6.08644e+00 -8.75709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82017e+04 -1.81174e+04 -1.18179e+05 3.12872e+04 -8.68922e+04 Temperature Pressure (bar) Constr. rmsd 3.21332e+02 -8.34707e+00 1.95762e-04 DD step 3076999 load imb.: force 45.5% Step Time Lambda 3077000 61540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30897e+03 1.01698e+04 3.71250e+01 3.00743e+00 -8.74458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75380e+04 -1.78826e+04 -1.17347e+05 3.10215e+04 -8.63260e+04 Temperature Pressure (bar) Constr. rmsd 3.18604e+02 -4.63878e+00 2.14991e-04 DD step 3077999 load imb.: force 43.9% Step Time Lambda 3078000 61560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20630e+03 1.02548e+04 4.35291e+01 5.15854e+00 -8.79488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72264e+04 -1.78492e+04 -1.17515e+05 3.12349e+04 -8.62797e+04 Temperature Pressure (bar) Constr. rmsd 3.20795e+02 -6.37769e+01 1.91383e-04 DD step 3078999 load imb.: force 44.4% Step Time Lambda 3079000 61580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17174e+03 1.03586e+04 3.47928e+01 3.88703e+00 -8.78491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73310e+04 -1.77145e+04 -1.17326e+05 3.11538e+04 -8.61717e+04 Temperature Pressure (bar) Constr. rmsd 3.19963e+02 -5.30052e+01 1.92285e-04 DD step 3079999 load imb.: force 44.2% Step Time Lambda 3080000 61600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06260e+03 1.02198e+04 5.76027e+01 6.14470e+00 -8.68522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70523e+04 -1.76877e+04 -1.16246e+05 3.12664e+04 -8.49796e+04 Temperature Pressure (bar) Constr. rmsd 3.21118e+02 3.34812e+01 1.96220e-04 DD step 3080999 load imb.: force 41.4% Step Time Lambda 3081000 61620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00523e+03 1.02845e+04 2.64429e+01 4.97026e+00 -8.76330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78852e+04 -1.77555e+04 -1.17953e+05 3.11716e+04 -8.67810e+04 Temperature Pressure (bar) Constr. rmsd 3.20145e+02 2.46101e+00 1.86893e-04 DD step 3081999 load imb.: force 43.7% Step Time Lambda 3082000 61640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02798e+03 1.02844e+04 3.53755e+01 5.42993e+00 -8.74984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72431e+04 -1.77243e+04 -1.17113e+05 3.13602e+04 -8.57524e+04 Temperature Pressure (bar) Constr. rmsd 3.22083e+02 -9.39032e+00 1.93953e-04 DD step 3082999 load imb.: force 45.1% Step Time Lambda 3083000 61660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15452e+03 1.03574e+04 3.60755e+01 2.37920e+00 -8.79137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78005e+04 -1.76842e+04 -1.17848e+05 3.10501e+04 -8.67980e+04 Temperature Pressure (bar) Constr. rmsd 3.18897e+02 -6.41987e+01 1.95779e-04 DD step 3083999 load imb.: force 48.4% Step Time Lambda 3084000 61680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92213e+03 1.03697e+04 3.72072e+01 5.68070e+00 -8.78834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75455e+04 -1.77688e+04 -1.17863e+05 3.07116e+04 -8.71513e+04 Temperature Pressure (bar) Constr. rmsd 3.15421e+02 -5.19425e+01 1.88922e-04 DD step 3084999 load imb.: force 47.9% Step Time Lambda 3085000 61700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16473e+03 1.04401e+04 3.44259e+01 7.55079e+00 -8.74129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76660e+04 -1.79657e+04 -1.17398e+05 3.12743e+04 -8.61233e+04 Temperature Pressure (bar) Constr. rmsd 3.21200e+02 3.96076e+01 2.05524e-04 DD step 3085999 load imb.: force 43.1% Step Time Lambda 3086000 61720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25680e+03 1.04726e+04 2.73126e+01 2.88895e+00 -8.76735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77183e+04 -1.78040e+04 -1.17436e+05 3.11518e+04 -8.62844e+04 Temperature Pressure (bar) Constr. rmsd 3.19942e+02 3.97957e+01 1.95102e-04 DD step 3086999 load imb.: force 47.6% Step Time Lambda 3087000 61740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25195e+03 1.03203e+04 3.91543e+01 1.15211e+01 -8.80975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76210e+04 -1.80043e+04 -1.18100e+05 3.14020e+04 -8.66979e+04 Temperature Pressure (bar) Constr. rmsd 3.22512e+02 3.55279e+01 1.86705e-04 DD step 3087999 load imb.: force 45.0% Step Time Lambda 3088000 61760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10263e+03 1.02648e+04 2.53073e+01 2.11174e+00 -8.68494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74190e+04 -1.79673e+04 -1.16841e+05 3.11181e+04 -8.57227e+04 Temperature Pressure (bar) Constr. rmsd 3.19596e+02 -7.20535e+01 2.08751e-04 DD step 3088999 load imb.: force 49.2% Step Time Lambda 3089000 61780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83321e+03 1.04560e+04 2.65702e+01 3.06379e+00 -8.78348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76982e+04 -1.77491e+04 -1.17963e+05 3.15715e+04 -8.63919e+04 Temperature Pressure (bar) Constr. rmsd 3.24252e+02 6.25114e+01 2.08669e-04 DD step 3089999 load imb.: force 46.6% Step Time Lambda 3090000 61800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21659e+03 1.03485e+04 5.03251e+01 1.07361e+01 -8.73607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77974e+04 -1.78128e+04 -1.17345e+05 3.10559e+04 -8.62889e+04 Temperature Pressure (bar) Constr. rmsd 3.18957e+02 5.26570e+01 1.95035e-04 DD step 3090999 load imb.: force 48.3% Step Time Lambda 3091000 61820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35650e+03 1.04294e+04 5.08507e+01 3.12196e+00 -8.76771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.84028e+04 -1.80714e+04 -1.18311e+05 3.11858e+04 -8.71257e+04 Temperature Pressure (bar) Constr. rmsd 3.20291e+02 3.79717e+01 2.00347e-04 DD step 3091999 load imb.: force 45.4% Step Time Lambda 3092000 61840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23800e+03 1.01510e+04 4.07027e+01 1.95773e+00 -8.78476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70067e+04 -1.78534e+04 -1.17276e+05 3.08404e+04 -8.64356e+04 Temperature Pressure (bar) Constr. rmsd 3.16743e+02 -4.13077e+01 1.84372e-04 DD step 3092999 load imb.: force 42.4% Step Time Lambda 3093000 61860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10189e+03 1.01227e+04 4.96556e+01 4.08237e+00 -8.74842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73445e+04 -1.78597e+04 -1.17410e+05 3.12132e+04 -8.61969e+04 Temperature Pressure (bar) Constr. rmsd 3.20572e+02 -1.91570e+01 1.96739e-04 DD step 3093999 load imb.: force 41.9% Step Time Lambda 3094000 61880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19824e+03 1.03463e+04 4.04561e+01 6.29957e+00 -8.67816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72797e+04 -1.78161e+04 -1.16286e+05 3.14302e+04 -8.48559e+04 Temperature Pressure (bar) Constr. rmsd 3.22801e+02 6.51166e+01 1.88855e-04 DD step 3094999 load imb.: force 46.4% Step Time Lambda 3095000 61900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12952e+03 1.04924e+04 3.19164e+01 1.21354e+00 -8.75485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78848e+04 -1.76306e+04 -1.17409e+05 3.09600e+04 -8.64489e+04 Temperature Pressure (bar) Constr. rmsd 3.17971e+02 -1.38273e+01 1.85894e-04 DD step 3095999 load imb.: force 43.9% Step Time Lambda 3096000 61920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14747e+03 1.02780e+04 3.48650e+01 8.04208e+00 -8.77440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76139e+04 -1.76794e+04 -1.17569e+05 3.11288e+04 -8.64401e+04 Temperature Pressure (bar) Constr. rmsd 3.19705e+02 -1.14865e+01 1.92667e-04 DD step 3096999 load imb.: force 47.6% Step Time Lambda 3097000 61940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99173e+03 1.02620e+04 3.28370e+01 1.16973e+00 -8.73941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78478e+04 -1.78109e+04 -1.17765e+05 3.15280e+04 -8.62370e+04 Temperature Pressure (bar) Constr. rmsd 3.23806e+02 -1.69261e+01 2.10293e-04 DD step 3097999 load imb.: force 45.3% Step Time Lambda 3098000 61960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97267e+03 1.01423e+04 2.98675e+01 4.72682e+00 -8.79580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75634e+04 -1.77622e+04 -1.18134e+05 3.12354e+04 -8.68987e+04 Temperature Pressure (bar) Constr. rmsd 3.20801e+02 1.34435e+01 1.89673e-04 DD step 3098999 load imb.: force 43.7% Step Time Lambda 3099000 61980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36566e+03 1.04160e+04 7.07260e+01 5.69389e+00 -8.75399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75774e+04 -1.79718e+04 -1.17231e+05 3.12465e+04 -8.59845e+04 Temperature Pressure (bar) Constr. rmsd 3.20914e+02 -4.87682e+01 2.00678e-04 DD step 3099999 load imb.: force 45.3% Step Time Lambda 3100000 62000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11980e+03 1.02771e+04 4.27610e+01 1.18851e+01 -8.78393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72132e+04 -1.77183e+04 -1.17319e+05 3.12179e+04 -8.61013e+04 Temperature Pressure (bar) Constr. rmsd 3.20621e+02 -6.53922e+01 1.97713e-04 DD step 3100999 load imb.: force 44.8% Step Time Lambda 3101000 62020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18153e+03 1.02551e+04 3.67282e+01 6.45831e+00 -8.80459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75746e+04 -1.77992e+04 -1.17940e+05 3.14076e+04 -8.65323e+04 Temperature Pressure (bar) Constr. rmsd 3.22569e+02 2.01451e+01 2.09173e-04 DD step 3101999 load imb.: force 44.8% Step Time Lambda 3102000 62040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18985e+03 1.03300e+04 2.95566e+01 4.17502e+00 -8.72654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81984e+04 -1.80503e+04 -1.17961e+05 3.14623e+04 -8.64983e+04 Temperature Pressure (bar) Constr. rmsd 3.23130e+02 7.53048e+01 1.98731e-04 DD step 3102999 load imb.: force 46.5% Step Time Lambda 3103000 62060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19577e+03 1.02682e+04 2.95509e+01 4.60092e+00 -8.72886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74977e+04 -1.78650e+04 -1.17153e+05 3.09901e+04 -8.61631e+04 Temperature Pressure (bar) Constr. rmsd 3.18281e+02 -7.04301e+01 1.86868e-04 DD step 3103999 load imb.: force 49.2% Step Time Lambda 3104000 62080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23034e+03 1.02513e+04 3.18645e+01 4.16814e+00 -8.76800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69664e+04 -1.77484e+04 -1.16877e+05 3.14285e+04 -8.54487e+04 Temperature Pressure (bar) Constr. rmsd 3.22783e+02 7.55031e+00 1.86362e-04 DD step 3104999 load imb.: force 46.0% Step Time Lambda 3105000 62100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25471e+03 1.04796e+04 3.27159e+01 5.04193e+00 -8.79638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77962e+04 -1.81176e+04 -1.18106e+05 3.17142e+04 -8.63913e+04 Temperature Pressure (bar) Constr. rmsd 3.25718e+02 2.78588e+01 2.29200e-04 DD step 3105999 load imb.: force 44.6% Step Time Lambda 3106000 62120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24261e+03 1.02255e+04 3.62524e+01 6.43613e+00 -8.77472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74708e+04 -1.79902e+04 -1.17697e+05 3.12274e+04 -8.64700e+04 Temperature Pressure (bar) Constr. rmsd 3.20719e+02 -1.81481e+01 2.10405e-04 DD step 3106999 load imb.: force 42.6% Step Time Lambda 3107000 62140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94693e+03 1.03982e+04 3.21419e+01 2.32821e+00 -8.73454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68626e+04 -1.76353e+04 -1.16464e+05 3.14074e+04 -8.50564e+04 Temperature Pressure (bar) Constr. rmsd 3.22567e+02 -1.14474e+02 1.99907e-04 DD step 3107999 load imb.: force 49.7% Step Time Lambda 3108000 62160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97960e+03 1.03876e+04 4.28179e+01 8.76505e+00 -8.68084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73424e+04 -1.77668e+04 -1.16499e+05 3.12295e+04 -8.52694e+04 Temperature Pressure (bar) Constr. rmsd 3.20739e+02 3.99757e+01 1.88770e-04 DD step 3108999 load imb.: force 42.0% Step Time Lambda 3109000 62180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88093e+03 1.04717e+04 3.33327e+01 8.94895e+00 -8.70486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75689e+04 -1.77694e+04 -1.16992e+05 3.15223e+04 -8.54697e+04 Temperature Pressure (bar) Constr. rmsd 3.23747e+02 -2.69531e+01 1.95101e-04 DD step 3109999 load imb.: force 43.7% Step Time Lambda 3110000 62200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97407e+03 1.03261e+04 4.29939e+01 2.22869e+00 -8.73677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70359e+04 -1.77177e+04 -1.16776e+05 3.12428e+04 -8.55332e+04 Temperature Pressure (bar) Constr. rmsd 3.20876e+02 -4.57129e+01 1.94443e-04 DD step 3110999 load imb.: force 47.8% Step Time Lambda 3111000 62220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26101e+03 1.02572e+04 4.54850e+01 1.87765e+00 -8.72518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77044e+04 -1.77700e+04 -1.17161e+05 3.12560e+04 -8.59046e+04 Temperature Pressure (bar) Constr. rmsd 3.21012e+02 -3.94930e+01 1.93881e-04 DD step 3111999 load imb.: force 48.4% Step Time Lambda 3112000 62240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23899e+03 1.04465e+04 6.67197e+01 2.05874e+00 -8.72482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77907e+04 -1.79993e+04 -1.17284e+05 3.17485e+04 -8.55355e+04 Temperature Pressure (bar) Constr. rmsd 3.26070e+02 5.33367e+01 2.20889e-04 DD step 3112999 load imb.: force 44.9% Step Time Lambda 3113000 62260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09052e+03 1.03196e+04 3.24801e+01 1.28383e+01 -8.78416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74882e+04 -1.77849e+04 -1.17659e+05 3.11157e+04 -8.65434e+04 Temperature Pressure (bar) Constr. rmsd 3.19571e+02 -2.66076e+01 1.93989e-04 DD step 3113999 load imb.: force 45.9% Step Time Lambda 3114000 62280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14413e+03 1.01894e+04 3.06643e+01 1.11073e+00 -8.76942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72770e+04 -1.78363e+04 -1.17442e+05 3.14541e+04 -8.59881e+04 Temperature Pressure (bar) Constr. rmsd 3.23047e+02 -6.44025e+00 1.93708e-04 DD step 3114999 load imb.: force 46.4% Step Time Lambda 3115000 62300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03763e+03 1.04388e+04 4.58087e+01 4.49568e+00 -8.73090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77432e+04 -1.79246e+04 -1.17450e+05 3.16012e+04 -8.58488e+04 Temperature Pressure (bar) Constr. rmsd 3.24558e+02 9.30854e+01 1.91957e-04 DD step 3115999 load imb.: force 49.0% Step Time Lambda 3116000 62320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05538e+03 1.01827e+04 4.78993e+01 1.72365e+00 -8.76371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73177e+04 -1.78628e+04 -1.17530e+05 3.11100e+04 -8.64198e+04 Temperature Pressure (bar) Constr. rmsd 3.19512e+02 -8.28357e+01 1.97036e-04 Writing checkpoint, step 3116945 at Tue Dec 2 16:22:06 2014 DD step 3116999 load imb.: force 43.8% Step Time Lambda 3117000 62340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10140e+03 1.03640e+04 3.23439e+01 4.98701e+00 -8.77909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74227e+04 -1.78553e+04 -1.17566e+05 3.14720e+04 -8.60942e+04 Temperature Pressure (bar) Constr. rmsd 3.23230e+02 4.54647e+01 2.17151e-04 DD step 3117999 load imb.: force 44.3% Step Time Lambda 3118000 62360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00086e+03 1.03258e+04 5.72378e+01 4.95619e+00 -8.75184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71897e+04 -1.77926e+04 -1.17112e+05 3.10804e+04 -8.60313e+04 Temperature Pressure (bar) Constr. rmsd 3.19209e+02 -1.09921e+01 1.97353e-04 DD step 3118999 load imb.: force 47.8% Step Time Lambda 3119000 62380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15860e+03 1.05143e+04 3.17648e+01 4.68130e+00 -8.71318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78741e+04 -1.79135e+04 -1.17210e+05 3.10482e+04 -8.61619e+04 Temperature Pressure (bar) Constr. rmsd 3.18878e+02 7.14493e+00 1.84989e-04 DD step 3119999 load imb.: force 40.2% Step Time Lambda 3120000 62400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26338e+03 1.04220e+04 3.52388e+01 2.56223e+00 -8.80835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71515e+04 -1.77300e+04 -1.17242e+05 3.13299e+04 -8.59120e+04 Temperature Pressure (bar) Constr. rmsd 3.21771e+02 -5.91138e+01 2.10367e-04 DD step 3120999 load imb.: force 48.3% Step Time Lambda 3121000 62420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92032e+03 1.03510e+04 3.60801e+01 1.00379e+00 -8.76913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75970e+04 -1.77756e+04 -1.17755e+05 3.14839e+04 -8.62716e+04 Temperature Pressure (bar) Constr. rmsd 3.23352e+02 -3.62288e-01 2.10025e-04 DD step 3121999 load imb.: force 45.4% Step Time Lambda 3122000 62440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17327e+03 1.04062e+04 5.28188e+01 8.05837e+00 -8.76125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81574e+04 -1.79682e+04 -1.18098e+05 3.13767e+04 -8.67210e+04 Temperature Pressure (bar) Constr. rmsd 3.22252e+02 1.67647e+01 1.96541e-04 DD step 3122999 load imb.: force 43.9% Step Time Lambda 3123000 62460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46162e+03 1.04751e+04 4.06975e+01 4.06337e+00 -8.72475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76557e+04 -1.79275e+04 -1.16849e+05 3.08035e+04 -8.60459e+04 Temperature Pressure (bar) Constr. rmsd 3.16364e+02 -9.43004e+00 1.84455e-04 DD step 3123999 load imb.: force 45.4% Step Time Lambda 3124000 62480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44598e+03 1.04954e+04 5.08657e+01 1.63420e+00 -8.72836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78806e+04 -1.81513e+04 -1.17322e+05 3.14807e+04 -8.58410e+04 Temperature Pressure (bar) Constr. rmsd 3.23319e+02 5.13947e+01 1.95472e-04 DD step 3124999 load imb.: force 43.6% Step Time Lambda 3125000 62500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01714e+03 1.03211e+04 3.81099e+01 3.23822e+00 -8.76069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75815e+04 -1.79252e+04 -1.17734e+05 3.10239e+04 -8.67101e+04 Temperature Pressure (bar) Constr. rmsd 3.18628e+02 1.96336e+01 1.98261e-04 DD step 3125999 load imb.: force 44.7% Step Time Lambda 3126000 62520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26393e+03 1.03498e+04 1.94748e+01 5.35583e+00 -8.76814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77450e+04 -1.78812e+04 -1.17669e+05 3.10867e+04 -8.65822e+04 Temperature Pressure (bar) Constr. rmsd 3.19273e+02 1.10215e+02 1.85240e-04 DD step 3126999 load imb.: force 44.3% Step Time Lambda 3127000 62540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20971e+03 1.03717e+04 4.86384e+01 3.72279e+00 -8.77132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72194e+04 -1.77604e+04 -1.17059e+05 3.12429e+04 -8.58162e+04 Temperature Pressure (bar) Constr. rmsd 3.20878e+02 4.00881e+01 2.02193e-04 DD step 3127999 load imb.: force 42.3% Step Time Lambda 3128000 62560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83318e+03 1.04059e+04 2.66092e+01 4.47015e+00 -8.75197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73395e+04 -1.77528e+04 -1.17342e+05 3.11147e+04 -8.62272e+04 Temperature Pressure (bar) Constr. rmsd 3.19560e+02 -6.17083e-02 2.04148e-04 DD step 3128999 load imb.: force 45.5% Step Time Lambda 3129000 62580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.74839e+03 1.01954e+04 5.03181e+01 2.05246e+00 -8.78991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70969e+04 -1.76821e+04 -1.17682e+05 3.12814e+04 -8.64006e+04 Temperature Pressure (bar) Constr. rmsd 3.21272e+02 6.71282e+01 2.00226e-04 DD step 3129999 load imb.: force 44.6% Step Time Lambda 3130000 62600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10131e+03 1.03276e+04 3.49170e+01 6.69868e+00 -8.74465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73133e+04 -1.77866e+04 -1.17076e+05 3.10416e+04 -8.60342e+04 Temperature Pressure (bar) Constr. rmsd 3.18810e+02 6.30077e+01 1.99394e-04 DD step 3130999 load imb.: force 46.7% Step Time Lambda 3131000 62620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37551e+03 1.00625e+04 3.25473e+01 3.16033e+00 -8.68685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71220e+04 -1.78338e+04 -1.16351e+05 3.14879e+04 -8.48627e+04 Temperature Pressure (bar) Constr. rmsd 3.23394e+02 3.60009e+01 2.01457e-04 DD step 3131999 load imb.: force 47.0% Step Time Lambda 3132000 62640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04627e+03 1.01960e+04 4.35199e+01 4.96798e+00 -8.74241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68042e+04 -1.77486e+04 -1.16686e+05 3.14751e+04 -8.52109e+04 Temperature Pressure (bar) Constr. rmsd 3.23262e+02 -2.99334e+01 1.93794e-04 DD step 3132999 load imb.: force 44.2% Step Time Lambda 3133000 62660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25865e+03 1.04123e+04 3.06627e+01 7.21056e+00 -8.79039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74395e+04 -1.79177e+04 -1.17552e+05 3.10032e+04 -8.65491e+04 Temperature Pressure (bar) Constr. rmsd 3.18415e+02 -1.67485e+01 1.99651e-04 DD step 3133999 load imb.: force 44.7% Step Time Lambda 3134000 62680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10431e+03 1.02261e+04 3.79465e+01 8.38696e+00 -8.80526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71893e+04 -1.77770e+04 -1.17642e+05 3.14837e+04 -8.61586e+04 Temperature Pressure (bar) Constr. rmsd 3.23351e+02 8.46197e+01 2.12220e-04 DD step 3134999 load imb.: force 47.2% Step Time Lambda 3135000 62700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84408e+03 1.05210e+04 4.76359e+01 1.29356e+01 -8.72778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78309e+04 -1.77888e+04 -1.17472e+05 3.07407e+04 -8.67311e+04 Temperature Pressure (bar) Constr. rmsd 3.15720e+02 -1.79807e+01 1.85785e-04 DD step 3135999 load imb.: force 44.5% Step Time Lambda 3136000 62720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05568e+03 1.03560e+04 4.27810e+01 5.23075e+00 -8.78570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67241e+04 -1.77086e+04 -1.16830e+05 3.12306e+04 -8.55994e+04 Temperature Pressure (bar) Constr. rmsd 3.20751e+02 -6.20357e+01 1.95592e-04 DD step 3136999 load imb.: force 44.2% Step Time Lambda 3137000 62740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99578e+03 1.04703e+04 5.40101e+01 1.20507e+00 -8.79307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71242e+04 -1.78035e+04 -1.17337e+05 3.13899e+04 -8.59472e+04 Temperature Pressure (bar) Constr. rmsd 3.22387e+02 -6.89679e+01 1.82324e-04 DD step 3137999 load imb.: force 44.6% Step Time Lambda 3138000 62760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06194e+03 1.04438e+04 4.00130e+01 3.23998e+00 -8.75453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72541e+04 -1.78078e+04 -1.17058e+05 3.11850e+04 -8.58732e+04 Temperature Pressure (bar) Constr. rmsd 3.20283e+02 2.00184e+01 1.95519e-04 DD step 3138999 load imb.: force 47.1% Step Time Lambda 3139000 62780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24197e+03 1.04772e+04 5.29183e+01 1.05042e+01 -8.74487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78145e+04 -1.78473e+04 -1.17328e+05 3.13195e+04 -8.60083e+04 Temperature Pressure (bar) Constr. rmsd 3.21664e+02 4.89356e+01 1.99697e-04 DD step 3139999 load imb.: force 44.0% Step Time Lambda 3140000 62800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10689e+03 1.03325e+04 3.48644e+01 4.85108e+00 -8.73416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72161e+04 -1.78816e+04 -1.16960e+05 3.05994e+04 -8.63607e+04 Temperature Pressure (bar) Constr. rmsd 3.14269e+02 -2.90993e+01 2.08042e-04 DD step 3140999 load imb.: force 46.1% Step Time Lambda 3141000 62820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41441e+03 1.02649e+04 2.69460e+01 1.16563e+01 -8.68114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77485e+04 -1.78938e+04 -1.16736e+05 3.08929e+04 -8.58429e+04 Temperature Pressure (bar) Constr. rmsd 3.17283e+02 2.31521e+01 1.95004e-04 DD step 3141999 load imb.: force 45.6% Step Time Lambda 3142000 62840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04553e+03 1.04828e+04 2.09384e+01 2.02708e+00 -8.72912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79787e+04 -1.79296e+04 -1.17648e+05 3.16028e+04 -8.60453e+04 Temperature Pressure (bar) Constr. rmsd 3.24574e+02 3.04569e+01 2.04944e-04 DD step 3142999 load imb.: force 42.5% Step Time Lambda 3143000 62860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17386e+03 1.03047e+04 3.75519e+01 2.75602e+00 -8.75131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77079e+04 -1.78531e+04 -1.17555e+05 3.08898e+04 -8.66655e+04 Temperature Pressure (bar) Constr. rmsd 3.17251e+02 -3.52765e+01 1.88521e-04 DD step 3143999 load imb.: force 46.3% Step Time Lambda 3144000 62880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24414e+03 1.01068e+04 5.31178e+01 5.65900e+00 -8.75547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70699e+04 -1.77329e+04 -1.16948e+05 3.09829e+04 -8.59650e+04 Temperature Pressure (bar) Constr. rmsd 3.18207e+02 -3.33341e+01 1.89326e-04 DD step 3144999 load imb.: force 43.8% Step Time Lambda 3145000 62900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25826e+03 1.04046e+04 3.13193e+01 3.51207e+00 -8.79433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77814e+04 -1.77712e+04 -1.17798e+05 3.18191e+04 -8.59792e+04 Temperature Pressure (bar) Constr. rmsd 3.26795e+02 2.19591e+01 2.02083e-04 DD step 3145999 load imb.: force 47.3% Step Time Lambda 3146000 62920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02559e+03 1.04355e+04 3.76124e+01 6.59031e+00 -8.75390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80792e+04 -1.78247e+04 -1.17938e+05 3.12543e+04 -8.66834e+04 Temperature Pressure (bar) Constr. rmsd 3.20994e+02 -3.23302e+01 1.98109e-04 DD step 3146999 load imb.: force 45.0% Step Time Lambda 3147000 62940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17429e+03 1.03244e+04 2.83704e+01 8.62757e+00 -8.74458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75580e+04 -1.78146e+04 -1.17283e+05 3.11376e+04 -8.61451e+04 Temperature Pressure (bar) Constr. rmsd 3.19796e+02 3.69335e+01 1.85197e-04 DD step 3147999 load imb.: force 50.7% Step Time Lambda 3148000 62960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24976e+03 1.02762e+04 3.98983e+01 1.06526e+01 -8.72035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77344e+04 -1.79064e+04 -1.17268e+05 3.09647e+04 -8.63032e+04 Temperature Pressure (bar) Constr. rmsd 3.18020e+02 3.23122e-01 1.87131e-04 DD step 3148999 load imb.: force 49.8% Step Time Lambda 3149000 62980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14302e+03 1.03884e+04 3.57998e+01 7.19201e+00 -8.73367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74591e+04 -1.78571e+04 -1.17079e+05 3.11336e+04 -8.59450e+04 Temperature Pressure (bar) Constr. rmsd 3.19755e+02 7.59355e+01 1.84117e-04 DD step 3149999 load imb.: force 40.9% Step Time Lambda 3150000 63000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85487e+03 1.03072e+04 3.83125e+01 4.54955e+00 -8.71135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71203e+04 -1.76931e+04 -1.16722e+05 3.16070e+04 -8.51151e+04 Temperature Pressure (bar) Constr. rmsd 3.24616e+02 4.33520e+01 1.86375e-04 DD step 3150999 load imb.: force 47.7% Step Time Lambda 3151000 63020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31945e+03 1.04836e+04 3.49289e+01 6.00289e+00 -8.70801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75322e+04 -1.79254e+04 -1.16694e+05 3.11016e+04 -8.55920e+04 Temperature Pressure (bar) Constr. rmsd 3.19427e+02 3.43448e+01 2.18914e-04 DD step 3151999 load imb.: force 45.5% Step Time Lambda 3152000 63040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01227e+03 1.01908e+04 2.49129e+01 5.00278e+00 -8.68438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78758e+04 -1.78061e+04 -1.17293e+05 3.15377e+04 -8.57549e+04 Temperature Pressure (bar) Constr. rmsd 3.23906e+02 7.80600e+01 1.97349e-04 DD step 3152999 load imb.: force 46.4% Step Time Lambda 3153000 63060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93986e+03 1.02617e+04 3.02206e+01 8.37942e+00 -8.71318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75199e+04 -1.78825e+04 -1.17294e+05 3.13667e+04 -8.59273e+04 Temperature Pressure (bar) Constr. rmsd 3.22149e+02 -3.40130e+01 1.86953e-04 DD step 3153999 load imb.: force 47.6% Step Time Lambda 3154000 63080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04899e+03 1.02607e+04 3.59284e+01 6.74839e+00 -8.74131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77408e+04 -1.78798e+04 -1.17681e+05 3.08341e+04 -8.68473e+04 Temperature Pressure (bar) Constr. rmsd 3.16678e+02 -5.34962e-01 2.00621e-04 DD step 3154999 load imb.: force 50.5% Step Time Lambda 3155000 63100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05111e+03 1.02568e+04 5.01283e+01 6.31885e+00 -8.80332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71045e+04 -1.79405e+04 -1.17714e+05 3.10152e+04 -8.66986e+04 Temperature Pressure (bar) Constr. rmsd 3.18539e+02 -4.01522e+01 1.84424e-04 DD step 3155999 load imb.: force 44.2% Step Time Lambda 3156000 63120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06467e+03 1.05000e+04 6.40062e+01 2.70817e+00 -8.73632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75145e+04 -1.78254e+04 -1.17072e+05 3.08389e+04 -8.62328e+04 Temperature Pressure (bar) Constr. rmsd 3.16728e+02 3.04888e+01 1.90631e-04 DD step 3156999 load imb.: force 50.0% Step Time Lambda 3157000 63140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41160e+03 1.04321e+04 3.20862e+01 4.57395e+00 -8.73725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76986e+04 -1.78800e+04 -1.17071e+05 3.06164e+04 -8.64544e+04 Temperature Pressure (bar) Constr. rmsd 3.14443e+02 -2.21564e+01 1.79013e-04 DD step 3157999 load imb.: force 47.2% Step Time Lambda 3158000 63160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15955e+03 1.04529e+04 4.81707e+01 9.00116e+00 -8.74351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79051e+04 -1.80834e+04 -1.17754e+05 3.10141e+04 -8.67399e+04 Temperature Pressure (bar) Constr. rmsd 3.18528e+02 5.99778e+00 1.88581e-04 DD step 3158999 load imb.: force 48.5% Step Time Lambda 3159000 63180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04787e+03 1.02685e+04 4.48613e+01 1.15278e+01 -8.77362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71922e+04 -1.78578e+04 -1.17413e+05 3.18519e+04 -8.55616e+04 Temperature Pressure (bar) Constr. rmsd 3.27132e+02 -1.86690e+01 2.03846e-04 DD step 3159999 load imb.: force 42.1% Step Time Lambda 3160000 63200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05261e+03 1.01477e+04 4.98890e+01 7.69653e+00 -8.75762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70673e+04 -1.77717e+04 -1.17157e+05 3.11225e+04 -8.60348e+04 Temperature Pressure (bar) Constr. rmsd 3.19641e+02 -9.64921e+00 1.99974e-04 DD step 3160999 load imb.: force 46.4% Step Time Lambda 3161000 63220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05608e+03 1.05414e+04 4.14058e+01 2.96307e+00 -8.78949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78101e+04 -1.80761e+04 -1.18139e+05 3.11359e+04 -8.70034e+04 Temperature Pressure (bar) Constr. rmsd 3.19778e+02 1.25339e+01 1.90289e-04 DD step 3161999 load imb.: force 50.1% Step Time Lambda 3162000 63240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01243e+03 1.03030e+04 2.90131e+01 3.29647e+00 -8.69666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69066e+04 -1.77580e+04 -1.16283e+05 3.12768e+04 -8.50067e+04 Temperature Pressure (bar) Constr. rmsd 3.21226e+02 -4.09920e+01 2.02201e-04 DD step 3162999 load imb.: force 45.2% Step Time Lambda 3163000 63260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15960e+03 1.02781e+04 2.32015e+01 2.36446e+00 -8.79074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74725e+04 -1.80261e+04 -1.17943e+05 3.14706e+04 -8.64722e+04 Temperature Pressure (bar) Constr. rmsd 3.23216e+02 -5.81198e+01 1.99525e-04 DD step 3163999 load imb.: force 44.0% Step Time Lambda 3164000 63280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14002e+03 1.02977e+04 3.63705e+01 4.29970e+00 -8.75982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80081e+04 -1.78837e+04 -1.18012e+05 3.07321e+04 -8.72795e+04 Temperature Pressure (bar) Constr. rmsd 3.15631e+02 -1.01635e+01 1.99204e-04 DD step 3164999 load imb.: force 49.2% Step Time Lambda 3165000 63300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26679e+03 1.03976e+04 4.54287e+01 4.67028e+00 -8.72537e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78219e+04 -1.79603e+04 -1.17321e+05 3.13038e+04 -8.60175e+04 Temperature Pressure (bar) Constr. rmsd 3.21503e+02 5.46679e+01 2.01587e-04 DD step 3165999 load imb.: force 47.7% Step Time Lambda 3166000 63320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01467e+03 1.03000e+04 3.33478e+01 3.17302e+00 -8.76446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76722e+04 -1.80493e+04 -1.18015e+05 3.08038e+04 -8.72111e+04 Temperature Pressure (bar) Constr. rmsd 3.16368e+02 4.17162e+01 1.94906e-04 DD step 3166999 load imb.: force 43.0% Step Time Lambda 3167000 63340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26471e+03 1.04244e+04 6.82869e+01 3.24934e+00 -8.76914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75778e+04 -1.79288e+04 -1.17437e+05 3.15441e+04 -8.58934e+04 Temperature Pressure (bar) Constr. rmsd 3.23971e+02 5.55268e+01 2.00375e-04 DD step 3167999 load imb.: force 47.4% Step Time Lambda 3168000 63360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19154e+03 1.01555e+04 3.77223e+01 4.84464e+00 -8.73978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72445e+04 -1.77593e+04 -1.17012e+05 3.15986e+04 -8.54134e+04 Temperature Pressure (bar) Constr. rmsd 3.24531e+02 4.36168e+01 2.07915e-04 DD step 3168999 load imb.: force 47.1% Step Time Lambda 3169000 63380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98800e+03 1.03140e+04 2.87034e+01 3.71118e+00 -8.73264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74935e+04 -1.77366e+04 -1.17222e+05 3.11392e+04 -8.60829e+04 Temperature Pressure (bar) Constr. rmsd 3.19812e+02 -2.00906e+01 2.01864e-04 DD step 3169999 load imb.: force 48.2% Step Time Lambda 3170000 63400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14719e+03 1.05048e+04 1.68786e+01 2.63446e+00 -8.76158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75308e+04 -1.79334e+04 -1.17408e+05 3.10252e+04 -8.63832e+04 Temperature Pressure (bar) Constr. rmsd 3.18642e+02 4.39485e+01 1.97352e-04 DD step 3170999 load imb.: force 47.6% Step Time Lambda 3171000 63420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44628e+03 9.96921e+03 4.09459e+01 8.78462e+00 -8.78310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77976e+04 -1.78341e+04 -1.17997e+05 3.14637e+04 -8.65337e+04 Temperature Pressure (bar) Constr. rmsd 3.23145e+02 1.00414e+02 2.14139e-04 DD step 3171999 load imb.: force 46.8% Step Time Lambda 3172000 63440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15885e+03 1.04088e+04 3.94781e+01 6.63972e+00 -8.73278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74188e+04 -1.77833e+04 -1.16916e+05 3.12691e+04 -8.56470e+04 Temperature Pressure (bar) Constr. rmsd 3.21147e+02 6.17387e+01 1.98642e-04 DD step 3172999 load imb.: force 41.7% Step Time Lambda 3173000 63460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01903e+03 1.01480e+04 3.82064e+01 3.31461e+00 -8.68815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77607e+04 -1.76873e+04 -1.17121e+05 3.15777e+04 -8.55432e+04 Temperature Pressure (bar) Constr. rmsd 3.24316e+02 9.25847e+01 1.87296e-04 DD step 3173999 load imb.: force 41.5% Step Time Lambda 3174000 63480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94258e+03 1.03762e+04 2.91658e+01 1.73266e+00 -8.75627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73643e+04 -1.78631e+04 -1.17440e+05 3.11351e+04 -8.63053e+04 Temperature Pressure (bar) Constr. rmsd 3.19770e+02 8.79524e+01 2.02932e-04 DD step 3174999 load imb.: force 43.6% Step Time Lambda 3175000 63500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14899e+03 1.02413e+04 4.16235e+01 3.52953e+00 -8.82611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72841e+04 -1.77152e+04 -1.17825e+05 3.08656e+04 -8.69592e+04 Temperature Pressure (bar) Constr. rmsd 3.17003e+02 -8.09047e+01 1.88607e-04 DD step 3175999 load imb.: force 45.3% Step Time Lambda 3176000 63520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38655e+03 1.03284e+04 3.69418e+01 3.87551e+00 -8.75961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71887e+04 -1.78799e+04 -1.16909e+05 3.12725e+04 -8.56364e+04 Temperature Pressure (bar) Constr. rmsd 3.21182e+02 -1.39805e+02 1.91454e-04 DD step 3176999 load imb.: force 41.3% Step Time Lambda 3177000 63540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15444e+03 1.02118e+04 4.27822e+01 3.64999e+00 -8.76936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69420e+04 -1.77113e+04 -1.16934e+05 3.12567e+04 -8.56774e+04 Temperature Pressure (bar) Constr. rmsd 3.21020e+02 -8.88262e+01 1.89266e-04 DD step 3177999 load imb.: force 44.7% Step Time Lambda 3178000 63560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22437e+03 1.01321e+04 1.50974e+01 7.82079e+00 -8.74245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74662e+04 -1.78156e+04 -1.17327e+05 3.17728e+04 -8.55541e+04 Temperature Pressure (bar) Constr. rmsd 3.26320e+02 1.15012e+01 1.86251e-04 DD step 3178999 load imb.: force 44.0% Step Time Lambda 3179000 63580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92932e+03 1.01479e+04 2.95138e+01 9.71080e+00 -8.75964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68125e+04 -1.76625e+04 -1.16955e+05 3.10068e+04 -8.59481e+04 Temperature Pressure (bar) Constr. rmsd 3.18453e+02 -3.09199e+01 1.99167e-04 DD step 3179999 load imb.: force 42.5% Step Time Lambda 3180000 63600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17638e+03 1.03822e+04 1.60784e+01 6.16514e+00 -8.75317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76569e+04 -1.77804e+04 -1.17388e+05 3.12567e+04 -8.61315e+04 Temperature Pressure (bar) Constr. rmsd 3.21019e+02 -3.50537e+01 2.05114e-04 DD step 3180999 load imb.: force 45.0% Step Time Lambda 3181000 63620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26896e+03 1.03101e+04 3.28400e+01 3.67990e+00 -8.78088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74453e+04 -1.79117e+04 -1.17550e+05 3.13324e+04 -8.62179e+04 Temperature Pressure (bar) Constr. rmsd 3.21796e+02 -5.80786e+01 1.96476e-04 DD step 3181999 load imb.: force 43.7% Step Time Lambda 3182000 63640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24447e+03 1.05339e+04 3.30198e+01 3.49989e+00 -8.74683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71996e+04 -1.79109e+04 -1.16764e+05 3.13125e+04 -8.54515e+04 Temperature Pressure (bar) Constr. rmsd 3.21593e+02 -1.02536e+02 2.06703e-04 DD step 3182999 load imb.: force 43.5% Step Time Lambda 3183000 63660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10443e+03 1.02948e+04 3.36900e+01 2.57770e+00 -8.75228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68701e+04 -1.76797e+04 -1.16637e+05 3.10302e+04 -8.56069e+04 Temperature Pressure (bar) Constr. rmsd 3.18693e+02 3.64554e+01 1.84939e-04 DD step 3183999 load imb.: force 42.8% Step Time Lambda 3184000 63680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19850e+03 1.03171e+04 3.53963e+01 6.74560e+00 -8.77291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73386e+04 -1.79938e+04 -1.17504e+05 3.11296e+04 -8.63742e+04 Temperature Pressure (bar) Constr. rmsd 3.19714e+02 -3.76127e+00 1.89213e-04 DD step 3184999 load imb.: force 44.5% Step Time Lambda 3185000 63700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30841e+03 1.03740e+04 4.13546e+01 1.62654e+00 -8.73197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71523e+04 -1.79406e+04 -1.16687e+05 3.10818e+04 -8.56054e+04 Temperature Pressure (bar) Constr. rmsd 3.19223e+02 -7.00754e-01 1.94665e-04 DD step 3185999 load imb.: force 43.8% Step Time Lambda 3186000 63720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23211e+03 1.03313e+04 2.76791e+01 3.49826e+00 -8.77325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76021e+04 -1.78981e+04 -1.17638e+05 3.13306e+04 -8.63077e+04 Temperature Pressure (bar) Constr. rmsd 3.21778e+02 -5.19267e+01 1.98439e-04 DD step 3186999 load imb.: force 45.2% Step Time Lambda 3187000 63740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03180e+03 1.04156e+04 2.79128e+01 9.91399e+00 -8.75679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79341e+04 -1.80011e+04 -1.18018e+05 3.11246e+04 -8.68932e+04 Temperature Pressure (bar) Constr. rmsd 3.19663e+02 8.52038e+01 1.91017e-04 DD step 3187999 load imb.: force 43.2% Step Time Lambda 3188000 63760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14344e+03 1.04334e+04 3.03776e+01 6.04982e+00 -8.79824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71198e+04 -1.79142e+04 -1.17403e+05 3.13392e+04 -8.60640e+04 Temperature Pressure (bar) Constr. rmsd 3.21866e+02 -4.50969e+01 2.04432e-04 DD step 3188999 load imb.: force 43.8% Step Time Lambda 3189000 63780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91788e+03 1.03715e+04 2.91380e+01 2.34671e+00 -8.71430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75334e+04 -1.77442e+04 -1.17100e+05 3.17696e+04 -8.53302e+04 Temperature Pressure (bar) Constr. rmsd 3.26287e+02 -3.16157e+01 2.25298e-04 DD step 3189999 load imb.: force 44.6% Step Time Lambda 3190000 63800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17944e+03 1.04581e+04 2.09188e+01 3.59086e+00 -8.73766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73002e+04 -1.78306e+04 -1.16845e+05 3.16247e+04 -8.52206e+04 Temperature Pressure (bar) Constr. rmsd 3.24799e+02 -1.86863e+01 1.94787e-04 DD step 3190999 load imb.: force 41.5% Step Time Lambda 3191000 63820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04992e+03 1.02243e+04 2.08634e+01 1.03247e+01 -8.75787e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77605e+04 -1.78314e+04 -1.17865e+05 3.13567e+04 -8.65085e+04 Temperature Pressure (bar) Constr. rmsd 3.22046e+02 -7.70479e+01 2.03127e-04 DD step 3191999 load imb.: force 46.5% Step Time Lambda 3192000 63840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34380e+03 1.04165e+04 2.91962e+01 6.95307e+00 -8.74165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75484e+04 -1.79797e+04 -1.17148e+05 3.14181e+04 -8.57301e+04 Temperature Pressure (bar) Constr. rmsd 3.22676e+02 2.59338e+01 2.08572e-04 DD step 3192999 load imb.: force 46.8% Step Time Lambda 3193000 63860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18965e+03 1.02785e+04 3.03275e+01 2.73870e+00 -8.76061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70898e+04 -1.77788e+04 -1.16973e+05 3.10212e+04 -8.59522e+04 Temperature Pressure (bar) Constr. rmsd 3.18601e+02 1.70857e+01 2.04935e-04 DD step 3193999 load imb.: force 46.9% Step Time Lambda 3194000 63880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12302e+03 1.03427e+04 2.80049e+01 2.32771e+00 -8.72219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78753e+04 -1.79183e+04 -1.17519e+05 3.10825e+04 -8.64370e+04 Temperature Pressure (bar) Constr. rmsd 3.19230e+02 -4.12743e+01 1.99600e-04 DD step 3194999 load imb.: force 45.4% Step Time Lambda 3195000 63900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12085e+03 1.02553e+04 2.06650e+01 1.63972e+00 -8.74918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75782e+04 -1.77533e+04 -1.17425e+05 3.11387e+04 -8.62860e+04 Temperature Pressure (bar) Constr. rmsd 3.19808e+02 5.68862e+01 1.85816e-04 DD step 3195999 load imb.: force 44.2% Step Time Lambda 3196000 63920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84792e+03 1.01918e+04 5.29820e+01 2.65473e+00 -8.76961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77472e+04 -1.77675e+04 -1.18115e+05 3.10208e+04 -8.70946e+04 Temperature Pressure (bar) Constr. rmsd 3.18597e+02 3.70247e+01 1.98483e-04 DD step 3196999 load imb.: force 49.3% Step Time Lambda 3197000 63940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86720e+03 1.03465e+04 2.45450e+01 2.38822e+00 -8.75425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73741e+04 -1.77834e+04 -1.17459e+05 3.17206e+04 -8.57388e+04 Temperature Pressure (bar) Constr. rmsd 3.25784e+02 3.58324e+01 1.86826e-04 DD step 3197999 load imb.: force 42.6% Step Time Lambda 3198000 63960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04716e+03 1.01911e+04 3.72634e+01 5.69715e+00 -8.76816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69766e+04 -1.77107e+04 -1.17088e+05 3.12562e+04 -8.58315e+04 Temperature Pressure (bar) Constr. rmsd 3.21014e+02 -3.18592e+01 1.99916e-04 DD step 3198999 load imb.: force 44.0% Step Time Lambda 3199000 63980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11855e+03 1.05433e+04 3.29775e+01 4.81129e+00 -8.70909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82415e+04 -1.79189e+04 -1.17552e+05 3.14903e+04 -8.60613e+04 Temperature Pressure (bar) Constr. rmsd 3.23418e+02 5.71470e+01 2.13245e-04 DD step 3199999 load imb.: force 42.6% Step Time Lambda 3200000 64000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14820e+03 1.02013e+04 2.82634e+01 5.29037e+00 -8.77854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69790e+04 -1.77564e+04 -1.17138e+05 3.10770e+04 -8.60608e+04 Temperature Pressure (bar) Constr. rmsd 3.19174e+02 6.19924e+01 2.00947e-04 DD step 3200999 load imb.: force 44.1% Step Time Lambda 3201000 64020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15078e+03 1.05211e+04 2.62092e+01 2.16685e+00 -8.74079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76649e+04 -1.79163e+04 -1.17289e+05 3.13063e+04 -8.59825e+04 Temperature Pressure (bar) Constr. rmsd 3.21528e+02 1.44156e+01 2.10844e-04 DD step 3201999 load imb.: force 49.4% Step Time Lambda 3202000 64040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98353e+03 1.04465e+04 1.43051e+01 1.36708e+00 -8.73426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76204e+04 -1.77106e+04 -1.17228e+05 3.11192e+04 -8.61087e+04 Temperature Pressure (bar) Constr. rmsd 3.19606e+02 9.44063e+00 1.85450e-04 DD step 3202999 load imb.: force 46.9% Step Time Lambda 3203000 64060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23110e+03 1.04471e+04 3.13557e+01 4.27764e+00 -8.72980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82274e+04 -1.79317e+04 -1.17743e+05 3.14057e+04 -8.63376e+04 Temperature Pressure (bar) Constr. rmsd 3.22550e+02 3.43774e+01 1.89343e-04 DD step 3203999 load imb.: force 45.1% Step Time Lambda 3204000 64080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05282e+03 1.02776e+04 2.62428e+01 3.66132e+00 -8.74634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74847e+04 -1.76942e+04 -1.17282e+05 3.20052e+04 -8.52768e+04 Temperature Pressure (bar) Constr. rmsd 3.28707e+02 3.23913e+01 2.02981e-04 DD step 3204999 load imb.: force 48.7% Step Time Lambda 3205000 64100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27420e+03 1.02091e+04 3.67090e+01 4.51616e+00 -8.75649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74415e+04 -1.79263e+04 -1.17408e+05 3.09087e+04 -8.64994e+04 Temperature Pressure (bar) Constr. rmsd 3.17445e+02 6.80946e+01 1.80772e-04 DD step 3205999 load imb.: force 45.9% Step Time Lambda 3206000 64120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80257e+03 1.03783e+04 3.21919e+01 7.78650e+00 -8.71276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81223e+04 -1.77191e+04 -1.17748e+05 3.08491e+04 -8.68991e+04 Temperature Pressure (bar) Constr. rmsd 3.16833e+02 1.89785e+01 1.89954e-04 DD step 3206999 load imb.: force 45.4% Step Time Lambda 3207000 64140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12684e+03 1.04633e+04 2.18095e+01 6.94108e+00 -8.74709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76323e+04 -1.77998e+04 -1.17284e+05 3.07944e+04 -8.64897e+04 Temperature Pressure (bar) Constr. rmsd 3.16272e+02 -3.36163e+01 2.05837e-04 DD step 3207999 load imb.: force 42.6% Step Time Lambda 3208000 64160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31668e+03 1.02736e+04 2.81538e+01 2.88877e+00 -8.84589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73250e+04 -1.78180e+04 -1.17981e+05 3.12801e+04 -8.67004e+04 Temperature Pressure (bar) Constr. rmsd 3.21260e+02 -1.89722e+01 2.03235e-04 DD step 3208999 load imb.: force 48.8% Step Time Lambda 3209000 64180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09644e+03 1.03503e+04 4.66874e+01 8.97315e+00 -8.69594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75737e+04 -1.79139e+04 -1.16945e+05 3.08241e+04 -8.61205e+04 Temperature Pressure (bar) Constr. rmsd 3.16576e+02 -1.06345e+02 2.03522e-04 DD step 3209999 load imb.: force 41.7% Step Time Lambda 3210000 64200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05630e+03 1.02456e+04 4.02312e+01 8.89668e+00 -8.79661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77382e+04 -1.78353e+04 -1.18188e+05 3.17072e+04 -8.64813e+04 Temperature Pressure (bar) Constr. rmsd 3.25646e+02 6.75729e+01 2.01165e-04 DD step 3210999 load imb.: force 45.0% Step Time Lambda 3211000 64220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21751e+03 1.03111e+04 3.67457e+01 3.30775e+00 -8.77445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76746e+04 -1.78788e+04 -1.17729e+05 3.21486e+04 -8.55806e+04 Temperature Pressure (bar) Constr. rmsd 3.30179e+02 5.83109e+01 2.01917e-04 DD step 3211999 load imb.: force 46.1% Step Time Lambda 3212000 64240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82670e+03 1.04227e+04 4.48682e+01 3.92868e+00 -8.78354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75210e+04 -1.79080e+04 -1.17966e+05 3.16021e+04 -8.63641e+04 Temperature Pressure (bar) Constr. rmsd 3.24567e+02 -6.15367e-01 2.08490e-04 DD step 3212999 load imb.: force 42.3% Step Time Lambda 3213000 64260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11647e+03 1.03092e+04 3.88408e+01 5.57536e+00 -8.78017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75477e+04 -1.77897e+04 -1.17669e+05 3.11349e+04 -8.65340e+04 Temperature Pressure (bar) Constr. rmsd 3.19768e+02 2.84122e+01 2.01564e-04 DD step 3213999 load imb.: force 43.1% Step Time Lambda 3214000 64280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24185e+03 1.03777e+04 3.89326e+01 6.19535e+00 -8.70379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77753e+04 -1.80024e+04 -1.17151e+05 3.12576e+04 -8.58934e+04 Temperature Pressure (bar) Constr. rmsd 3.21028e+02 7.89957e+01 1.86884e-04 DD step 3214999 load imb.: force 44.7% Step Time Lambda 3215000 64300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91871e+03 1.03659e+04 2.06035e+01 4.57982e+00 -8.75374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73208e+04 -1.76947e+04 -1.17243e+05 3.11300e+04 -8.61131e+04 Temperature Pressure (bar) Constr. rmsd 3.19718e+02 1.03248e+01 1.97382e-04 DD step 3215999 load imb.: force 50.4% Step Time Lambda 3216000 64320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91063e+03 1.03001e+04 3.66668e+01 1.27714e+01 -8.72862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75454e+04 -1.77689e+04 -1.17340e+05 3.09467e+04 -8.63936e+04 Temperature Pressure (bar) Constr. rmsd 3.17835e+02 -5.03790e+01 1.86841e-04 DD step 3216999 load imb.: force 48.1% Step Time Lambda 3217000 64340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98870e+03 1.02034e+04 2.57899e+01 4.73356e+00 -8.72880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74335e+04 -1.77321e+04 -1.17231e+05 3.16516e+04 -8.55793e+04 Temperature Pressure (bar) Constr. rmsd 3.25075e+02 -3.19404e+01 2.17608e-04 DD step 3217999 load imb.: force 43.1% Step Time Lambda 3218000 64360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11382e+03 1.00799e+04 2.49117e+01 3.71456e+00 -8.72798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74448e+04 -1.77374e+04 -1.17240e+05 3.11977e+04 -8.60419e+04 Temperature Pressure (bar) Constr. rmsd 3.20413e+02 9.05723e+01 2.01804e-04 DD step 3218999 load imb.: force 43.6% Step Time Lambda 3219000 64380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83995e+03 1.02870e+04 4.08548e+01 4.05984e+00 -8.74381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76267e+04 -1.76474e+04 -1.17540e+05 3.13954e+04 -8.61449e+04 Temperature Pressure (bar) Constr. rmsd 3.22443e+02 -3.74952e+01 2.04032e-04 DD step 3219999 load imb.: force 45.1% Step Time Lambda 3220000 64400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91235e+03 1.02365e+04 4.54729e+01 4.39491e+00 -8.74252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70590e+04 -1.76463e+04 -1.16932e+05 3.12432e+04 -8.56886e+04 Temperature Pressure (bar) Constr. rmsd 3.20881e+02 -5.53918e+01 1.89125e-04 DD step 3220999 load imb.: force 46.2% Step Time Lambda 3221000 64420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12892e+03 1.02946e+04 3.08888e+01 2.60817e+00 -8.74335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75901e+04 -1.78491e+04 -1.17416e+05 3.13344e+04 -8.60814e+04 Temperature Pressure (bar) Constr. rmsd 3.21817e+02 -2.23635e+01 1.95625e-04 DD step 3221999 load imb.: force 49.6% Step Time Lambda 3222000 64440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32133e+03 1.04564e+04 4.46412e+01 2.09921e+00 -8.75023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77734e+04 -1.80145e+04 -1.17466e+05 3.08652e+04 -8.66005e+04 Temperature Pressure (bar) Constr. rmsd 3.16998e+02 -3.60566e+01 1.90329e-04 DD step 3222999 load imb.: force 44.2% Step Time Lambda 3223000 64460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23689e+03 1.03674e+04 2.59689e+01 2.19842e+00 -8.76006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75465e+04 -1.78098e+04 -1.17324e+05 3.08727e+04 -8.64518e+04 Temperature Pressure (bar) Constr. rmsd 3.17075e+02 5.45375e+01 1.81546e-04 DD step 3223999 load imb.: force 45.4% Step Time Lambda 3224000 64480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08752e+03 1.04505e+04 4.37729e+01 3.98376e+00 -8.73455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83651e+04 -1.79205e+04 -1.18045e+05 3.12779e+04 -8.67674e+04 Temperature Pressure (bar) Constr. rmsd 3.21237e+02 1.48138e+02 1.93863e-04 DD step 3224999 load imb.: force 44.3% Step Time Lambda 3225000 64500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91019e+03 1.01562e+04 3.12175e+01 6.38110e+00 -8.74239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74591e+04 -1.75897e+04 -1.17369e+05 3.13090e+04 -8.60598e+04 Temperature Pressure (bar) Constr. rmsd 3.21557e+02 8.41550e+01 1.97417e-04 DD step 3225999 load imb.: force 45.3% Step Time Lambda 3226000 64520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97324e+03 1.02582e+04 3.72142e+01 4.83920e+00 -8.69283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72887e+04 -1.76549e+04 -1.16598e+05 3.19591e+04 -8.46393e+04 Temperature Pressure (bar) Constr. rmsd 3.28233e+02 -7.34578e+01 1.98691e-04 DD step 3226999 load imb.: force 44.0% Step Time Lambda 3227000 64540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01768e+03 1.01634e+04 2.81289e+01 4.89586e+00 -8.76437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74268e+04 -1.77610e+04 -1.17617e+05 3.08976e+04 -8.67198e+04 Temperature Pressure (bar) Constr. rmsd 3.17331e+02 -4.56673e+00 1.96771e-04 DD step 3227999 load imb.: force 43.6% Step Time Lambda 3228000 64560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14226e+03 1.03683e+04 3.19997e+01 6.68803e+00 -8.76459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71935e+04 -1.75937e+04 -1.16884e+05 3.11217e+04 -8.57622e+04 Temperature Pressure (bar) Constr. rmsd 3.19633e+02 -2.66946e+01 1.89847e-04 DD step 3228999 load imb.: force 46.9% Step Time Lambda 3229000 64580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16203e+03 1.02042e+04 3.87445e+01 2.55359e+00 -8.75737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71658e+04 -1.77049e+04 -1.17037e+05 3.13669e+04 -8.56699e+04 Temperature Pressure (bar) Constr. rmsd 3.22151e+02 1.71962e+01 1.99137e-04 DD step 3229999 load imb.: force 44.9% Step Time Lambda 3230000 64600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98292e+03 1.03304e+04 4.53876e+01 2.97258e+00 -8.74715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78832e+04 -1.78154e+04 -1.17808e+05 3.09567e+04 -8.68517e+04 Temperature Pressure (bar) Constr. rmsd 3.17938e+02 3.20950e+01 2.13363e-04 DD step 3230999 load imb.: force 41.8% Step Time Lambda 3231000 64620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19156e+03 1.01830e+04 3.02744e+01 7.62203e+00 -8.73733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74476e+04 -1.77819e+04 -1.17190e+05 3.09441e+04 -8.62463e+04 Temperature Pressure (bar) Constr. rmsd 3.17808e+02 -6.34993e+01 1.96196e-04 DD step 3231999 load imb.: force 47.0% Step Time Lambda 3232000 64640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.49264e+03 1.02590e+04 1.15413e+01 4.51157e+00 -8.77398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65532e+04 -1.78034e+04 -1.16329e+05 3.12856e+04 -8.50431e+04 Temperature Pressure (bar) Constr. rmsd 3.21316e+02 -6.07156e+01 1.96166e-04 DD step 3232999 load imb.: force 43.0% Step Time Lambda 3233000 64660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95809e+03 1.02521e+04 3.57793e+01 4.36234e+00 -8.71552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71917e+04 -1.78315e+04 -1.16928e+05 3.13136e+04 -8.56145e+04 Temperature Pressure (bar) Constr. rmsd 3.21603e+02 2.69200e+00 2.04463e-04 DD step 3233999 load imb.: force 46.7% Step Time Lambda 3234000 64680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03410e+03 1.02495e+04 5.00759e+01 3.53607e+00 -8.70109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74126e+04 -1.77707e+04 -1.16857e+05 3.18354e+04 -8.50215e+04 Temperature Pressure (bar) Constr. rmsd 3.26963e+02 8.24931e+01 2.10641e-04 DD step 3234999 load imb.: force 45.0% Step Time Lambda 3235000 64700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02395e+03 1.02547e+04 3.05970e+01 1.18037e+01 -8.77926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75926e+04 -1.77522e+04 -1.17816e+05 3.09513e+04 -8.68650e+04 Temperature Pressure (bar) Constr. rmsd 3.17883e+02 -3.94263e+01 2.15418e-04 DD step 3235999 load imb.: force 49.5% Step Time Lambda 3236000 64720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10269e+03 1.03257e+04 3.51905e+01 9.13565e+00 -8.75212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74324e+04 -1.78916e+04 -1.17372e+05 3.09634e+04 -8.64090e+04 Temperature Pressure (bar) Constr. rmsd 3.18007e+02 -7.44340e+01 2.05134e-04 DD step 3236999 load imb.: force 47.3% Step Time Lambda 3237000 64740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27667e+03 1.02119e+04 1.74019e+01 6.01885e-01 -8.75336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73561e+04 -1.79411e+04 -1.17324e+05 3.14673e+04 -8.58570e+04 Temperature Pressure (bar) Constr. rmsd 3.23182e+02 -3.96774e+01 1.98187e-04 DD step 3237999 load imb.: force 44.6% Step Time Lambda 3238000 64760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09108e+03 1.03740e+04 4.31282e+01 5.67216e+00 -8.72846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74438e+04 -1.78327e+04 -1.17047e+05 3.18557e+04 -8.51915e+04 Temperature Pressure (bar) Constr. rmsd 3.27172e+02 -2.94515e+01 2.07802e-04 DD step 3238999 load imb.: force 44.4% Step Time Lambda 3239000 64780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05887e+03 1.02268e+04 4.00044e+01 8.85659e+00 -8.73684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73674e+04 -1.79520e+04 -1.17353e+05 3.13160e+04 -8.60373e+04 Temperature Pressure (bar) Constr. rmsd 3.21628e+02 -3.69064e+01 1.80076e-04 DD step 3239999 load imb.: force 48.3% Step Time Lambda 3240000 64800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18685e+03 1.02292e+04 2.54525e+01 6.77909e+00 -8.77576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72991e+04 -1.78483e+04 -1.17457e+05 3.13727e+04 -8.60841e+04 Temperature Pressure (bar) Constr. rmsd 3.22211e+02 -7.04539e+01 2.02066e-04 DD step 3240999 load imb.: force 50.6% Step Time Lambda 3241000 64820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16935e+03 1.01828e+04 5.22165e+01 1.28387e+01 -8.73138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74111e+04 -1.76841e+04 -1.16992e+05 3.13173e+04 -8.56745e+04 Temperature Pressure (bar) Constr. rmsd 3.21642e+02 2.66411e+01 1.90643e-04 DD step 3241999 load imb.: force 45.6% Step Time Lambda 3242000 64840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25473e+03 1.02755e+04 3.89685e+01 5.65397e+00 -8.74614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73023e+04 -1.79024e+04 -1.17091e+05 3.14754e+04 -8.56158e+04 Temperature Pressure (bar) Constr. rmsd 3.23266e+02 -5.08959e+01 2.10474e-04 DD step 3242999 load imb.: force 45.4% Step Time Lambda 3243000 64860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09503e+03 1.00901e+04 2.69791e+01 5.79356e+00 -8.64737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74393e+04 -1.79738e+04 -1.16669e+05 3.10521e+04 -8.56168e+04 Temperature Pressure (bar) Constr. rmsd 3.18918e+02 -7.41645e+00 1.87819e-04 DD step 3243999 load imb.: force 44.9% Step Time Lambda 3244000 64880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26451e+03 1.02591e+04 3.18736e+01 5.64277e+00 -8.73641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77230e+04 -1.78812e+04 -1.17407e+05 3.09563e+04 -8.64509e+04 Temperature Pressure (bar) Constr. rmsd 3.17934e+02 -5.01043e+00 1.96249e-04 DD step 3244999 load imb.: force 48.7% Step Time Lambda 3245000 64900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16974e+03 1.02022e+04 4.63513e+01 6.07191e+00 -8.76999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70807e+04 -1.76994e+04 -1.17056e+05 3.13508e+04 -8.57049e+04 Temperature Pressure (bar) Constr. rmsd 3.21985e+02 -3.11221e-01 1.92298e-04 DD step 3245999 load imb.: force 45.8% Step Time Lambda 3246000 64920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14770e+03 1.03094e+04 2.74627e+01 2.64117e+00 -8.72458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71769e+04 -1.77353e+04 -1.16671e+05 3.13324e+04 -8.53383e+04 Temperature Pressure (bar) Constr. rmsd 3.21797e+02 -2.60211e+01 2.03355e-04 DD step 3246999 load imb.: force 45.5% Step Time Lambda 3247000 64940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13950e+03 1.01758e+04 3.32378e+01 9.16808e+00 -8.76454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74809e+04 -1.76992e+04 -1.17468e+05 3.10862e+04 -8.63816e+04 Temperature Pressure (bar) Constr. rmsd 3.19268e+02 1.04413e+02 1.85832e-04 DD step 3247999 load imb.: force 45.1% Step Time Lambda 3248000 64960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03474e+03 1.00751e+04 2.33616e+01 6.42606e+00 -8.74564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73599e+04 -1.77335e+04 -1.17410e+05 3.09032e+04 -8.65069e+04 Temperature Pressure (bar) Constr. rmsd 3.17388e+02 -8.12260e+01 1.89332e-04 DD step 3248999 load imb.: force 45.9% Step Time Lambda 3249000 64980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09731e+03 1.03175e+04 5.24818e+01 8.25159e-01 -8.74686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74954e+04 -1.77931e+04 -1.17289e+05 3.12869e+04 -8.60021e+04 Temperature Pressure (bar) Constr. rmsd 3.21329e+02 1.08585e+02 1.97146e-04 DD step 3249999 load imb.: force 44.4% Step Time Lambda 3250000 65000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14715e+03 1.03450e+04 4.16612e+01 3.50730e+00 -8.75069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76356e+04 -1.77512e+04 -1.17356e+05 3.10683e+04 -8.62882e+04 Temperature Pressure (bar) Constr. rmsd 3.19084e+02 -6.12221e+01 2.01400e-04 DD step 3250999 load imb.: force 44.1% Step Time Lambda 3251000 65020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31525e+03 1.01844e+04 3.58134e+01 1.41957e+00 -8.76031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73403e+04 -1.79044e+04 -1.17311e+05 3.11870e+04 -8.61239e+04 Temperature Pressure (bar) Constr. rmsd 3.20303e+02 -1.70893e+01 1.86342e-04 DD step 3251999 load imb.: force 43.7% Step Time Lambda 3252000 65040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10520e+03 1.02728e+04 3.02226e+01 8.09658e+00 -8.75516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80218e+04 -1.78548e+04 -1.18012e+05 3.14480e+04 -8.65640e+04 Temperature Pressure (bar) Constr. rmsd 3.22984e+02 -4.04092e+01 1.97425e-04 DD step 3252999 load imb.: force 41.9% Step Time Lambda 3253000 65060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11824e+03 1.04429e+04 3.70479e+01 6.68245e+00 -8.78796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74595e+04 -1.78403e+04 -1.17574e+05 3.09597e+04 -8.66148e+04 Temperature Pressure (bar) Constr. rmsd 3.17969e+02 -2.40586e+00 1.96188e-04 DD step 3253999 load imb.: force 45.1% Step Time Lambda 3254000 65080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24733e+03 1.02666e+04 3.87548e+01 8.67615e+00 -8.73101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74840e+04 -1.77501e+04 -1.16983e+05 3.11489e+04 -8.58339e+04 Temperature Pressure (bar) Constr. rmsd 3.19913e+02 3.88411e+01 2.07324e-04 DD step 3254999 load imb.: force 42.9% Step Time Lambda 3255000 65100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05022e+03 1.02840e+04 3.41073e+01 3.32243e+00 -8.78896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74032e+04 -1.78722e+04 -1.17793e+05 3.10861e+04 -8.67073e+04 Temperature Pressure (bar) Constr. rmsd 3.19267e+02 -4.98926e+01 1.93273e-04 DD step 3255999 load imb.: force 43.4% Step Time Lambda 3256000 65120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20694e+03 1.02720e+04 4.57466e+01 9.99309e-01 -8.76534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71002e+04 -1.80508e+04 -1.17279e+05 3.12096e+04 -8.60691e+04 Temperature Pressure (bar) Constr. rmsd 3.20536e+02 -1.94988e+01 1.92662e-04 DD step 3256999 load imb.: force 47.4% Step Time Lambda 3257000 65140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20399e+03 1.02175e+04 3.54751e+01 8.33020e+00 -8.75946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74278e+04 -1.79417e+04 -1.17499e+05 3.13601e+04 -8.61386e+04 Temperature Pressure (bar) Constr. rmsd 3.22081e+02 3.16287e+01 1.91096e-04 DD step 3257999 load imb.: force 42.9% Step Time Lambda 3258000 65160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12129e+03 1.03469e+04 4.71287e+01 6.59246e+00 -8.75320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78821e+04 -1.77827e+04 -1.17675e+05 3.14913e+04 -8.61835e+04 Temperature Pressure (bar) Constr. rmsd 3.23429e+02 1.97921e+01 2.01878e-04 DD step 3258999 load imb.: force 44.0% Step Time Lambda 3259000 65180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23005e+03 1.04201e+04 4.12264e+01 2.63625e+00 -8.74569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75624e+04 -1.77918e+04 -1.17117e+05 3.07988e+04 -8.63184e+04 Temperature Pressure (bar) Constr. rmsd 3.16316e+02 -2.15411e+01 1.96640e-04 DD step 3259999 load imb.: force 44.6% Step Time Lambda 3260000 65200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41012e+03 1.03435e+04 4.02916e+01 7.97835e+00 -8.74145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74092e+04 -1.78946e+04 -1.16916e+05 3.12176e+04 -8.56989e+04 Temperature Pressure (bar) Constr. rmsd 3.20617e+02 6.83534e+01 1.88604e-04 DD step 3260999 load imb.: force 43.8% Step Time Lambda 3261000 65220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23285e+03 1.01832e+04 5.20051e+01 8.92556e+00 -8.76969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73661e+04 -1.77375e+04 -1.17324e+05 3.11007e+04 -8.62229e+04 Temperature Pressure (bar) Constr. rmsd 3.19417e+02 -3.17622e+01 1.89928e-04 DD step 3261999 load imb.: force 45.0% Step Time Lambda 3262000 65240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14857e+03 1.03565e+04 4.77162e+01 2.86742e+00 -8.73707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79465e+04 -1.78059e+04 -1.17567e+05 3.13269e+04 -8.62405e+04 Temperature Pressure (bar) Constr. rmsd 3.21741e+02 5.03624e+01 1.89409e-04 DD step 3262999 load imb.: force 44.1% Step Time Lambda 3263000 65260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13836e+03 1.04086e+04 5.29593e+01 1.18348e+01 -8.77361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74736e+04 -1.79760e+04 -1.17574e+05 3.07034e+04 -8.68706e+04 Temperature Pressure (bar) Constr. rmsd 3.15336e+02 -5.75445e+01 1.93265e-04 DD step 3263999 load imb.: force 47.5% Step Time Lambda 3264000 65280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14677e+03 1.01846e+04 3.76853e+01 3.56711e+00 -8.72576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70602e+04 -1.77570e+04 -1.16702e+05 3.11146e+04 -8.55877e+04 Temperature Pressure (bar) Constr. rmsd 3.19559e+02 3.73027e+00 1.95121e-04 DD step 3264999 load imb.: force 42.6% Step Time Lambda 3265000 65300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85304e+03 1.03701e+04 6.21529e+01 8.57489e+00 -8.75344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77101e+04 -1.76740e+04 -1.17625e+05 3.10853e+04 -8.65394e+04 Temperature Pressure (bar) Constr. rmsd 3.19258e+02 5.32003e+01 2.04641e-04 DD step 3265999 load imb.: force 45.3% Step Time Lambda 3266000 65320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16371e+03 1.00415e+04 3.37692e+01 6.17893e+00 -8.70761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71006e+04 -1.77780e+04 -1.16709e+05 3.11297e+04 -8.55797e+04 Temperature Pressure (bar) Constr. rmsd 3.19715e+02 1.00427e+02 1.97609e-04 DD step 3266999 load imb.: force 42.2% Step Time Lambda 3267000 65340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.76717e+03 1.03886e+04 3.41648e+01 5.53370e+00 -8.75858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70870e+04 -1.76484e+04 -1.17126e+05 3.13352e+04 -8.57905e+04 Temperature Pressure (bar) Constr. rmsd 3.21825e+02 -1.00293e+02 1.99956e-04 DD step 3267999 load imb.: force 43.1% Step Time Lambda 3268000 65360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90244e+03 1.05314e+04 6.22462e+01 5.46155e+00 -8.75067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79733e+04 -1.78298e+04 -1.17808e+05 3.15809e+04 -8.62274e+04 Temperature Pressure (bar) Constr. rmsd 3.24348e+02 -2.35872e+01 1.95991e-04 DD step 3268999 load imb.: force 44.7% Step Time Lambda 3269000 65380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27949e+03 1.03927e+04 3.12577e+01 8.07813e+00 -8.75879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70897e+04 -1.79777e+04 -1.16944e+05 3.10896e+04 -8.58542e+04 Temperature Pressure (bar) Constr. rmsd 3.19303e+02 7.39737e+01 1.94146e-04 DD step 3269999 load imb.: force 42.8% Step Time Lambda 3270000 65400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06714e+03 1.03067e+04 4.36161e+01 3.83185e+00 -8.73031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72255e+04 -1.78291e+04 -1.16936e+05 3.17334e+04 -8.52031e+04 Temperature Pressure (bar) Constr. rmsd 3.25915e+02 -1.26959e+01 1.95484e-04 DD step 3270999 load imb.: force 45.5% Step Time Lambda 3271000 65420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12124e+03 1.02905e+04 3.10893e+01 1.63655e+00 -8.71944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77442e+04 -1.79106e+04 -1.17405e+05 3.13664e+04 -8.60384e+04 Temperature Pressure (bar) Constr. rmsd 3.22146e+02 8.01331e+01 1.99786e-04 DD step 3271999 load imb.: force 43.6% Step Time Lambda 3272000 65440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96868e+03 1.02445e+04 2.85264e+01 4.47952e+00 -8.76903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72938e+04 -1.77598e+04 -1.17498e+05 3.13912e+04 -8.61065e+04 Temperature Pressure (bar) Constr. rmsd 3.22400e+02 1.26489e+01 1.98312e-04 DD step 3272999 load imb.: force 49.0% Step Time Lambda 3273000 65460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82189e+03 1.02144e+04 3.23869e+01 1.93779e+00 -8.74743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73797e+04 -1.76153e+04 -1.17399e+05 3.14140e+04 -8.59847e+04 Temperature Pressure (bar) Constr. rmsd 3.22634e+02 2.14501e+01 1.88020e-04 DD step 3273999 load imb.: force 50.4% Step Time Lambda 3274000 65480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86904e+03 1.02753e+04 4.94355e+01 4.95950e+00 -8.71689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70986e+04 -1.77438e+04 -1.16813e+05 3.11880e+04 -8.56246e+04 Temperature Pressure (bar) Constr. rmsd 3.20314e+02 -5.28470e+01 2.09048e-04 DD step 3274999 load imb.: force 45.7% Step Time Lambda 3275000 65500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19906e+03 1.03758e+04 3.43915e+01 4.37946e+00 -8.67817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72823e+04 -1.78250e+04 -1.16275e+05 3.15493e+04 -8.47261e+04 Temperature Pressure (bar) Constr. rmsd 3.24025e+02 -5.76388e+01 1.98982e-04 DD step 3275999 load imb.: force 44.8% Step Time Lambda 3276000 65520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91123e+03 1.03937e+04 5.01801e+01 4.08051e+00 -8.73729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72582e+04 -1.76722e+04 -1.16944e+05 3.10616e+04 -8.58824e+04 Temperature Pressure (bar) Constr. rmsd 3.19016e+02 2.24345e+01 1.93962e-04 DD step 3276999 load imb.: force 47.7% Step Time Lambda 3277000 65540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05400e+03 1.03943e+04 4.47331e+01 7.12602e+00 -8.75411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80178e+04 -1.79819e+04 -1.18041e+05 3.09397e+04 -8.71010e+04 Temperature Pressure (bar) Constr. rmsd 3.17763e+02 -5.29927e+01 1.94326e-04 DD step 3277999 load imb.: force 43.6% Step Time Lambda 3278000 65560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16912e+03 1.03033e+04 4.84776e+01 1.08358e+01 -8.75763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78353e+04 -1.80966e+04 -1.17976e+05 3.12321e+04 -8.67443e+04 Temperature Pressure (bar) Constr. rmsd 3.20767e+02 5.56001e+01 1.89045e-04 DD step 3278999 load imb.: force 43.4% Step Time Lambda 3279000 65580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42189e+03 1.03732e+04 3.22964e+01 1.17090e+01 -8.74470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78884e+04 -1.79186e+04 -1.17415e+05 3.14977e+04 -8.59172e+04 Temperature Pressure (bar) Constr. rmsd 3.23494e+02 -1.05774e+01 1.93779e-04 DD step 3279999 load imb.: force 43.9% Step Time Lambda 3280000 65600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03904e+03 1.05666e+04 5.31754e+01 3.75376e+00 -8.72015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74978e+04 -1.78873e+04 -1.16924e+05 3.07721e+04 -8.61520e+04 Temperature Pressure (bar) Constr. rmsd 3.16042e+02 -1.11635e+02 2.01214e-04 DD step 3280999 load imb.: force 46.7% Step Time Lambda 3281000 65620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94622e+03 1.05041e+04 3.41550e+01 5.96381e+00 -8.75357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76146e+04 -1.78592e+04 -1.17519e+05 3.10695e+04 -8.64496e+04 Temperature Pressure (bar) Constr. rmsd 3.19096e+02 3.27173e+01 1.95194e-04 DD step 3281999 load imb.: force 43.3% Step Time Lambda 3282000 65640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29176e+03 1.01964e+04 4.04005e+01 1.52941e+01 -8.81074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78984e+04 -1.79104e+04 -1.18372e+05 3.09033e+04 -8.74690e+04 Temperature Pressure (bar) Constr. rmsd 3.17389e+02 -3.95317e+01 1.94960e-04 DD step 3282999 load imb.: force 46.6% Step Time Lambda 3283000 65660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20855e+03 1.01134e+04 2.58075e+01 4.68767e+00 -8.77029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66615e+04 -1.77245e+04 -1.16736e+05 3.10368e+04 -8.56997e+04 Temperature Pressure (bar) Constr. rmsd 3.18760e+02 1.26768e+01 1.87900e-04 DD step 3283999 load imb.: force 43.0% Step Time Lambda 3284000 65680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09263e+03 1.04135e+04 4.47529e+01 3.37294e+00 -8.75753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70170e+04 -1.77539e+04 -1.16792e+05 3.15012e+04 -8.52908e+04 Temperature Pressure (bar) Constr. rmsd 3.23530e+02 -7.03656e+01 1.94726e-04 DD step 3284999 load imb.: force 44.5% Step Time Lambda 3285000 65700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14281e+03 1.05041e+04 4.13143e+01 1.32536e+00 -8.75865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79063e+04 -1.79523e+04 -1.17756e+05 3.11301e+04 -8.66255e+04 Temperature Pressure (bar) Constr. rmsd 3.19718e+02 -3.38303e+01 1.96291e-04 DD step 3285999 load imb.: force 42.5% Step Time Lambda 3286000 65720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22273e+03 1.03783e+04 5.45368e+01 4.00807e+00 -8.75461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74372e+04 -1.79125e+04 -1.17236e+05 3.10379e+04 -8.61983e+04 Temperature Pressure (bar) Constr. rmsd 3.18772e+02 1.05550e+02 1.91931e-04 DD step 3286999 load imb.: force 43.2% Step Time Lambda 3287000 65740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10720e+03 1.02610e+04 4.98118e+01 4.62791e+00 -8.77382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71392e+04 -1.78287e+04 -1.17284e+05 3.08637e+04 -8.64198e+04 Temperature Pressure (bar) Constr. rmsd 3.16983e+02 -4.17831e+01 1.90982e-04 DD step 3287999 load imb.: force 44.1% Step Time Lambda 3288000 65760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05954e+03 1.01465e+04 2.06994e+01 2.58930e+00 -8.77478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67911e+04 -1.75106e+04 -1.16820e+05 3.17321e+04 -8.50882e+04 Temperature Pressure (bar) Constr. rmsd 3.25902e+02 2.40931e+00 2.05648e-04 DD step 3288999 load imb.: force 44.5% Step Time Lambda 3289000 65780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26259e+03 1.04697e+04 3.76077e+01 8.07015e+00 -8.72408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78082e+04 -1.78600e+04 -1.17131e+05 3.07576e+04 -8.63734e+04 Temperature Pressure (bar) Constr. rmsd 3.15893e+02 -8.82679e+01 1.95555e-04 DD step 3289999 load imb.: force 44.0% Step Time Lambda 3290000 65800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29287e+03 1.04281e+04 7.21286e+01 6.41810e+00 -8.75600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78319e+04 -1.78913e+04 -1.17484e+05 3.14078e+04 -8.60759e+04 Temperature Pressure (bar) Constr. rmsd 3.22571e+02 -6.97459e+00 2.05171e-04 DD step 3290999 load imb.: force 47.6% Step Time Lambda 3291000 65820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12118e+03 1.02811e+04 4.75554e+01 5.59280e+00 -8.80917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74370e+04 -1.79987e+04 -1.18072e+05 3.09888e+04 -8.70831e+04 Temperature Pressure (bar) Constr. rmsd 3.18268e+02 -2.29425e+01 1.87034e-04 DD step 3291999 load imb.: force 43.2% Step Time Lambda 3292000 65840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84085e+03 1.03598e+04 5.59601e+01 2.81002e+00 -8.78083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72122e+04 -1.76480e+04 -1.17409e+05 3.11242e+04 -8.62849e+04 Temperature Pressure (bar) Constr. rmsd 3.19658e+02 -1.71654e+01 2.02104e-04 DD step 3292999 load imb.: force 50.9% Step Time Lambda 3293000 65860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04326e+03 1.03996e+04 4.30745e+01 5.93081e+00 -8.71061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73938e+04 -1.77929e+04 -1.16801e+05 3.12138e+04 -8.55871e+04 Temperature Pressure (bar) Constr. rmsd 3.20579e+02 -1.51049e+01 1.95606e-04 DD step 3293999 load imb.: force 44.7% Step Time Lambda 3294000 65880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13142e+03 1.02964e+04 5.19143e+01 2.99850e+00 -8.72197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76845e+04 -1.78870e+04 -1.17309e+05 3.12580e+04 -8.60505e+04 Temperature Pressure (bar) Constr. rmsd 3.21033e+02 2.11767e+01 1.96845e-04 DD step 3294999 load imb.: force 43.9% Step Time Lambda 3295000 65900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08692e+03 1.03892e+04 5.17394e+01 2.14321e+00 -8.77379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74069e+04 -1.78189e+04 -1.17434e+05 3.12092e+04 -8.62244e+04 Temperature Pressure (bar) Constr. rmsd 3.20532e+02 9.33557e+01 1.89961e-04 DD step 3295999 load imb.: force 43.7% Step Time Lambda 3296000 65920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08509e+03 1.01819e+04 4.55586e+01 3.83837e+00 -8.71257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76135e+04 -1.76395e+04 -1.17062e+05 3.08641e+04 -8.61982e+04 Temperature Pressure (bar) Constr. rmsd 3.16987e+02 -6.10384e+01 1.94595e-04 DD step 3296999 load imb.: force 46.2% Step Time Lambda 3297000 65940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28454e+03 1.01040e+04 4.60892e+01 8.07400e+00 -8.74185e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.65357e+04 -1.77001e+04 -1.16212e+05 3.10576e+04 -8.51540e+04 Temperature Pressure (bar) Constr. rmsd 3.18974e+02 3.95494e+01 1.94600e-04 DD step 3297999 load imb.: force 43.8% Step Time Lambda 3298000 65960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20803e+03 1.03268e+04 4.19119e+01 2.04491e+00 -8.76589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76223e+04 -1.78023e+04 -1.17505e+05 3.13718e+04 -8.61328e+04 Temperature Pressure (bar) Constr. rmsd 3.22202e+02 -2.61748e+01 1.88424e-04 DD step 3298999 load imb.: force 44.6% Step Time Lambda 3299000 65980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24431e+03 1.03501e+04 3.76203e+01 6.26291e+00 -8.75828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78898e+04 -1.80128e+04 -1.17847e+05 3.08230e+04 -8.70241e+04 Temperature Pressure (bar) Constr. rmsd 3.16565e+02 -1.33609e+00 1.86205e-04 DD step 3299999 load imb.: force 41.8% Step Time Lambda 3300000 66000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42878e+03 1.03251e+04 3.32978e+01 1.17103e+00 -8.72282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79088e+04 -1.80605e+04 -1.17409e+05 3.13496e+04 -8.60597e+04 Temperature Pressure (bar) Constr. rmsd 3.21973e+02 -7.70013e+01 1.99806e-04 DD step 3300999 load imb.: force 44.9% Step Time Lambda 3301000 66020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12081e+03 1.02616e+04 4.68512e+01 1.00052e+01 -8.73441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74346e+04 -1.78512e+04 -1.17191e+05 3.07848e+04 -8.64058e+04 Temperature Pressure (bar) Constr. rmsd 3.16173e+02 4.66792e+01 1.96127e-04 DD step 3301999 load imb.: force 45.7% Step Time Lambda 3302000 66040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04995e+03 1.04051e+04 4.62815e+01 7.46532e-01 -8.71968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74445e+04 -1.77568e+04 -1.16896e+05 3.10781e+04 -8.58181e+04 Temperature Pressure (bar) Constr. rmsd 3.19184e+02 -1.33533e+01 1.85019e-04 DD step 3302999 load imb.: force 47.9% Step Time Lambda 3303000 66060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12362e+03 1.04879e+04 2.54503e+01 6.47163e+00 -8.78496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77661e+04 -1.78451e+04 -1.17817e+05 3.13710e+04 -8.64464e+04 Temperature Pressure (bar) Constr. rmsd 3.22193e+02 -2.56296e+01 1.96692e-04 DD step 3303999 load imb.: force 44.9% Step Time Lambda 3304000 66080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83615e+03 1.02489e+04 3.96110e+01 1.75134e+00 -8.73224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74569e+04 -1.76827e+04 -1.17336e+05 3.13698e+04 -8.59658e+04 Temperature Pressure (bar) Constr. rmsd 3.22180e+02 7.65215e+01 1.83371e-04 DD step 3304999 load imb.: force 43.9% Step Time Lambda 3305000 66100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09606e+03 1.01270e+04 4.69279e+01 4.25287e+00 -8.72776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70947e+04 -1.77436e+04 -1.16842e+05 3.16864e+04 -8.51554e+04 Temperature Pressure (bar) Constr. rmsd 3.25432e+02 -3.40981e+00 1.91918e-04 DD step 3305999 load imb.: force 43.9% Step Time Lambda 3306000 66120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12583e+03 1.05379e+04 7.52825e+01 1.08097e+01 -8.75303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77291e+04 -1.79811e+04 -1.17491e+05 3.12077e+04 -8.62829e+04 Temperature Pressure (bar) Constr. rmsd 3.20516e+02 -1.75515e+00 1.90084e-04 DD step 3306999 load imb.: force 50.4% Step Time Lambda 3307000 66140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15022e+03 1.01675e+04 5.27216e+01 3.27510e+00 -8.67010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73308e+04 -1.78081e+04 -1.16466e+05 3.12132e+04 -8.52529e+04 Temperature Pressure (bar) Constr. rmsd 3.20572e+02 2.71466e+01 1.94873e-04 DD step 3307999 load imb.: force 42.1% Step Time Lambda 3308000 66160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06986e+03 1.00995e+04 3.28193e+01 3.27508e+00 -8.73749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70145e+04 -1.76342e+04 -1.16818e+05 3.12830e+04 -8.55351e+04 Temperature Pressure (bar) Constr. rmsd 3.21289e+02 1.78596e+01 2.01040e-04 DD step 3308999 load imb.: force 46.0% Step Time Lambda 3309000 66180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11249e+03 1.01815e+04 5.02115e+01 5.21512e+00 -8.73134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72073e+04 -1.77395e+04 -1.16911e+05 3.12825e+04 -8.56283e+04 Temperature Pressure (bar) Constr. rmsd 3.21284e+02 -1.77927e+01 1.89883e-04 DD step 3309999 load imb.: force 43.8% Step Time Lambda 3310000 66200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02377e+03 1.03646e+04 5.63151e+01 4.29877e+00 -8.80165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73397e+04 -1.77899e+04 -1.17697e+05 3.11065e+04 -8.65906e+04 Temperature Pressure (bar) Constr. rmsd 3.19477e+02 8.42091e+01 1.97202e-04 DD step 3310999 load imb.: force 45.8% Step Time Lambda 3311000 66220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06111e+03 1.02532e+04 5.51010e+01 2.16702e+00 -8.73980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76400e+04 -1.77296e+04 -1.17396e+05 3.18004e+04 -8.55956e+04 Temperature Pressure (bar) Constr. rmsd 3.26603e+02 5.05193e+01 2.21695e-04 DD step 3311999 load imb.: force 47.6% Step Time Lambda 3312000 66240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99821e+03 1.02542e+04 5.81929e+01 5.29530e+00 -8.67490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72276e+04 -1.77765e+04 -1.16437e+05 3.07032e+04 -8.57340e+04 Temperature Pressure (bar) Constr. rmsd 3.15335e+02 -8.60438e+01 1.80650e-04 DD step 3312999 load imb.: force 45.6% Step Time Lambda 3313000 66260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05257e+03 1.02593e+04 4.67632e+01 6.91557e+00 -8.71575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78195e+04 -1.78852e+04 -1.17497e+05 3.14786e+04 -8.60181e+04 Temperature Pressure (bar) Constr. rmsd 3.23298e+02 1.53675e+01 1.95802e-04 DD step 3313999 load imb.: force 42.8% Step Time Lambda 3314000 66280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98375e+03 9.97145e+03 2.71939e+01 1.99094e+00 -8.74213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69843e+04 -1.77569e+04 -1.17178e+05 3.17102e+04 -8.54679e+04 Temperature Pressure (bar) Constr. rmsd 3.25677e+02 -5.52569e+01 2.10898e-04 DD step 3314999 load imb.: force 44.8% Step Time Lambda 3315000 66300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18751e+03 1.02111e+04 5.03444e+01 4.75497e+00 -8.75247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75672e+04 -1.78255e+04 -1.17464e+05 3.09838e+04 -8.64799e+04 Temperature Pressure (bar) Constr. rmsd 3.18217e+02 4.68398e+00 2.07355e-04 Writing checkpoint, step 3315610 at Tue Dec 2 16:37:06 2014 DD step 3315999 load imb.: force 44.5% Step Time Lambda 3316000 66320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26508e+03 1.03789e+04 3.70411e+01 2.12092e+00 -8.75936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74642e+04 -1.78184e+04 -1.17193e+05 3.10036e+04 -8.61896e+04 Temperature Pressure (bar) Constr. rmsd 3.18419e+02 5.40646e+01 1.98719e-04 DD step 3316999 load imb.: force 45.1% Step Time Lambda 3317000 66340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25276e+03 1.00802e+04 2.73031e+01 2.49151e+00 -8.72721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71956e+04 -1.78253e+04 -1.16930e+05 3.10450e+04 -8.58852e+04 Temperature Pressure (bar) Constr. rmsd 3.18845e+02 -1.36315e+02 2.02570e-04 DD step 3317999 load imb.: force 41.5% Step Time Lambda 3318000 66360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13383e+03 1.03996e+04 3.09307e+01 6.46596e+00 -8.73013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75612e+04 -1.78115e+04 -1.17103e+05 3.14141e+04 -8.56890e+04 Temperature Pressure (bar) Constr. rmsd 3.22636e+02 -2.10515e+00 1.95796e-04 DD step 3318999 load imb.: force 49.9% Step Time Lambda 3319000 66380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99979e+03 1.02558e+04 4.19603e+01 1.59770e+00 -8.70781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76611e+04 -1.77718e+04 -1.17212e+05 3.15677e+04 -8.56442e+04 Temperature Pressure (bar) Constr. rmsd 3.24213e+02 -1.36257e+01 2.06870e-04 DD step 3319999 load imb.: force 40.8% Step Time Lambda 3320000 66400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18510e+03 1.06151e+04 3.17274e+01 5.40616e+00 -8.77535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73334e+04 -1.78142e+04 -1.17064e+05 3.14155e+04 -8.56483e+04 Temperature Pressure (bar) Constr. rmsd 3.22650e+02 -1.58585e+01 2.02384e-04 DD step 3320999 load imb.: force 48.5% Step Time Lambda 3321000 66420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24583e+03 1.03342e+04 4.37148e+01 3.01599e+00 -8.78878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74311e+04 -1.79420e+04 -1.17634e+05 3.10063e+04 -8.66278e+04 Temperature Pressure (bar) Constr. rmsd 3.18447e+02 -1.11017e+01 2.03511e-04 DD step 3321999 load imb.: force 47.8% Step Time Lambda 3322000 66440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87603e+03 1.02582e+04 3.60404e+01 4.08784e+00 -8.72760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69180e+04 -1.76674e+04 -1.16687e+05 3.15411e+04 -8.51461e+04 Temperature Pressure (bar) Constr. rmsd 3.23940e+02 -5.91549e+01 2.01653e-04 DD step 3322999 load imb.: force 42.3% Step Time Lambda 3323000 66460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13356e+03 1.03820e+04 5.27467e+01 2.92834e+00 -8.70319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75967e+04 -1.78021e+04 -1.16859e+05 3.18609e+04 -8.49985e+04 Temperature Pressure (bar) Constr. rmsd 3.27224e+02 8.97933e+01 2.05102e-04 DD step 3323999 load imb.: force 48.4% Step Time Lambda 3324000 66480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97008e+03 1.03209e+04 5.04212e+01 8.44213e+00 -8.73658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75307e+04 -1.78279e+04 -1.17374e+05 3.08832e+04 -8.64912e+04 Temperature Pressure (bar) Constr. rmsd 3.17184e+02 -5.93021e+01 2.02342e-04 DD step 3324999 load imb.: force 44.8% Step Time Lambda 3325000 66500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23364e+03 1.04635e+04 4.55342e+01 4.91977e+00 -8.71572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77015e+04 -1.80203e+04 -1.17131e+05 3.08211e+04 -8.63104e+04 Temperature Pressure (bar) Constr. rmsd 3.16545e+02 -9.56600e+01 1.99455e-04 DD step 3325999 load imb.: force 43.4% Step Time Lambda 3326000 66520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96433e+03 1.02043e+04 3.76611e+01 1.03577e+01 -8.74322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75823e+04 -1.77136e+04 -1.17511e+05 3.12681e+04 -8.62433e+04 Temperature Pressure (bar) Constr. rmsd 3.21137e+02 -6.32278e+01 1.88416e-04 DD step 3326999 load imb.: force 47.3% Step Time Lambda 3327000 66540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08015e+03 1.03681e+04 3.89608e+01 5.41821e+00 -8.74255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76220e+04 -1.77945e+04 -1.17349e+05 3.08813e+04 -8.64680e+04 Temperature Pressure (bar) Constr. rmsd 3.17164e+02 -9.73257e+01 1.88140e-04 DD step 3327999 load imb.: force 44.7% Step Time Lambda 3328000 66560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00561e+03 1.03355e+04 6.24882e+01 1.40746e+00 -8.73857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76391e+04 -1.78050e+04 -1.17425e+05 3.15061e+04 -8.59187e+04 Temperature Pressure (bar) Constr. rmsd 3.23581e+02 5.11708e+01 1.93227e-04 DD step 3328999 load imb.: force 46.5% Step Time Lambda 3329000 66580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32897e+03 1.01790e+04 4.05011e+01 9.36669e+00 -8.78747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75746e+04 -1.76784e+04 -1.17570e+05 3.15912e+04 -8.59788e+04 Temperature Pressure (bar) Constr. rmsd 3.24455e+02 -6.29819e+01 2.10885e-04 DD step 3329999 load imb.: force 48.3% Step Time Lambda 3330000 66600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99278e+03 1.04347e+04 4.34171e+01 1.03319e+01 -8.73479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76974e+04 -1.78711e+04 -1.17435e+05 3.10470e+04 -8.63883e+04 Temperature Pressure (bar) Constr. rmsd 3.18865e+02 -7.07912e+00 1.93639e-04 DD step 3330999 load imb.: force 46.0% Step Time Lambda 3331000 66620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08114e+03 1.04093e+04 3.87439e+01 2.33784e+00 -8.79204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75655e+04 -1.77888e+04 -1.17743e+05 3.14196e+04 -8.63234e+04 Temperature Pressure (bar) Constr. rmsd 3.22693e+02 -3.83276e+01 2.17326e-04 DD step 3331999 load imb.: force 45.1% Step Time Lambda 3332000 66640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33838e+03 1.03620e+04 2.72689e+01 5.67770e+00 -8.76209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72918e+04 -1.79879e+04 -1.17167e+05 3.12126e+04 -8.59548e+04 Temperature Pressure (bar) Constr. rmsd 3.20566e+02 -2.63069e+01 2.10769e-04 DD step 3332999 load imb.: force 45.8% Step Time Lambda 3333000 66660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98592e+03 1.03335e+04 3.60218e+01 6.40519e+00 -8.71257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74752e+04 -1.77989e+04 -1.17038e+05 3.12139e+04 -8.58241e+04 Temperature Pressure (bar) Constr. rmsd 3.20580e+02 5.82184e+01 1.98917e-04 DD step 3333999 load imb.: force 44.8% Step Time Lambda 3334000 66680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00420e+03 1.05237e+04 5.04122e+01 3.31735e+00 -8.79728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75207e+04 -1.78747e+04 -1.17787e+05 3.19140e+04 -8.58725e+04 Temperature Pressure (bar) Constr. rmsd 3.27770e+02 6.64731e+01 2.12659e-04 DD step 3334999 load imb.: force 44.7% Step Time Lambda 3335000 66700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19253e+03 1.02524e+04 5.77230e+01 6.68497e+00 -8.72114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76502e+04 -1.78314e+04 -1.17184e+05 3.05609e+04 -8.66228e+04 Temperature Pressure (bar) Constr. rmsd 3.13873e+02 6.33558e+01 1.99561e-04 DD step 3335999 load imb.: force 48.4% Step Time Lambda 3336000 66720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23704e+03 1.03456e+04 3.93515e+01 2.81243e+00 -8.73991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78095e+04 -1.79342e+04 -1.17518e+05 3.11691e+04 -8.63490e+04 Temperature Pressure (bar) Constr. rmsd 3.20120e+02 -2.46032e+01 1.91420e-04 DD step 3336999 load imb.: force 42.4% Step Time Lambda 3337000 66740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94358e+03 1.02385e+04 5.08174e+01 5.02602e+00 -8.73756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72853e+04 -1.76982e+04 -1.17121e+05 3.11939e+04 -8.59273e+04 Temperature Pressure (bar) Constr. rmsd 3.20374e+02 1.84031e+00 2.02181e-04 DD step 3337999 load imb.: force 46.5% Step Time Lambda 3338000 66760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98349e+03 1.02679e+04 4.77955e+01 3.91315e+00 -8.75119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77267e+04 -1.78295e+04 -1.17765e+05 3.11673e+04 -8.65978e+04 Temperature Pressure (bar) Constr. rmsd 3.20101e+02 -7.58546e+00 1.86513e-04 DD step 3338999 load imb.: force 46.6% Step Time Lambda 3339000 66780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31662e+03 1.02021e+04 2.97936e+01 6.50736e+00 -8.71921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75420e+04 -1.78693e+04 -1.17048e+05 3.10522e+04 -8.59961e+04 Temperature Pressure (bar) Constr. rmsd 3.18919e+02 -2.60333e+00 1.91035e-04 DD step 3339999 load imb.: force 42.2% Step Time Lambda 3340000 66800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08613e+03 1.02805e+04 3.38643e+01 2.84748e+00 -8.75985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77159e+04 -1.78352e+04 -1.17746e+05 3.17626e+04 -8.59837e+04 Temperature Pressure (bar) Constr. rmsd 3.26215e+02 -7.97995e-01 2.10069e-04 DD step 3340999 load imb.: force 45.8% Step Time Lambda 3341000 66820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10517e+03 1.02478e+04 5.19455e+01 3.66668e+00 -8.68643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71384e+04 -1.77610e+04 -1.16355e+05 3.13290e+04 -8.50261e+04 Temperature Pressure (bar) Constr. rmsd 3.21762e+02 -1.97002e+01 2.06480e-04 DD step 3341999 load imb.: force 41.6% Step Time Lambda 3342000 66840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27033e+03 1.03430e+04 3.86156e+01 3.71143e+00 -8.76065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76884e+04 -1.79437e+04 -1.17583e+05 3.10936e+04 -8.64893e+04 Temperature Pressure (bar) Constr. rmsd 3.19345e+02 1.90972e+01 1.95924e-04 DD step 3342999 load imb.: force 44.6% Step Time Lambda 3343000 66860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23222e+03 1.03139e+04 2.57475e+01 6.85985e+00 -8.74128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79329e+04 -1.78679e+04 -1.17635e+05 3.10872e+04 -8.65477e+04 Temperature Pressure (bar) Constr. rmsd 3.19279e+02 6.55970e+01 1.98003e-04 DD step 3343999 load imb.: force 46.0% Step Time Lambda 3344000 66880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10731e+03 1.04457e+04 3.32719e+01 8.83627e+00 -8.71492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73353e+04 -1.79634e+04 -1.16853e+05 3.09466e+04 -8.59062e+04 Temperature Pressure (bar) Constr. rmsd 3.17835e+02 -6.33457e+01 1.89398e-04 DD step 3344999 load imb.: force 43.0% Step Time Lambda 3345000 66900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97564e+03 1.04564e+04 6.09426e+01 3.87827e+00 -8.74935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80331e+04 -1.77972e+04 -1.17827e+05 3.15828e+04 -8.62443e+04 Temperature Pressure (bar) Constr. rmsd 3.24368e+02 4.31841e+01 1.95026e-04 DD step 3345999 load imb.: force 44.4% Step Time Lambda 3346000 66920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15099e+03 1.03197e+04 3.99195e+01 6.54861e+00 -8.75528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72432e+04 -1.78603e+04 -1.17139e+05 3.10522e+04 -8.60869e+04 Temperature Pressure (bar) Constr. rmsd 3.18919e+02 -6.26025e+00 1.96642e-04 DD step 3346999 load imb.: force 48.0% Step Time Lambda 3347000 66940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15744e+03 1.04174e+04 2.46972e+01 2.10725e+00 -8.74172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73888e+04 -1.78458e+04 -1.17050e+05 3.08299e+04 -8.62202e+04 Temperature Pressure (bar) Constr. rmsd 3.16636e+02 -6.12557e+01 2.08281e-04 DD step 3347999 load imb.: force 42.7% Step Time Lambda 3348000 66960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07844e+03 1.05241e+04 2.99498e+01 2.58447e+00 -8.73207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80365e+04 -1.80282e+04 -1.17750e+05 3.10563e+04 -8.66940e+04 Temperature Pressure (bar) Constr. rmsd 3.18961e+02 4.09337e+01 2.09040e-04 DD step 3348999 load imb.: force 45.5% Step Time Lambda 3349000 66980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27005e+03 1.02062e+04 6.58711e+01 4.80461e+00 -8.72635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73437e+04 -1.78137e+04 -1.16874e+05 3.14190e+04 -8.54549e+04 Temperature Pressure (bar) Constr. rmsd 3.22687e+02 -1.34122e+01 1.97221e-04 DD step 3349999 load imb.: force 48.5% Step Time Lambda 3350000 67000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88503e+03 1.04152e+04 2.86370e+01 2.29592e+00 -8.78409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74059e+04 -1.77686e+04 -1.17684e+05 3.15674e+04 -8.61167e+04 Temperature Pressure (bar) Constr. rmsd 3.24210e+02 1.12712e+01 1.87386e-04 DD step 3350999 load imb.: force 41.8% Step Time Lambda 3351000 67020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98511e+03 1.01843e+04 3.97920e+01 7.79414e+00 -8.73361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70354e+04 -1.76904e+04 -1.16845e+05 3.06614e+04 -8.61835e+04 Temperature Pressure (bar) Constr. rmsd 3.14905e+02 -2.76864e+01 1.91358e-04 DD step 3351999 load imb.: force 45.3% Step Time Lambda 3352000 67040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20698e+03 1.02773e+04 3.56924e+01 4.95190e+00 -8.76777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76569e+04 -1.79137e+04 -1.17723e+05 3.11576e+04 -8.65657e+04 Temperature Pressure (bar) Constr. rmsd 3.20001e+02 -2.73490e+01 1.92320e-04 DD step 3352999 load imb.: force 43.8% Step Time Lambda 3353000 67060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87298e+03 1.05061e+04 2.83478e+01 4.42594e+00 -8.69161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76106e+04 -1.78125e+04 -1.16927e+05 3.13515e+04 -8.55758e+04 Temperature Pressure (bar) Constr. rmsd 3.21993e+02 -5.64460e+01 1.97468e-04 DD step 3353999 load imb.: force 45.7% Step Time Lambda 3354000 67080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16790e+03 1.03970e+04 3.35830e+01 8.22711e+00 -8.75054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76211e+04 -1.80500e+04 -1.17570e+05 3.12111e+04 -8.63586e+04 Temperature Pressure (bar) Constr. rmsd 3.20551e+02 -6.82530e+01 1.97478e-04 DD step 3354999 load imb.: force 46.1% Step Time Lambda 3355000 67100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04877e+03 1.05815e+04 2.68237e+01 6.96241e+00 -8.78322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80047e+04 -1.78788e+04 -1.18052e+05 3.13256e+04 -8.67261e+04 Temperature Pressure (bar) Constr. rmsd 3.21727e+02 6.46145e+01 1.99476e-04 DD step 3355999 load imb.: force 41.9% Step Time Lambda 3356000 67120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13996e+03 1.04517e+04 3.99419e+01 2.88242e+00 -8.75973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77026e+04 -1.78106e+04 -1.17476e+05 3.09311e+04 -8.65449e+04 Temperature Pressure (bar) Constr. rmsd 3.17676e+02 -1.64021e+01 1.91610e-04 DD step 3356999 load imb.: force 49.4% Step Time Lambda 3357000 67140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11036e+03 1.01962e+04 2.17943e+01 8.12454e+00 -8.75763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73446e+04 -1.77753e+04 -1.17360e+05 3.13221e+04 -8.60377e+04 Temperature Pressure (bar) Constr. rmsd 3.21691e+02 -3.08993e+01 1.91548e-04 DD step 3357999 load imb.: force 46.7% Step Time Lambda 3358000 67160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11264e+03 1.05719e+04 3.08194e+01 6.57577e+00 -8.71042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78322e+04 -1.80025e+04 -1.17217e+05 3.10882e+04 -8.61288e+04 Temperature Pressure (bar) Constr. rmsd 3.19288e+02 4.45410e+01 2.04008e-04 DD step 3358999 load imb.: force 45.3% Step Time Lambda 3359000 67180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86768e+03 1.03949e+04 5.35660e+01 9.31897e+00 -8.74092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73352e+04 -1.78064e+04 -1.17225e+05 3.14684e+04 -8.57569e+04 Temperature Pressure (bar) Constr. rmsd 3.23193e+02 -3.82381e+01 1.93450e-04 DD step 3359999 load imb.: force 46.1% Step Time Lambda 3360000 67200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18011e+03 1.03196e+04 2.97763e+01 4.47646e+00 -8.69559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78077e+04 -1.79987e+04 -1.17228e+05 3.12469e+04 -8.59814e+04 Temperature Pressure (bar) Constr. rmsd 3.20919e+02 -4.43449e+01 1.86268e-04 DD step 3360999 load imb.: force 50.9% Step Time Lambda 3361000 67220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90570e+03 1.04533e+04 4.41705e+01 8.07246e+00 -8.76150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73795e+04 -1.79226e+04 -1.17506e+05 3.07523e+04 -8.67536e+04 Temperature Pressure (bar) Constr. rmsd 3.15839e+02 -8.83045e+01 1.98237e-04 DD step 3361999 load imb.: force 47.3% Step Time Lambda 3362000 67240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16175e+03 1.04354e+04 4.55931e+01 1.02469e+01 -8.75735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74054e+04 -1.78134e+04 -1.17139e+05 3.08876e+04 -8.62518e+04 Temperature Pressure (bar) Constr. rmsd 3.17228e+02 7.19132e+01 1.94614e-04 DD step 3362999 load imb.: force 45.6% Step Time Lambda 3363000 67260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01720e+03 1.03341e+04 2.90610e+01 8.81011e+00 -8.80980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75716e+04 -1.78019e+04 -1.18082e+05 3.14941e+04 -8.65883e+04 Temperature Pressure (bar) Constr. rmsd 3.23457e+02 -9.04844e+01 1.99801e-04 DD step 3363999 load imb.: force 43.3% Step Time Lambda 3364000 67280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98709e+03 1.00994e+04 2.08789e+01 1.00032e+01 -8.69134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68525e+04 -1.76396e+04 -1.16288e+05 3.12676e+04 -8.50205e+04 Temperature Pressure (bar) Constr. rmsd 3.21131e+02 4.91140e+01 1.97325e-04 DD step 3364999 load imb.: force 49.6% Step Time Lambda 3365000 67300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25496e+03 1.02957e+04 3.28058e+01 1.41081e+01 -8.68980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74901e+04 -1.78237e+04 -1.16614e+05 3.08242e+04 -8.57901e+04 Temperature Pressure (bar) Constr. rmsd 3.16577e+02 -6.87932e+01 1.87752e-04 DD step 3365999 load imb.: force 44.7% Step Time Lambda 3366000 67320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01401e+03 1.02498e+04 3.56866e+01 2.77004e+00 -8.66057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79502e+04 -1.76161e+04 -1.16870e+05 3.12804e+04 -8.55894e+04 Temperature Pressure (bar) Constr. rmsd 3.21262e+02 4.09507e+01 2.07109e-04 DD step 3366999 load imb.: force 47.0% Step Time Lambda 3367000 67340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12224e+03 1.03497e+04 3.43222e+01 4.89519e+00 -8.72525e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77651e+04 -1.79041e+04 -1.17410e+05 3.13332e+04 -8.60773e+04 Temperature Pressure (bar) Constr. rmsd 3.21805e+02 -2.31056e+00 1.85642e-04 DD step 3367999 load imb.: force 45.0% Step Time Lambda 3368000 67360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06022e+03 1.05462e+04 2.18011e+01 7.85028e+00 -8.72116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74032e+04 -1.77756e+04 -1.16754e+05 3.12432e+04 -8.55111e+04 Temperature Pressure (bar) Constr. rmsd 3.20880e+02 -1.30994e+02 1.94948e-04 DD step 3368999 load imb.: force 44.9% Step Time Lambda 3369000 67380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27394e+03 1.02993e+04 4.24074e+01 4.96274e+00 -8.75874e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75121e+04 -1.78473e+04 -1.17326e+05 3.12199e+04 -8.61064e+04 Temperature Pressure (bar) Constr. rmsd 3.20641e+02 -1.29992e+00 1.92619e-04 DD step 3369999 load imb.: force 46.5% Step Time Lambda 3370000 67400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26202e+03 1.02662e+04 4.61956e+01 3.44047e+00 -8.71998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77303e+04 -1.78413e+04 -1.17194e+05 3.07702e+04 -8.64234e+04 Temperature Pressure (bar) Constr. rmsd 3.16023e+02 2.70946e+00 1.82690e-04 DD step 3370999 load imb.: force 44.3% Step Time Lambda 3371000 67420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97526e+03 1.03566e+04 5.34339e+01 4.45368e+00 -8.73605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76912e+04 -1.76838e+04 -1.17346e+05 3.11322e+04 -8.62135e+04 Temperature Pressure (bar) Constr. rmsd 3.19741e+02 2.33469e+01 2.05577e-04 DD step 3371999 load imb.: force 43.4% Step Time Lambda 3372000 67440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07380e+03 1.02075e+04 3.69478e+01 5.35592e+00 -8.73807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74834e+04 -1.78214e+04 -1.17362e+05 3.17469e+04 -8.56150e+04 Temperature Pressure (bar) Constr. rmsd 3.26054e+02 1.72451e+01 1.95792e-04 DD step 3372999 load imb.: force 46.3% Step Time Lambda 3373000 67460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40525e+03 1.03637e+04 3.32763e+01 5.83082e+00 -8.73282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79157e+04 -1.79005e+04 -1.17336e+05 3.11250e+04 -8.62112e+04 Temperature Pressure (bar) Constr. rmsd 3.19667e+02 1.23760e+02 1.90261e-04 DD step 3373999 load imb.: force 43.4% Step Time Lambda 3374000 67480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44245e+03 1.02378e+04 3.96248e+01 5.03233e+00 -8.72593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72504e+04 -1.79706e+04 -1.16755e+05 3.13511e+04 -8.54043e+04 Temperature Pressure (bar) Constr. rmsd 3.21989e+02 1.77976e+01 1.92255e-04 DD step 3374999 load imb.: force 40.8% Step Time Lambda 3375000 67500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07525e+03 1.01178e+04 7.08338e+01 4.46106e+00 -8.76276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73911e+04 -1.76812e+04 -1.17432e+05 3.10671e+04 -8.63645e+04 Temperature Pressure (bar) Constr. rmsd 3.19072e+02 4.83555e+01 1.93582e-04 DD step 3375999 load imb.: force 42.7% Step Time Lambda 3376000 67520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34849e+03 1.04321e+04 4.74648e+01 8.26883e+00 -8.72528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80453e+04 -1.81466e+04 -1.17608e+05 3.15123e+04 -8.60961e+04 Temperature Pressure (bar) Constr. rmsd 3.23644e+02 5.64785e+01 2.02040e-04 DD step 3376999 load imb.: force 46.6% Step Time Lambda 3377000 67540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09923e+03 1.02523e+04 6.31957e+01 8.35653e+00 -8.79203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76283e+04 -1.79346e+04 -1.18060e+05 3.14976e+04 -8.65625e+04 Temperature Pressure (bar) Constr. rmsd 3.23493e+02 8.92871e+00 1.94238e-04 DD step 3377999 load imb.: force 47.0% Step Time Lambda 3378000 67560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19254e+03 1.01928e+04 4.11205e+01 5.95551e+00 -8.73328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70972e+04 -1.78335e+04 -1.16831e+05 3.10412e+04 -8.57898e+04 Temperature Pressure (bar) Constr. rmsd 3.18806e+02 -1.41341e+01 1.88602e-04 DD step 3378999 load imb.: force 52.8% Step Time Lambda 3379000 67580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14770e+03 1.03526e+04 2.62991e+01 6.03064e+00 -8.72928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75971e+04 -1.78729e+04 -1.17230e+05 3.15360e+04 -8.56942e+04 Temperature Pressure (bar) Constr. rmsd 3.23888e+02 -4.17356e+01 1.99990e-04 DD step 3379999 load imb.: force 46.7% Step Time Lambda 3380000 67600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28624e+03 1.01581e+04 4.31863e+01 1.50218e+00 -8.74876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72097e+04 -1.78481e+04 -1.17056e+05 3.12140e+04 -8.58423e+04 Temperature Pressure (bar) Constr. rmsd 3.20581e+02 -1.80324e+01 1.82115e-04 DD step 3380999 load imb.: force 45.4% Step Time Lambda 3381000 67620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31580e+03 1.02197e+04 2.63747e+01 3.03609e+00 -8.70437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73612e+04 -1.79291e+04 -1.16769e+05 3.11604e+04 -8.56088e+04 Temperature Pressure (bar) Constr. rmsd 3.20030e+02 4.36396e+00 1.93520e-04 DD step 3381999 load imb.: force 42.8% Step Time Lambda 3382000 67640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04038e+03 1.01586e+04 3.56999e+01 7.54959e+00 -8.72897e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73636e+04 -1.78240e+04 -1.17235e+05 3.17603e+04 -8.54748e+04 Temperature Pressure (bar) Constr. rmsd 3.26192e+02 -1.69693e+01 1.99985e-04 DD step 3382999 load imb.: force 43.4% Step Time Lambda 3383000 67660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94839e+03 1.05260e+04 2.53340e+01 1.35748e+01 -8.75191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75035e+04 -1.78220e+04 -1.17331e+05 3.16305e+04 -8.57007e+04 Temperature Pressure (bar) Constr. rmsd 3.24859e+02 -3.15085e+01 2.05043e-04 DD step 3383999 load imb.: force 44.8% Step Time Lambda 3384000 67680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26312e+03 1.04382e+04 2.71260e+01 1.42571e+00 -8.79409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79776e+04 -1.80252e+04 -1.18214e+05 3.07633e+04 -8.74507e+04 Temperature Pressure (bar) Constr. rmsd 3.15951e+02 -3.47895e+01 1.82163e-04 DD step 3384999 load imb.: force 45.3% Step Time Lambda 3385000 67700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15122e+03 9.95650e+03 3.49235e+01 4.89366e+00 -8.72331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71428e+04 -1.76301e+04 -1.16858e+05 3.12747e+04 -8.55838e+04 Temperature Pressure (bar) Constr. rmsd 3.21204e+02 -4.00852e+01 2.14417e-04 DD step 3385999 load imb.: force 44.8% Step Time Lambda 3386000 67720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96392e+03 1.01766e+04 3.79171e+01 9.47066e+00 -8.77437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71890e+04 -1.76777e+04 -1.17422e+05 3.12370e+04 -8.61855e+04 Temperature Pressure (bar) Constr. rmsd 3.20817e+02 -8.87691e+00 1.89795e-04 DD step 3386999 load imb.: force 46.1% Step Time Lambda 3387000 67740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26420e+03 1.02862e+04 3.20055e+01 1.83186e+00 -8.76628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78795e+04 -1.78823e+04 -1.17840e+05 3.09092e+04 -8.69311e+04 Temperature Pressure (bar) Constr. rmsd 3.17450e+02 3.10315e+01 1.88117e-04 DD step 3387999 load imb.: force 45.7% Step Time Lambda 3388000 67760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05197e+03 1.03781e+04 3.76628e+01 3.78587e+00 -8.74739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74122e+04 -1.78110e+04 -1.17226e+05 3.14590e+04 -8.57665e+04 Temperature Pressure (bar) Constr. rmsd 3.23097e+02 9.68160e+00 2.07466e-04 DD step 3388999 load imb.: force 43.5% Step Time Lambda 3389000 67780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14005e+03 1.03068e+04 2.57165e+01 1.50596e+00 -8.76695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74957e+04 -1.79115e+04 -1.17603e+05 3.08857e+04 -8.67170e+04 Temperature Pressure (bar) Constr. rmsd 3.17209e+02 -4.81192e+01 1.99623e-04 DD step 3389999 load imb.: force 44.1% Step Time Lambda 3390000 67800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38057e+03 1.03624e+04 3.34855e+01 4.62938e+00 -8.72049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77706e+04 -1.79926e+04 -1.17187e+05 3.14424e+04 -8.57446e+04 Temperature Pressure (bar) Constr. rmsd 3.22927e+02 2.19485e+01 2.22913e-04 DD step 3390999 load imb.: force 43.9% Step Time Lambda 3391000 67820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00504e+03 1.03544e+04 2.39388e+01 3.93352e+00 -8.71132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78361e+04 -1.78591e+04 -1.17421e+05 3.10494e+04 -8.63717e+04 Temperature Pressure (bar) Constr. rmsd 3.18890e+02 8.39951e+01 1.96078e-04 DD step 3391999 load imb.: force 42.4% Step Time Lambda 3392000 67840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06843e+03 1.02560e+04 4.08772e+01 3.34542e+00 -8.77080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72880e+04 -1.78552e+04 -1.17483e+05 3.14862e+04 -8.59963e+04 Temperature Pressure (bar) Constr. rmsd 3.23377e+02 -3.12080e+01 1.89494e-04 DD step 3392999 load imb.: force 45.1% Step Time Lambda 3393000 67860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03746e+03 1.01136e+04 2.70789e+01 3.87880e+00 -8.75866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70659e+04 -1.76677e+04 -1.17138e+05 3.13016e+04 -8.58366e+04 Temperature Pressure (bar) Constr. rmsd 3.21480e+02 -3.77812e+01 1.94285e-04 DD step 3393999 load imb.: force 44.2% Step Time Lambda 3394000 67880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98687e+03 1.01810e+04 3.37780e+01 1.24591e+00 -8.77839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76419e+04 -1.77380e+04 -1.17961e+05 3.13574e+04 -8.66036e+04 Temperature Pressure (bar) Constr. rmsd 3.22053e+02 1.03051e+01 1.97215e-04 DD step 3394999 load imb.: force 45.8% Step Time Lambda 3395000 67900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06292e+03 1.03063e+04 2.60267e+01 8.38653e+00 -8.70154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74119e+04 -1.79179e+04 -1.16942e+05 3.11581e+04 -8.57835e+04 Temperature Pressure (bar) Constr. rmsd 3.20007e+02 3.15059e+01 2.00779e-04 DD step 3395999 load imb.: force 44.5% Step Time Lambda 3396000 67920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11009e+03 1.01785e+04 4.02579e+01 4.28455e+00 -8.70906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75706e+04 -1.78548e+04 -1.17183e+05 3.10568e+04 -8.61260e+04 Temperature Pressure (bar) Constr. rmsd 3.18967e+02 -4.01891e+01 2.09586e-04 DD step 3396999 load imb.: force 42.9% Step Time Lambda 3397000 67940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24092e+03 1.03924e+04 2.71267e+01 1.59130e+00 -8.78840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76813e+04 -1.77564e+04 -1.17660e+05 3.12931e+04 -8.63665e+04 Temperature Pressure (bar) Constr. rmsd 3.21393e+02 8.62554e+01 1.83843e-04 DD step 3397999 load imb.: force 44.4% Step Time Lambda 3398000 67960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09257e+03 1.04069e+04 4.69345e+01 4.00773e+00 -8.69082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70187e+04 -1.78301e+04 -1.16207e+05 3.09935e+04 -8.52130e+04 Temperature Pressure (bar) Constr. rmsd 3.18316e+02 -9.38893e+01 1.98266e-04 DD step 3398999 load imb.: force 42.3% Step Time Lambda 3399000 67980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01185e+03 1.00258e+04 4.41376e+01 4.63312e+00 -8.73731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70897e+04 -1.76174e+04 -1.16994e+05 3.12472e+04 -8.57465e+04 Temperature Pressure (bar) Constr. rmsd 3.20922e+02 -3.92754e+01 1.87485e-04 DD step 3399999 load imb.: force 45.1% Step Time Lambda 3400000 68000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06405e+03 1.02104e+04 4.53202e+01 1.47015e+00 -8.75205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73399e+04 -1.76783e+04 -1.17218e+05 3.11744e+04 -8.60432e+04 Temperature Pressure (bar) Constr. rmsd 3.20174e+02 1.18325e+01 1.97872e-04 DD step 3400999 load imb.: force 45.5% Step Time Lambda 3401000 68020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96448e+03 1.00508e+04 1.59591e+01 2.29811e+00 -8.69296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66942e+04 -1.76406e+04 -1.16231e+05 3.14211e+04 -8.48099e+04 Temperature Pressure (bar) Constr. rmsd 3.22707e+02 2.51589e+01 1.91834e-04 DD step 3401999 load imb.: force 44.6% Step Time Lambda 3402000 68040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96291e+03 1.04537e+04 2.81806e+01 5.69945e+00 -8.72316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75017e+04 -1.78752e+04 -1.17158e+05 3.07819e+04 -8.63762e+04 Temperature Pressure (bar) Constr. rmsd 3.16143e+02 -3.14938e+01 2.05341e-04 DD step 3402999 load imb.: force 44.5% Step Time Lambda 3403000 68060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04378e+03 1.04383e+04 4.75925e+01 5.46339e+00 -8.74555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74521e+04 -1.78249e+04 -1.17197e+05 3.13310e+04 -8.58664e+04 Temperature Pressure (bar) Constr. rmsd 3.21782e+02 4.87793e+01 2.10993e-04 DD step 3403999 load imb.: force 43.4% Step Time Lambda 3404000 68080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00345e+03 1.04099e+04 3.30963e+01 3.08974e+00 -8.74029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76517e+04 -1.78261e+04 -1.17431e+05 3.17504e+04 -8.56808e+04 Temperature Pressure (bar) Constr. rmsd 3.26090e+02 -2.90968e+00 1.99930e-04 DD step 3404999 load imb.: force 42.6% Step Time Lambda 3405000 68100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32555e+03 1.04588e+04 3.31824e+01 3.76367e+00 -8.73065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78680e+04 -1.80010e+04 -1.17354e+05 3.11422e+04 -8.62121e+04 Temperature Pressure (bar) Constr. rmsd 3.19843e+02 -2.00579e+01 1.87851e-04 DD step 3405999 load imb.: force 44.1% Step Time Lambda 3406000 68120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99656e+03 1.04394e+04 3.51891e+01 1.93293e+00 -8.70482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73057e+04 -1.78339e+04 -1.16715e+05 3.14473e+04 -8.52674e+04 Temperature Pressure (bar) Constr. rmsd 3.22977e+02 -1.09449e-01 1.96040e-04 DD step 3406999 load imb.: force 45.2% Step Time Lambda 3407000 68140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31314e+03 1.04844e+04 5.12860e+01 2.70145e+00 -8.73913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74034e+04 -1.79181e+04 -1.16861e+05 3.14218e+04 -8.54395e+04 Temperature Pressure (bar) Constr. rmsd 3.22715e+02 3.54983e+01 1.78520e-04 DD step 3407999 load imb.: force 47.1% Step Time Lambda 3408000 68160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11670e+03 1.02702e+04 2.97910e+01 1.46517e+01 -8.70043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79451e+04 -1.78755e+04 -1.17394e+05 3.13813e+04 -8.60122e+04 Temperature Pressure (bar) Constr. rmsd 3.22299e+02 -8.22568e+01 1.95728e-04 DD step 3408999 load imb.: force 45.2% Step Time Lambda 3409000 68180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11512e+03 1.02077e+04 2.90611e+01 7.18796e-01 -8.72504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69496e+04 -1.77838e+04 -1.16631e+05 3.07099e+04 -8.59213e+04 Temperature Pressure (bar) Constr. rmsd 3.15403e+02 -2.66121e+01 1.80293e-04 DD step 3409999 load imb.: force 43.9% Step Time Lambda 3410000 68200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15259e+03 1.02479e+04 3.95664e+01 3.51840e+00 -8.77356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72676e+04 -1.77322e+04 -1.17292e+05 3.12257e+04 -8.60661e+04 Temperature Pressure (bar) Constr. rmsd 3.20701e+02 9.61229e+01 1.94625e-04 DD step 3410999 load imb.: force 45.9% Step Time Lambda 3411000 68220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93246e+03 1.02888e+04 2.67910e+01 2.03664e+00 -8.69390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75712e+04 -1.77915e+04 -1.17052e+05 3.14300e+04 -8.56216e+04 Temperature Pressure (bar) Constr. rmsd 3.22799e+02 1.68006e+01 2.01383e-04 DD step 3411999 load imb.: force 49.6% Step Time Lambda 3412000 68240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98401e+03 1.04163e+04 3.26337e+01 7.52620e+00 -8.75338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77401e+04 -1.78934e+04 -1.17727e+05 3.12398e+04 -8.64871e+04 Temperature Pressure (bar) Constr. rmsd 3.20846e+02 -7.02359e+01 1.96391e-04 DD step 3412999 load imb.: force 43.9% Step Time Lambda 3413000 68260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36768e+03 1.02695e+04 4.83648e+01 4.60545e+00 -8.76564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70960e+04 -1.79172e+04 -1.16979e+05 3.18133e+04 -8.51662e+04 Temperature Pressure (bar) Constr. rmsd 3.26735e+02 -3.51584e+01 1.97002e-04 DD step 3413999 load imb.: force 47.0% Step Time Lambda 3414000 68280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06792e+03 1.02711e+04 4.79252e+01 3.79766e+00 -8.76694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72257e+04 -1.78409e+04 -1.17345e+05 3.16220e+04 -8.57233e+04 Temperature Pressure (bar) Constr. rmsd 3.24771e+02 -8.83869e+00 1.97963e-04 DD step 3414999 load imb.: force 44.3% Step Time Lambda 3415000 68300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03509e+03 1.03210e+04 5.40596e+01 6.80661e+00 -8.73461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74996e+04 -1.77746e+04 -1.17203e+05 3.09985e+04 -8.62049e+04 Temperature Pressure (bar) Constr. rmsd 3.18367e+02 -1.12210e+02 2.02262e-04 DD step 3415999 load imb.: force 50.6% Step Time Lambda 3416000 68320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10070e+03 1.02904e+04 1.68879e+01 3.62142e+00 -8.76587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77009e+04 -1.78007e+04 -1.17749e+05 3.12385e+04 -8.65102e+04 Temperature Pressure (bar) Constr. rmsd 3.20833e+02 6.98549e+00 1.98240e-04 DD step 3416999 load imb.: force 42.4% Step Time Lambda 3417000 68340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16566e+03 1.02548e+04 4.00332e+01 5.57255e+00 -8.73393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72641e+04 -1.77895e+04 -1.16927e+05 3.15291e+04 -8.53978e+04 Temperature Pressure (bar) Constr. rmsd 3.23817e+02 1.57576e+01 2.05028e-04 DD step 3417999 load imb.: force 44.5% Step Time Lambda 3418000 68360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34436e+03 1.01319e+04 2.21641e+01 2.13512e+00 -8.84215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74054e+04 -1.79296e+04 -1.18256e+05 3.13622e+04 -8.68938e+04 Temperature Pressure (bar) Constr. rmsd 3.22103e+02 -3.52843e+01 1.90937e-04 DD step 3418999 load imb.: force 44.9% Step Time Lambda 3419000 68380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26246e+03 1.04104e+04 5.66137e+01 1.71919e+01 -8.75982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77340e+04 -1.78595e+04 -1.17445e+05 3.13311e+04 -8.61138e+04 Temperature Pressure (bar) Constr. rmsd 3.21784e+02 -3.43287e+01 1.95629e-04 DD step 3419999 load imb.: force 49.7% Step Time Lambda 3420000 68400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.52366e+03 1.03449e+04 3.77896e+01 5.87751e+00 -8.81823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76762e+04 -1.81343e+04 -1.18081e+05 3.12550e+04 -8.68255e+04 Temperature Pressure (bar) Constr. rmsd 3.21002e+02 -6.14837e+00 1.82584e-04 DD step 3420999 load imb.: force 46.8% Step Time Lambda 3421000 68420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20668e+03 1.04482e+04 3.89801e+01 5.71148e+00 -8.71184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77958e+04 -1.79494e+04 -1.17164e+05 3.12895e+04 -8.58745e+04 Temperature Pressure (bar) Constr. rmsd 3.21356e+02 2.56113e+01 1.93287e-04 DD step 3421999 load imb.: force 41.0% Step Time Lambda 3422000 68440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15384e+03 1.03987e+04 1.66659e+01 3.67700e+00 -8.70683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77422e+04 -1.79232e+04 -1.17161e+05 3.10208e+04 -8.61401e+04 Temperature Pressure (bar) Constr. rmsd 3.18596e+02 -4.43723e+01 2.01860e-04 DD step 3422999 load imb.: force 45.1% Step Time Lambda 3423000 68460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15275e+03 1.05008e+04 2.94414e+01 1.04442e+01 -8.80367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75919e+04 -1.77203e+04 -1.17655e+05 3.10408e+04 -8.66146e+04 Temperature Pressure (bar) Constr. rmsd 3.18802e+02 4.45329e+01 1.98710e-04 DD step 3423999 load imb.: force 50.8% Step Time Lambda 3424000 68480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23393e+03 1.03242e+04 3.57946e+01 4.65178e+00 -8.76240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73901e+04 -1.79489e+04 -1.17364e+05 3.17701e+04 -8.55943e+04 Temperature Pressure (bar) Constr. rmsd 3.26292e+02 -4.31555e+00 1.88986e-04 DD step 3424999 load imb.: force 44.0% Step Time Lambda 3425000 68500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11234e+03 1.02875e+04 2.08640e+01 1.13834e+00 -8.79941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76469e+04 -1.77174e+04 -1.17936e+05 3.13452e+04 -8.65912e+04 Temperature Pressure (bar) Constr. rmsd 3.21928e+02 5.11733e+01 1.97692e-04 DD step 3425999 load imb.: force 44.1% Step Time Lambda 3426000 68520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13065e+03 1.01811e+04 1.81989e+01 1.09025e+00 -8.74317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70191e+04 -1.77950e+04 -1.16915e+05 3.11499e+04 -8.57649e+04 Temperature Pressure (bar) Constr. rmsd 3.19923e+02 -5.84330e+01 2.03479e-04 DD step 3426999 load imb.: force 45.9% Step Time Lambda 3427000 68540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32196e+03 1.04407e+04 3.17278e+01 6.59041e+00 -8.71354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74692e+04 -1.80202e+04 -1.16824e+05 3.08785e+04 -8.59453e+04 Temperature Pressure (bar) Constr. rmsd 3.17135e+02 -8.14474e+01 1.92055e-04 DD step 3427999 load imb.: force 47.6% Step Time Lambda 3428000 68560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11366e+03 1.06193e+04 4.34759e+01 4.37977e+00 -8.78619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80423e+04 -1.78855e+04 -1.18009e+05 3.11723e+04 -8.68367e+04 Temperature Pressure (bar) Constr. rmsd 3.20152e+02 5.63903e+01 1.87800e-04 DD step 3428999 load imb.: force 44.7% Step Time Lambda 3429000 68580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32579e+03 1.03765e+04 3.18280e+01 1.66057e+00 -8.74783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74405e+04 -1.79264e+04 -1.17110e+05 3.11876e+04 -8.59219e+04 Temperature Pressure (bar) Constr. rmsd 3.20310e+02 -3.19706e+00 1.89439e-04 DD step 3429999 load imb.: force 44.0% Step Time Lambda 3430000 68600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11856e+03 1.01637e+04 2.85139e+01 2.01796e+00 -8.73951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70051e+04 -1.77112e+04 -1.16799e+05 3.15133e+04 -8.52853e+04 Temperature Pressure (bar) Constr. rmsd 3.23654e+02 5.72699e+01 1.99732e-04 DD step 3430999 load imb.: force 41.8% Step Time Lambda 3431000 68620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97853e+03 1.00120e+04 5.24566e+01 8.32148e+00 -8.71495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69186e+04 -1.76011e+04 -1.16618e+05 3.12542e+04 -8.53636e+04 Temperature Pressure (bar) Constr. rmsd 3.20993e+02 7.46351e+01 1.98364e-04 DD step 3431999 load imb.: force 45.4% Step Time Lambda 3432000 68640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13216e+03 1.02136e+04 3.14306e+01 2.38209e+00 -8.78585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77338e+04 -1.78238e+04 -1.18037e+05 3.05693e+04 -8.74672e+04 Temperature Pressure (bar) Constr. rmsd 3.13960e+02 6.46708e+01 1.94099e-04 DD step 3432999 load imb.: force 45.2% Step Time Lambda 3433000 68660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98244e+03 1.03057e+04 3.79492e+01 3.54201e+00 -8.72560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76028e+04 -1.75844e+04 -1.17114e+05 3.11606e+04 -8.59529e+04 Temperature Pressure (bar) Constr. rmsd 3.20032e+02 6.85464e+01 1.96044e-04 DD step 3433999 load imb.: force 43.4% Step Time Lambda 3434000 68680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14084e+03 1.01317e+04 2.55639e+01 1.62648e+00 -8.73977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78153e+04 -1.79402e+04 -1.17854e+05 3.13467e+04 -8.65069e+04 Temperature Pressure (bar) Constr. rmsd 3.21944e+02 5.49194e+01 1.91627e-04 DD step 3434999 load imb.: force 44.3% Step Time Lambda 3435000 68700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95032e+03 1.01710e+04 3.32640e+01 3.82402e+00 -8.75129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72297e+04 -1.78632e+04 -1.17447e+05 3.09638e+04 -8.64836e+04 Temperature Pressure (bar) Constr. rmsd 3.18011e+02 -3.89875e+01 1.90730e-04 DD step 3435999 load imb.: force 44.4% Step Time Lambda 3436000 68720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09445e+03 1.04381e+04 3.95679e+01 5.31043e+00 -8.77706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74881e+04 -1.79422e+04 -1.17624e+05 3.14494e+04 -8.61741e+04 Temperature Pressure (bar) Constr. rmsd 3.22998e+02 -3.99181e+01 1.92873e-04 DD step 3436999 load imb.: force 49.4% Step Time Lambda 3437000 68740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09183e+03 1.02594e+04 4.83717e+01 3.85022e+00 -8.79304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72319e+04 -1.77963e+04 -1.17555e+05 3.14319e+04 -8.61231e+04 Temperature Pressure (bar) Constr. rmsd 3.22819e+02 -5.97434e+01 1.89719e-04 DD step 3437999 load imb.: force 44.2% Step Time Lambda 3438000 68760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10623e+03 1.01210e+04 2.89188e+01 4.15270e+00 -8.70802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76800e+04 -1.78235e+04 -1.17323e+05 3.12120e+04 -8.61113e+04 Temperature Pressure (bar) Constr. rmsd 3.20560e+02 2.45392e+00 2.00323e-04 DD step 3438999 load imb.: force 43.5% Step Time Lambda 3439000 68780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00986e+03 1.02744e+04 5.17213e+01 1.36131e+00 -8.83409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76873e+04 -1.78496e+04 -1.18540e+05 3.10476e+04 -8.74929e+04 Temperature Pressure (bar) Constr. rmsd 3.18871e+02 -1.29526e+00 1.95233e-04 DD step 3439999 load imb.: force 43.3% Step Time Lambda 3440000 68800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87649e+03 1.00313e+04 3.37630e+01 8.78358e+00 -8.73152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73308e+04 -1.78299e+04 -1.17526e+05 3.11922e+04 -8.63335e+04 Temperature Pressure (bar) Constr. rmsd 3.20356e+02 3.75471e+01 1.94942e-04 DD step 3440999 load imb.: force 46.5% Step Time Lambda 3441000 68820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93071e+03 1.02615e+04 4.49217e+01 3.07867e+00 -8.74062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78597e+04 -1.76604e+04 -1.17686e+05 3.08137e+04 -8.68723e+04 Temperature Pressure (bar) Constr. rmsd 3.16469e+02 6.69845e+01 1.91552e-04 DD step 3441999 load imb.: force 45.5% Step Time Lambda 3442000 68840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07903e+03 1.01487e+04 2.10253e+01 2.87310e+00 -8.80861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66769e+04 -1.76842e+04 -1.17196e+05 3.09867e+04 -8.62089e+04 Temperature Pressure (bar) Constr. rmsd 3.18246e+02 -6.11279e+01 2.02965e-04 DD step 3442999 load imb.: force 40.7% Step Time Lambda 3443000 68860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21095e+03 1.03905e+04 2.59059e+01 3.41853e+00 -8.80518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76317e+04 -1.78182e+04 -1.17871e+05 3.09725e+04 -8.68985e+04 Temperature Pressure (bar) Constr. rmsd 3.18101e+02 -6.91270e+01 1.98273e-04 DD step 3443999 load imb.: force 45.3% Step Time Lambda 3444000 68880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98160e+03 1.03800e+04 2.70074e+01 3.33376e+00 -8.73394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79871e+04 -1.77771e+04 -1.17712e+05 3.13504e+04 -8.63612e+04 Temperature Pressure (bar) Constr. rmsd 3.21982e+02 -1.31272e+02 2.13265e-04 DD step 3444999 load imb.: force 43.4% Step Time Lambda 3445000 68900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22462e+03 1.03083e+04 3.82068e+01 7.05657e+00 -8.71061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81373e+04 -1.78372e+04 -1.17502e+05 3.11162e+04 -8.63863e+04 Temperature Pressure (bar) Constr. rmsd 3.19576e+02 1.88867e+01 1.87165e-04 DD step 3445999 load imb.: force 45.4% Step Time Lambda 3446000 68920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03773e+03 1.02093e+04 3.11103e+01 2.13726e+00 -8.69448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72372e+04 -1.77294e+04 -1.16631e+05 3.10847e+04 -8.55464e+04 Temperature Pressure (bar) Constr. rmsd 3.19252e+02 -8.02231e+01 1.93630e-04 DD step 3446999 load imb.: force 43.4% Step Time Lambda 3447000 68940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90819e+03 1.03822e+04 3.27715e+01 2.29805e+00 -8.73173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77906e+04 -1.78172e+04 -1.17600e+05 3.17104e+04 -8.58894e+04 Temperature Pressure (bar) Constr. rmsd 3.25679e+02 5.78090e+01 2.07500e-04 DD step 3447999 load imb.: force 43.3% Step Time Lambda 3448000 68960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12754e+03 1.04045e+04 3.25135e+01 5.61515e+00 -8.80175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71484e+04 -1.76966e+04 -1.17292e+05 3.12527e+04 -8.60396e+04 Temperature Pressure (bar) Constr. rmsd 3.20978e+02 1.16086e+01 1.86632e-04 DD step 3448999 load imb.: force 44.1% Step Time Lambda 3449000 68980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19485e+03 1.02870e+04 4.64989e+01 2.27885e+00 -8.72720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78518e+04 -1.78059e+04 -1.17399e+05 3.14876e+04 -8.59113e+04 Temperature Pressure (bar) Constr. rmsd 3.23391e+02 1.26743e+02 1.93828e-04 DD step 3449999 load imb.: force 46.4% Step Time Lambda 3450000 69000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25927e+03 1.04815e+04 4.23636e+01 4.31415e+00 -8.73988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74661e+04 -1.79734e+04 -1.17051e+05 3.12563e+04 -8.57946e+04 Temperature Pressure (bar) Constr. rmsd 3.21015e+02 -2.73244e+00 1.84008e-04 DD step 3450999 load imb.: force 47.6% Step Time Lambda 3451000 69020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08444e+03 1.03637e+04 3.20976e+01 3.78546e+00 -8.78718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80084e+04 -1.79772e+04 -1.18373e+05 3.07455e+04 -8.76279e+04 Temperature Pressure (bar) Constr. rmsd 3.15769e+02 4.40248e+01 1.90548e-04 DD step 3451999 load imb.: force 47.0% Step Time Lambda 3452000 69040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27571e+03 1.01992e+04 2.19713e+01 5.31947e+00 -8.78349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72297e+04 -1.77498e+04 -1.17312e+05 3.10970e+04 -8.62152e+04 Temperature Pressure (bar) Constr. rmsd 3.19379e+02 4.34292e+01 1.90351e-04 DD step 3452999 load imb.: force 45.5% Step Time Lambda 3453000 69060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99341e+03 1.02352e+04 2.15746e+01 1.67969e+00 -8.67479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78775e+04 -1.77694e+04 -1.17143e+05 3.11466e+04 -8.59964e+04 Temperature Pressure (bar) Constr. rmsd 3.19888e+02 6.07473e+01 1.94452e-04 DD step 3453999 load imb.: force 43.8% Step Time Lambda 3454000 69080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21496e+03 1.03638e+04 2.70795e+01 1.84247e+00 -8.79551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72774e+04 -1.77917e+04 -1.17417e+05 3.12730e+04 -8.61436e+04 Temperature Pressure (bar) Constr. rmsd 3.21186e+02 -3.52066e+01 2.04272e-04 DD step 3454999 load imb.: force 46.1% Step Time Lambda 3455000 69100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20284e+03 1.01068e+04 3.07397e+01 9.03017e+00 -8.81142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72524e+04 -1.76633e+04 -1.17681e+05 3.12388e+04 -8.64417e+04 Temperature Pressure (bar) Constr. rmsd 3.20836e+02 -1.26149e+01 1.98520e-04 DD step 3455999 load imb.: force 42.4% Step Time Lambda 3456000 69120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00406e+03 1.01045e+04 3.25771e+01 1.31241e+00 -8.72187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77321e+04 -1.77199e+04 -1.17528e+05 3.05808e+04 -8.69474e+04 Temperature Pressure (bar) Constr. rmsd 3.14077e+02 1.80428e+01 1.76412e-04 DD step 3456999 load imb.: force 44.6% Step Time Lambda 3457000 69140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25109e+03 1.02379e+04 2.97106e+01 6.18534e+00 -8.77001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76903e+04 -1.79209e+04 -1.17786e+05 3.10621e+04 -8.67243e+04 Temperature Pressure (bar) Constr. rmsd 3.19021e+02 -1.46613e+01 1.99105e-04 DD step 3457999 load imb.: force 46.8% Step Time Lambda 3458000 69160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81094e+03 1.05420e+04 3.42146e+01 3.59746e+00 -8.73046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80340e+04 -1.77853e+04 -1.17733e+05 3.13080e+04 -8.64251e+04 Temperature Pressure (bar) Constr. rmsd 3.21546e+02 1.32304e+01 1.98163e-04 DD step 3458999 load imb.: force 42.1% Step Time Lambda 3459000 69180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06638e+03 1.02809e+04 3.29865e+01 7.58909e+00 -8.73722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74435e+04 -1.77929e+04 -1.17221e+05 3.10714e+04 -8.61493e+04 Temperature Pressure (bar) Constr. rmsd 3.19116e+02 -7.01076e+01 1.85433e-04 DD step 3459999 load imb.: force 44.0% Step Time Lambda 3460000 69200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11431e+03 1.02397e+04 4.28462e+01 7.41083e+00 -8.81381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70809e+04 -1.76982e+04 -1.17513e+05 3.12750e+04 -8.62380e+04 Temperature Pressure (bar) Constr. rmsd 3.21207e+02 3.33555e+00 2.05477e-04 DD step 3460999 load imb.: force 41.8% Step Time Lambda 3461000 69220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10003e+03 1.02495e+04 3.37777e+01 5.32931e+00 -8.76053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76255e+04 -1.78250e+04 -1.17667e+05 3.11883e+04 -8.64788e+04 Temperature Pressure (bar) Constr. rmsd 3.20317e+02 -3.44940e+00 1.81803e-04 DD step 3461999 load imb.: force 43.4% Step Time Lambda 3462000 69240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05359e+03 1.02859e+04 5.10265e+01 3.28253e+00 -8.79938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72491e+04 -1.78275e+04 -1.17677e+05 3.13460e+04 -8.63306e+04 Temperature Pressure (bar) Constr. rmsd 3.21937e+02 -2.75556e-01 1.98800e-04 DD step 3462999 load imb.: force 45.1% Step Time Lambda 3463000 69260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08575e+03 1.02654e+04 5.02905e+01 3.36710e+00 -8.69774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76444e+04 -1.77674e+04 -1.16984e+05 3.23055e+04 -8.46788e+04 Temperature Pressure (bar) Constr. rmsd 3.31791e+02 8.79816e+01 1.91718e-04 DD step 3463999 load imb.: force 42.2% Step Time Lambda 3464000 69280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94938e+03 1.03812e+04 4.73213e+01 4.06685e+00 -8.69964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74606e+04 -1.77525e+04 -1.16828e+05 3.12346e+04 -8.55930e+04 Temperature Pressure (bar) Constr. rmsd 3.20792e+02 3.10304e+00 1.95377e-04 DD step 3464999 load imb.: force 45.0% Step Time Lambda 3465000 69300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83568e+03 1.03287e+04 5.56806e+01 1.64753e+00 -8.71770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78439e+04 -1.78121e+04 -1.17611e+05 3.11961e+04 -8.64152e+04 Temperature Pressure (bar) Constr. rmsd 3.20397e+02 3.13582e+01 2.08893e-04 DD step 3465999 load imb.: force 45.1% Step Time Lambda 3466000 69320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05640e+03 1.03585e+04 6.14138e+01 2.52010e+00 -8.83903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68492e+04 -1.78656e+04 -1.17626e+05 3.07633e+04 -8.68630e+04 Temperature Pressure (bar) Constr. rmsd 3.15952e+02 -9.45564e+01 1.92302e-04 DD step 3466999 load imb.: force 44.5% Step Time Lambda 3467000 69340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02554e+03 1.05812e+04 4.11907e+01 1.01282e+01 -8.77087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73839e+04 -1.78848e+04 -1.17319e+05 3.11089e+04 -8.62103e+04 Temperature Pressure (bar) Constr. rmsd 3.19502e+02 4.16119e+01 2.01198e-04 DD step 3467999 load imb.: force 48.0% Step Time Lambda 3468000 69360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99443e+03 1.02531e+04 3.57517e+01 1.99466e+00 -8.76330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71115e+04 -1.78202e+04 -1.17279e+05 3.09253e+04 -8.63542e+04 Temperature Pressure (bar) Constr. rmsd 3.17615e+02 -1.03898e+01 1.88306e-04 DD step 3468999 load imb.: force 41.5% Step Time Lambda 3469000 69380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37342e+03 1.04300e+04 5.42614e+01 7.93826e+00 -8.77962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81915e+04 -1.81442e+04 -1.18266e+05 3.15998e+04 -8.66665e+04 Temperature Pressure (bar) Constr. rmsd 3.24543e+02 4.23865e+01 1.84479e-04 DD step 3469999 load imb.: force 45.1% Step Time Lambda 3470000 69400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93551e+03 1.04646e+04 5.12708e+01 3.53912e+00 -8.78772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74253e+04 -1.76825e+04 -1.17530e+05 3.13150e+04 -8.62151e+04 Temperature Pressure (bar) Constr. rmsd 3.21618e+02 7.90717e+01 2.01178e-04 DD step 3470999 load imb.: force 44.8% Step Time Lambda 3471000 69420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20546e+03 1.02406e+04 4.49096e+01 6.83600e+00 -8.70075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72718e+04 -1.77286e+04 -1.16510e+05 3.16711e+04 -8.48390e+04 Temperature Pressure (bar) Constr. rmsd 3.25275e+02 -4.33190e+01 1.99419e-04 DD step 3471999 load imb.: force 46.2% Step Time Lambda 3472000 69440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34727e+03 1.01358e+04 5.78646e+01 4.49198e+00 -8.71252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79290e+04 -1.79733e+04 -1.17482e+05 3.11633e+04 -8.63189e+04 Temperature Pressure (bar) Constr. rmsd 3.20060e+02 1.57350e+01 2.02296e-04 DD step 3472999 load imb.: force 50.9% Step Time Lambda 3473000 69460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12143e+03 1.04265e+04 3.64937e+01 8.79996e-01 -8.70719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77906e+04 -1.78921e+04 -1.17169e+05 3.10503e+04 -8.61189e+04 Temperature Pressure (bar) Constr. rmsd 3.18900e+02 2.11390e+01 2.04981e-04 DD step 3473999 load imb.: force 44.1% Step Time Lambda 3474000 69480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05217e+03 1.02562e+04 4.32697e+01 2.96159e+00 -8.75466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73967e+04 -1.78160e+04 -1.17405e+05 3.06659e+04 -8.67389e+04 Temperature Pressure (bar) Constr. rmsd 3.14951e+02 3.13636e+01 1.85651e-04 DD step 3474999 load imb.: force 47.4% Step Time Lambda 3475000 69500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10387e+03 1.01910e+04 2.63981e+01 5.70370e+00 -8.73376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75751e+04 -1.78973e+04 -1.17483e+05 3.12050e+04 -8.62781e+04 Temperature Pressure (bar) Constr. rmsd 3.20488e+02 -2.84943e+01 2.01712e-04 DD step 3475999 load imb.: force 43.9% Step Time Lambda 3476000 69520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25675e+03 1.03581e+04 6.29694e+01 9.29232e+00 -8.78174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76175e+04 -1.78629e+04 -1.17611e+05 3.08849e+04 -8.67259e+04 Temperature Pressure (bar) Constr. rmsd 3.17201e+02 -6.55660e+01 2.01594e-04 DD step 3476999 load imb.: force 46.1% Step Time Lambda 3477000 69540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18848e+03 1.04719e+04 5.44293e+01 4.33051e+00 -8.76277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76636e+04 -1.77654e+04 -1.17338e+05 3.12710e+04 -8.60665e+04 Temperature Pressure (bar) Constr. rmsd 3.21166e+02 -2.70677e+01 1.98669e-04 DD step 3477999 load imb.: force 51.0% Step Time Lambda 3478000 69560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07707e+03 1.01791e+04 4.85566e+01 7.22228e+00 -8.78686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74016e+04 -1.77422e+04 -1.17700e+05 3.07230e+04 -8.69775e+04 Temperature Pressure (bar) Constr. rmsd 3.15538e+02 -1.66337e+01 1.83309e-04 DD step 3478999 load imb.: force 41.7% Step Time Lambda 3479000 69580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35143e+03 1.02944e+04 4.00984e+01 9.09285e+00 -8.74998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70811e+04 -1.78446e+04 -1.16730e+05 3.18640e+04 -8.48665e+04 Temperature Pressure (bar) Constr. rmsd 3.27256e+02 8.14010e+00 2.09045e-04 DD step 3479999 load imb.: force 48.2% Step Time Lambda 3480000 69600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04065e+03 1.03053e+04 4.43041e+01 5.37946e+00 -8.70313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78408e+04 -1.78407e+04 -1.17317e+05 3.11420e+04 -8.61753e+04 Temperature Pressure (bar) Constr. rmsd 3.19841e+02 1.25726e+02 1.96500e-04 DD step 3480999 load imb.: force 48.7% Step Time Lambda 3481000 69620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10022e+03 1.04178e+04 6.31062e+01 4.78144e+00 -8.76152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82430e+04 -1.79738e+04 -1.18246e+05 3.13841e+04 -8.68620e+04 Temperature Pressure (bar) Constr. rmsd 3.22328e+02 -7.10250e+01 1.91532e-04 DD step 3481999 load imb.: force 45.2% Step Time Lambda 3482000 69640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92581e+03 1.00318e+04 3.86921e+01 5.80870e+00 -8.77343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73801e+04 -1.77078e+04 -1.17820e+05 3.13514e+04 -8.64687e+04 Temperature Pressure (bar) Constr. rmsd 3.21992e+02 1.24633e+02 1.99705e-04 DD step 3482999 load imb.: force 44.6% Step Time Lambda 3483000 69660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22437e+03 1.01198e+04 5.44262e+01 1.03781e+01 -8.68956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76664e+04 -1.78997e+04 -1.17053e+05 3.14715e+04 -8.55812e+04 Temperature Pressure (bar) Constr. rmsd 3.23225e+02 4.62934e+01 1.92364e-04 DD step 3483999 load imb.: force 51.0% Step Time Lambda 3484000 69680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81408e+03 1.02096e+04 4.85789e+01 5.01746e+00 -8.73920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70020e+04 -1.76649e+04 -1.16982e+05 3.09117e+04 -8.60699e+04 Temperature Pressure (bar) Constr. rmsd 3.17475e+02 -6.01238e+01 1.92170e-04 DD step 3484999 load imb.: force 49.3% Step Time Lambda 3485000 69700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92644e+03 1.03335e+04 4.24731e+01 4.75705e+00 -8.77593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68905e+04 -1.77017e+04 -1.17044e+05 3.11772e+04 -8.58672e+04 Temperature Pressure (bar) Constr. rmsd 3.20202e+02 -8.97188e+01 2.05545e-04 DD step 3485999 load imb.: force 44.7% Step Time Lambda 3486000 69720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46471e+03 1.02179e+04 4.28670e+01 5.58752e+00 -8.73613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73029e+04 -1.80259e+04 -1.16959e+05 3.14809e+04 -8.54781e+04 Temperature Pressure (bar) Constr. rmsd 3.23322e+02 -2.39373e+01 2.18507e-04 DD step 3486999 load imb.: force 45.0% Step Time Lambda 3487000 69740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14454e+03 1.03003e+04 2.88409e+01 7.57298e+00 -8.76689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71192e+04 -1.78828e+04 -1.17190e+05 3.14015e+04 -8.57882e+04 Temperature Pressure (bar) Constr. rmsd 3.22506e+02 5.09101e+01 2.00331e-04 DD step 3487999 load imb.: force 46.3% Step Time Lambda 3488000 69760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85616e+03 1.04898e+04 4.09652e+01 5.76417e+00 -8.74802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77949e+04 -1.77996e+04 -1.17682e+05 3.13607e+04 -8.63212e+04 Temperature Pressure (bar) Constr. rmsd 3.22088e+02 -1.56096e+01 2.11464e-04 DD step 3488999 load imb.: force 44.7% Step Time Lambda 3489000 69780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03381e+03 1.03595e+04 4.88798e+01 2.41508e+00 -8.71491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73476e+04 -1.78445e+04 -1.16897e+05 3.08003e+04 -8.60963e+04 Temperature Pressure (bar) Constr. rmsd 3.16332e+02 -3.28199e+01 2.00520e-04 DD step 3489999 load imb.: force 42.7% Step Time Lambda 3490000 69800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22292e+03 1.02938e+04 6.12043e+01 5.42412e+00 -8.70635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75186e+04 -1.78254e+04 -1.16824e+05 3.12260e+04 -8.55981e+04 Temperature Pressure (bar) Constr. rmsd 3.20704e+02 -8.60403e+01 2.07563e-04 DD step 3490999 load imb.: force 43.0% Step Time Lambda 3491000 69820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98993e+03 1.04559e+04 4.39727e+01 2.86541e+00 -8.70144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74260e+04 -1.78994e+04 -1.16847e+05 3.16999e+04 -8.51473e+04 Temperature Pressure (bar) Constr. rmsd 3.25571e+02 -1.35806e+00 2.06436e-04 DD step 3491999 load imb.: force 41.9% Step Time Lambda 3492000 69840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17699e+03 1.01935e+04 4.11249e+01 1.32856e+01 -8.73828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70079e+04 -1.77515e+04 -1.16717e+05 3.11950e+04 -8.55223e+04 Temperature Pressure (bar) Constr. rmsd 3.20386e+02 6.41299e+01 2.03490e-04 DD step 3492999 load imb.: force 44.4% Step Time Lambda 3493000 69860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05072e+03 1.02323e+04 5.31629e+01 3.59126e+00 -8.74090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73380e+04 -1.77934e+04 -1.17201e+05 3.15196e+04 -8.56811e+04 Temperature Pressure (bar) Constr. rmsd 3.23719e+02 -8.16562e+01 2.11144e-04 DD step 3493999 load imb.: force 44.8% Step Time Lambda 3494000 69880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39423e+03 1.04999e+04 1.45604e+01 2.91990e+00 -8.75301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73686e+04 -1.76746e+04 -1.16662e+05 3.10970e+04 -8.55648e+04 Temperature Pressure (bar) Constr. rmsd 3.19379e+02 7.86880e+00 1.94722e-04 DD step 3494999 load imb.: force 47.5% Step Time Lambda 3495000 69900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.70348e+03 1.03823e+04 2.36636e+01 9.36483e+00 -8.74849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75080e+04 -1.75932e+04 -1.17467e+05 3.12432e+04 -8.62240e+04 Temperature Pressure (bar) Constr. rmsd 3.20881e+02 -2.35570e+01 1.87462e-04 DD step 3495999 load imb.: force 44.3% Step Time Lambda 3496000 69920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23896e+03 1.04178e+04 3.72624e+01 2.75171e+00 -8.73830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78141e+04 -1.79847e+04 -1.17485e+05 3.09700e+04 -8.65150e+04 Temperature Pressure (bar) Constr. rmsd 3.18075e+02 9.14022e+01 1.83684e-04 DD step 3496999 load imb.: force 43.6% Step Time Lambda 3497000 69940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20663e+03 1.02303e+04 3.82889e+01 4.04955e+00 -8.72638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72151e+04 -1.78837e+04 -1.16883e+05 3.13782e+04 -8.55051e+04 Temperature Pressure (bar) Constr. rmsd 3.22267e+02 -8.25301e+01 2.09923e-04 DD step 3497999 load imb.: force 46.3% Step Time Lambda 3498000 69960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95963e+03 1.02768e+04 5.88498e+01 3.38712e+00 -8.74061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77938e+04 -1.77681e+04 -1.17669e+05 3.09853e+04 -8.66840e+04 Temperature Pressure (bar) Constr. rmsd 3.18232e+02 5.08634e+01 1.92689e-04 DD step 3498999 load imb.: force 42.6% Step Time Lambda 3499000 69980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97989e+03 1.04024e+04 4.31944e+01 6.95936e+00 -8.76775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76814e+04 -1.78633e+04 -1.17790e+05 3.16170e+04 -8.61728e+04 Temperature Pressure (bar) Constr. rmsd 3.24719e+02 3.14888e+01 1.94254e-04 DD step 3499999 load imb.: force 43.2% Step Time Lambda 3500000 70000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07686e+03 1.02777e+04 3.26486e+01 2.84121e+00 -8.73077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74867e+04 -1.78562e+04 -1.17261e+05 3.14110e+04 -8.58496e+04 Temperature Pressure (bar) Constr. rmsd 3.22603e+02 3.62792e+01 1.92316e-04 DD step 3500999 load imb.: force 42.4% Step Time Lambda 3501000 70020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20582e+03 1.02570e+04 3.02959e+01 5.92316e+00 -8.75051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76687e+04 -1.78674e+04 -1.17542e+05 3.13290e+04 -8.62130e+04 Temperature Pressure (bar) Constr. rmsd 3.21762e+02 3.87318e+01 1.82792e-04 DD step 3501999 load imb.: force 44.5% Step Time Lambda 3502000 70040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00218e+03 1.04460e+04 3.69824e+01 4.17240e+00 -8.77649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78310e+04 -1.78255e+04 -1.17932e+05 3.10032e+04 -8.69288e+04 Temperature Pressure (bar) Constr. rmsd 3.18416e+02 1.90668e+01 1.94879e-04 DD step 3502999 load imb.: force 45.2% Step Time Lambda 3503000 70060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92341e+03 1.04850e+04 3.52289e+01 7.39987e+00 -8.71612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74460e+04 -1.77788e+04 -1.16935e+05 3.14718e+04 -8.54633e+04 Temperature Pressure (bar) Constr. rmsd 3.23228e+02 -3.62628e+01 1.99426e-04 DD step 3503999 load imb.: force 46.2% Step Time Lambda 3504000 70080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92173e+03 1.03739e+04 5.13796e+01 4.43657e+00 -8.77278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74752e+04 -1.78187e+04 -1.17670e+05 3.07081e+04 -8.69621e+04 Temperature Pressure (bar) Constr. rmsd 3.15384e+02 7.62479e+01 1.86443e-04 DD step 3504999 load imb.: force 43.9% Step Time Lambda 3505000 70100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35315e+03 1.04893e+04 4.61009e+01 3.50059e+00 -8.72540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73799e+04 -1.80279e+04 -1.16770e+05 3.11518e+04 -8.56180e+04 Temperature Pressure (bar) Constr. rmsd 3.19941e+02 -2.93421e+01 1.88738e-04 DD step 3505999 load imb.: force 43.9% Step Time Lambda 3506000 70120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02721e+03 1.04603e+04 2.53092e+01 6.09243e+00 -8.76806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75376e+04 -1.79015e+04 -1.17601e+05 3.09896e+04 -8.66112e+04 Temperature Pressure (bar) Constr. rmsd 3.18276e+02 -1.28707e+02 1.97433e-04 DD step 3506999 load imb.: force 43.9% Step Time Lambda 3507000 70140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09830e+03 1.04977e+04 5.84105e+01 2.65985e+00 -8.75518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77661e+04 -1.80833e+04 -1.17744e+05 3.11230e+04 -8.66210e+04 Temperature Pressure (bar) Constr. rmsd 3.19646e+02 3.81300e+01 1.93408e-04 DD step 3507999 load imb.: force 45.6% Step Time Lambda 3508000 70160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03482e+03 1.00802e+04 4.06169e+01 4.93753e+00 -8.70777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72576e+04 -1.77769e+04 -1.16952e+05 3.15309e+04 -8.54207e+04 Temperature Pressure (bar) Constr. rmsd 3.23836e+02 4.18767e+01 2.00808e-04 DD step 3508999 load imb.: force 41.9% Step Time Lambda 3509000 70180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94312e+03 1.03373e+04 2.76388e+01 8.41426e+00 -8.74737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76965e+04 -1.76466e+04 -1.17500e+05 3.10543e+04 -8.64460e+04 Temperature Pressure (bar) Constr. rmsd 3.18940e+02 -2.79994e+01 1.87472e-04 DD step 3509999 load imb.: force 49.9% Step Time Lambda 3510000 70200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26150e+03 1.01807e+04 2.38474e+01 5.09385e+00 -8.70308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78266e+04 -1.79946e+04 -1.17381e+05 3.10137e+04 -8.63672e+04 Temperature Pressure (bar) Constr. rmsd 3.18523e+02 -8.65185e+00 1.92183e-04 DD step 3510999 load imb.: force 49.9% Step Time Lambda 3511000 70220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97411e+03 1.02220e+04 4.57351e+01 5.85940e+00 -8.71129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75408e+04 -1.78972e+04 -1.17303e+05 3.13269e+04 -8.59762e+04 Temperature Pressure (bar) Constr. rmsd 3.21741e+02 5.20181e+01 2.03994e-04 DD step 3511999 load imb.: force 43.7% Step Time Lambda 3512000 70240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41608e+03 1.02267e+04 4.84754e+01 2.40491e+00 -8.76374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77420e+04 -1.79457e+04 -1.17631e+05 3.12775e+04 -8.63540e+04 Temperature Pressure (bar) Constr. rmsd 3.21232e+02 -8.84331e+01 1.93022e-04 DD step 3512999 load imb.: force 47.4% Step Time Lambda 3513000 70260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26907e+03 1.04788e+04 5.60434e+01 6.62770e+00 -8.74091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74759e+04 -1.77734e+04 -1.16848e+05 3.08160e+04 -8.60318e+04 Temperature Pressure (bar) Constr. rmsd 3.16493e+02 4.61597e+01 1.91626e-04 DD step 3513999 load imb.: force 45.7% Step Time Lambda 3514000 70280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87194e+03 1.02122e+04 3.55553e+01 2.48145e+00 -8.71251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72244e+04 -1.77426e+04 -1.16970e+05 3.13741e+04 -8.55958e+04 Temperature Pressure (bar) Constr. rmsd 3.22225e+02 1.13746e+02 2.01258e-04 Writing checkpoint, step 3514205 at Tue Dec 2 16:52:06 2014 DD step 3514999 load imb.: force 47.1% Step Time Lambda 3515000 70300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05515e+03 1.03253e+04 2.66075e+01 1.49391e+01 -8.71005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71480e+04 -1.79373e+04 -1.16764e+05 3.14030e+04 -8.53607e+04 Temperature Pressure (bar) Constr. rmsd 3.22522e+02 2.00940e+01 1.96302e-04 DD step 3515999 load imb.: force 44.4% Step Time Lambda 3516000 70320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10196e+03 1.02015e+04 2.74537e+01 3.35957e+00 -8.72380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79006e+04 -1.78369e+04 -1.17641e+05 3.11964e+04 -8.64449e+04 Temperature Pressure (bar) Constr. rmsd 3.20400e+02 -5.28351e+01 1.88844e-04 DD step 3516999 load imb.: force 43.7% Step Time Lambda 3517000 70340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23159e+03 1.00001e+04 3.39563e+01 1.02455e+01 -8.76856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75523e+04 -1.76785e+04 -1.17640e+05 3.13546e+04 -8.62859e+04 Temperature Pressure (bar) Constr. rmsd 3.22024e+02 4.20611e+01 1.87589e-04 DD step 3517999 load imb.: force 44.3% Step Time Lambda 3518000 70360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88319e+03 1.00163e+04 4.27366e+01 4.30735e+00 -8.71125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71767e+04 -1.76241e+04 -1.16967e+05 3.09608e+04 -8.60060e+04 Temperature Pressure (bar) Constr. rmsd 3.17980e+02 3.01221e+01 1.86857e-04 DD step 3518999 load imb.: force 47.5% Step Time Lambda 3519000 70380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14832e+03 1.04011e+04 4.68414e+01 5.04702e+00 -8.73266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72359e+04 -1.78584e+04 -1.16820e+05 3.15548e+04 -8.52648e+04 Temperature Pressure (bar) Constr. rmsd 3.24081e+02 -8.17017e+01 2.03632e-04 DD step 3519999 load imb.: force 45.1% Step Time Lambda 3520000 70400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07886e+03 1.01486e+04 6.59145e+01 1.60989e+00 -8.70275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76263e+04 -1.77309e+04 -1.17090e+05 3.11096e+04 -8.59800e+04 Temperature Pressure (bar) Constr. rmsd 3.19509e+02 7.81851e+01 1.85649e-04 DD step 3520999 load imb.: force 45.7% Step Time Lambda 3521000 70420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25045e+03 1.02524e+04 3.29081e+01 1.64460e+00 -8.74941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73823e+04 -1.79227e+04 -1.17262e+05 3.04258e+04 -8.68359e+04 Temperature Pressure (bar) Constr. rmsd 3.12485e+02 -5.03863e+00 1.79700e-04 DD step 3521999 load imb.: force 45.2% Step Time Lambda 3522000 70440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31208e+03 1.02356e+04 4.22138e+01 1.44611e+01 -8.73804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75867e+04 -1.79137e+04 -1.17276e+05 3.12222e+04 -8.60543e+04 Temperature Pressure (bar) Constr. rmsd 3.20665e+02 -2.40007e+01 1.96979e-04 DD step 3522999 load imb.: force 52.3% Step Time Lambda 3523000 70460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82006e+03 1.04932e+04 4.81442e+01 4.24143e+00 -8.70792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73075e+04 -1.77580e+04 -1.16779e+05 3.11301e+04 -8.56489e+04 Temperature Pressure (bar) Constr. rmsd 3.19719e+02 5.30499e+01 1.88732e-04 DD step 3523999 load imb.: force 49.1% Step Time Lambda 3524000 70480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15159e+03 1.03480e+04 4.60348e+01 6.31124e+00 -8.74589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74341e+04 -1.78663e+04 -1.17207e+05 3.09370e+04 -8.62704e+04 Temperature Pressure (bar) Constr. rmsd 3.17735e+02 -1.32520e+02 1.97124e-04 DD step 3524999 load imb.: force 45.1% Step Time Lambda 3525000 70500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29337e+03 1.04029e+04 4.18599e+01 7.11938e+00 -8.74468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78283e+04 -1.79467e+04 -1.17477e+05 3.13878e+04 -8.60887e+04 Temperature Pressure (bar) Constr. rmsd 3.22366e+02 3.29155e+01 1.94724e-04 DD step 3525999 load imb.: force 44.8% Step Time Lambda 3526000 70520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87658e+03 1.05478e+04 3.94829e+01 9.96946e+00 -8.75272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78363e+04 -1.77853e+04 -1.17675e+05 3.14602e+04 -8.62148e+04 Temperature Pressure (bar) Constr. rmsd 3.23110e+02 -3.11523e+01 2.08148e-04 DD step 3526999 load imb.: force 47.0% Step Time Lambda 3527000 70540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18009e+03 1.04963e+04 2.44817e+01 8.10628e+00 -8.72730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79582e+04 -1.77801e+04 -1.17302e+05 3.15883e+04 -8.57141e+04 Temperature Pressure (bar) Constr. rmsd 3.24425e+02 2.41471e+01 1.91602e-04 DD step 3527999 load imb.: force 51.0% Step Time Lambda 3528000 70560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09987e+03 1.04850e+04 2.77473e+01 3.18594e+00 -8.71102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76532e+04 -1.77817e+04 -1.16929e+05 3.15655e+04 -8.53638e+04 Temperature Pressure (bar) Constr. rmsd 3.24190e+02 1.90455e+01 2.22248e-04 DD step 3528999 load imb.: force 46.3% Step Time Lambda 3529000 70580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24582e+03 1.02799e+04 4.15152e+01 2.79807e+00 -8.70319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71536e+04 -1.78490e+04 -1.16464e+05 3.09393e+04 -8.55251e+04 Temperature Pressure (bar) Constr. rmsd 3.17759e+02 8.58062e+00 1.93787e-04 DD step 3529999 load imb.: force 44.7% Step Time Lambda 3530000 70600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16253e+03 1.03281e+04 4.50960e+01 5.53660e+00 -8.75129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74991e+04 -1.78751e+04 -1.17346e+05 3.10778e+04 -8.62681e+04 Temperature Pressure (bar) Constr. rmsd 3.19182e+02 -5.03333e+01 1.85619e-04 DD step 3530999 load imb.: force 48.5% Step Time Lambda 3531000 70620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19518e+03 1.01835e+04 3.67636e+01 8.17734e+00 -8.73028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79644e+04 -1.79647e+04 -1.17808e+05 3.09772e+04 -8.68311e+04 Temperature Pressure (bar) Constr. rmsd 3.18149e+02 2.57896e+00 1.85549e-04 DD step 3531999 load imb.: force 44.1% Step Time Lambda 3532000 70640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19943e+03 1.04011e+04 4.61261e+01 4.37602e+00 -8.74583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77480e+04 -1.78985e+04 -1.17454e+05 3.12848e+04 -8.61689e+04 Temperature Pressure (bar) Constr. rmsd 3.21308e+02 8.11732e+01 1.92957e-04 DD step 3532999 load imb.: force 43.5% Step Time Lambda 3533000 70660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00717e+03 1.02879e+04 4.30715e+01 7.43452e-01 -8.74876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75400e+04 -1.76581e+04 -1.17347e+05 3.14046e+04 -8.59422e+04 Temperature Pressure (bar) Constr. rmsd 3.22538e+02 -1.13399e+01 1.93392e-04 DD step 3533999 load imb.: force 49.0% Step Time Lambda 3534000 70680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15721e+03 1.03459e+04 4.03762e+01 3.26790e+00 -8.79366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79117e+04 -1.79304e+04 -1.18232e+05 3.14921e+04 -8.67399e+04 Temperature Pressure (bar) Constr. rmsd 3.23437e+02 -1.71755e+01 2.03584e-04 DD step 3534999 load imb.: force 42.5% Step Time Lambda 3535000 70700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22634e+03 1.04135e+04 2.85255e+01 3.92476e+00 -8.76586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74021e+04 -1.78584e+04 -1.17247e+05 3.08566e+04 -8.63903e+04 Temperature Pressure (bar) Constr. rmsd 3.16910e+02 -6.76880e+01 1.95865e-04 DD step 3535999 load imb.: force 46.4% Step Time Lambda 3536000 70720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05488e+03 1.01257e+04 4.39865e+01 9.21873e+00 -8.77011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74874e+04 -1.77462e+04 -1.17701e+05 3.14393e+04 -8.62615e+04 Temperature Pressure (bar) Constr. rmsd 3.22895e+02 2.85245e+01 2.09263e-04 DD step 3536999 load imb.: force 44.2% Step Time Lambda 3537000 70740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86930e+03 1.03814e+04 5.53220e+01 1.24897e+00 -8.75572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75870e+04 -1.78676e+04 -1.17705e+05 3.18564e+04 -8.58481e+04 Temperature Pressure (bar) Constr. rmsd 3.27179e+02 5.26172e+01 2.03633e-04 DD step 3537999 load imb.: force 47.1% Step Time Lambda 3538000 70760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.59243e+03 1.04416e+04 2.86767e+01 1.20027e+01 -8.74916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76370e+04 -1.78388e+04 -1.16893e+05 3.16290e+04 -8.52637e+04 Temperature Pressure (bar) Constr. rmsd 3.24843e+02 2.93770e+01 1.96455e-04 DD step 3538999 load imb.: force 45.1% Step Time Lambda 3539000 70780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11930e+03 1.06875e+04 3.92662e+01 7.11887e+00 -8.74455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78610e+04 -1.80831e+04 -1.17536e+05 3.10359e+04 -8.65006e+04 Temperature Pressure (bar) Constr. rmsd 3.18751e+02 -1.38253e+02 2.08156e-04 DD step 3539999 load imb.: force 43.8% Step Time Lambda 3540000 70800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97054e+03 1.03633e+04 4.37637e+01 3.78100e+00 -8.68731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75790e+04 -1.77553e+04 -1.16826e+05 3.06881e+04 -8.61379e+04 Temperature Pressure (bar) Constr. rmsd 3.15179e+02 5.33145e+01 1.99136e-04 DD step 3540999 load imb.: force 44.8% Step Time Lambda 3541000 70820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26563e+03 1.04034e+04 4.70948e+01 6.30490e+00 -8.79901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74946e+04 -1.78119e+04 -1.17574e+05 3.10515e+04 -8.65227e+04 Temperature Pressure (bar) Constr. rmsd 3.18911e+02 5.78599e+00 1.88077e-04 DD step 3541999 load imb.: force 45.5% Step Time Lambda 3542000 70840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11230e+03 1.03733e+04 3.95066e+01 8.66364e+00 -8.70678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78158e+04 -1.79701e+04 -1.17320e+05 3.14170e+04 -8.59030e+04 Temperature Pressure (bar) Constr. rmsd 3.22666e+02 -7.44650e+01 1.94705e-04 DD step 3542999 load imb.: force 45.4% Step Time Lambda 3543000 70860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89171e+03 1.03815e+04 5.94311e+01 8.59249e+00 -8.81150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76587e+04 -1.79028e+04 -1.18335e+05 3.12536e+04 -8.70817e+04 Temperature Pressure (bar) Constr. rmsd 3.20987e+02 -2.89692e+01 1.84062e-04 DD step 3543999 load imb.: force 44.3% Step Time Lambda 3544000 70880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15999e+03 1.05364e+04 7.15480e+01 4.19438e+00 -8.76638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72487e+04 -1.77560e+04 -1.16896e+05 3.11195e+04 -8.57769e+04 Temperature Pressure (bar) Constr. rmsd 3.19610e+02 2.49548e+01 1.96194e-04 DD step 3544999 load imb.: force 46.8% Step Time Lambda 3545000 70900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93241e+03 1.03302e+04 4.35665e+01 2.63083e+00 -8.77807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74480e+04 -1.78868e+04 -1.17807e+05 3.10471e+04 -8.67595e+04 Temperature Pressure (bar) Constr. rmsd 3.18867e+02 -2.14814e+01 1.98266e-04 DD step 3545999 load imb.: force 46.2% Step Time Lambda 3546000 70920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09185e+03 1.02061e+04 4.29475e+01 2.17229e+00 -8.68024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72823e+04 -1.79232e+04 -1.16665e+05 3.14700e+04 -8.51947e+04 Temperature Pressure (bar) Constr. rmsd 3.23210e+02 5.26567e+00 1.92378e-04 DD step 3546999 load imb.: force 45.2% Step Time Lambda 3547000 70940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25993e+03 1.03345e+04 4.20335e+01 7.65262e+00 -8.73846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75256e+04 -1.79579e+04 -1.17224e+05 3.06768e+04 -8.65471e+04 Temperature Pressure (bar) Constr. rmsd 3.15063e+02 -1.14038e+01 1.96311e-04 DD step 3547999 load imb.: force 45.3% Step Time Lambda 3548000 70960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95233e+03 1.04041e+04 5.15655e+01 2.56880e+00 -8.73325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76118e+04 -1.77420e+04 -1.17276e+05 3.11241e+04 -8.61518e+04 Temperature Pressure (bar) Constr. rmsd 3.19657e+02 5.04704e+01 2.05123e-04 DD step 3548999 load imb.: force 43.4% Step Time Lambda 3549000 70980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22915e+03 1.04262e+04 3.49673e+01 3.88074e+00 -8.72665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77910e+04 -1.79958e+04 -1.17359e+05 3.13887e+04 -8.59704e+04 Temperature Pressure (bar) Constr. rmsd 3.22375e+02 4.90916e+01 1.93266e-04 DD step 3549999 load imb.: force 45.3% Step Time Lambda 3550000 71000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03952e+03 1.04979e+04 3.27635e+01 5.16081e+00 -8.74794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73888e+04 -1.78713e+04 -1.17164e+05 3.11206e+04 -8.60436e+04 Temperature Pressure (bar) Constr. rmsd 3.19621e+02 -6.54827e+01 2.15299e-04 DD step 3550999 load imb.: force 47.7% Step Time Lambda 3551000 71020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02255e+03 1.03400e+04 3.10536e+01 2.20216e+00 -8.74563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76504e+04 -1.79208e+04 -1.17632e+05 3.12792e+04 -8.63526e+04 Temperature Pressure (bar) Constr. rmsd 3.21250e+02 -1.34138e+01 1.93458e-04 DD step 3551999 load imb.: force 42.0% Step Time Lambda 3552000 71040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43685e+03 1.05930e+04 4.23676e+01 5.36576e+00 -8.74995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76966e+04 -1.79584e+04 -1.17077e+05 3.09155e+04 -8.61615e+04 Temperature Pressure (bar) Constr. rmsd 3.17514e+02 -1.58480e+01 1.85705e-04 DD step 3552999 load imb.: force 42.2% Step Time Lambda 3553000 71060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83054e+03 1.02692e+04 4.67329e+01 9.31626e+00 -8.77464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73294e+04 -1.77285e+04 -1.17648e+05 3.11020e+04 -8.65465e+04 Temperature Pressure (bar) Constr. rmsd 3.19431e+02 -4.44504e+01 2.02038e-04 DD step 3553999 load imb.: force 44.1% Step Time Lambda 3554000 71080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23691e+03 1.04641e+04 5.44472e+01 3.14908e+00 -8.74572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80725e+04 -1.79543e+04 -1.17725e+05 3.07534e+04 -8.69720e+04 Temperature Pressure (bar) Constr. rmsd 3.15850e+02 -5.15772e+01 1.93222e-04 DD step 3554999 load imb.: force 47.0% Step Time Lambda 3555000 71100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03924e+03 1.05026e+04 4.04291e+01 2.34136e+00 -8.77232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76521e+04 -1.79585e+04 -1.17749e+05 3.08777e+04 -8.68716e+04 Temperature Pressure (bar) Constr. rmsd 3.17127e+02 -7.86413e+01 2.00944e-04 DD step 3555999 load imb.: force 43.8% Step Time Lambda 3556000 71120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16963e+03 1.02301e+04 4.56511e+01 7.26219e+00 -8.70703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73515e+04 -1.77559e+04 -1.16725e+05 3.09868e+04 -8.57383e+04 Temperature Pressure (bar) Constr. rmsd 3.18247e+02 4.65356e+01 1.85191e-04 DD step 3556999 load imb.: force 46.0% Step Time Lambda 3557000 71140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37095e+03 1.04272e+04 4.24123e+01 8.47985e+00 -8.80216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76093e+04 -1.78987e+04 -1.17681e+05 3.11640e+04 -8.65166e+04 Temperature Pressure (bar) Constr. rmsd 3.20067e+02 4.45258e+01 1.90852e-04 DD step 3557999 load imb.: force 44.5% Step Time Lambda 3558000 71160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14912e+03 1.05354e+04 2.60801e+01 4.11945e+00 -8.77364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74296e+04 -1.78995e+04 -1.17351e+05 3.08586e+04 -8.64921e+04 Temperature Pressure (bar) Constr. rmsd 3.16931e+02 -3.40660e+01 1.95597e-04 DD step 3558999 load imb.: force 46.8% Step Time Lambda 3559000 71180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10053e+03 1.03326e+04 3.42394e+01 2.90573e+00 -8.71436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72720e+04 -1.79028e+04 -1.16848e+05 3.10840e+04 -8.57643e+04 Temperature Pressure (bar) Constr. rmsd 3.19245e+02 6.12903e+01 1.84333e-04 DD step 3559999 load imb.: force 45.9% Step Time Lambda 3560000 71200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91389e+03 1.03672e+04 4.28082e+01 4.44269e+00 -8.75373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77134e+04 -1.77592e+04 -1.17682e+05 3.12883e+04 -8.63932e+04 Temperature Pressure (bar) Constr. rmsd 3.21344e+02 -1.37775e+01 1.92996e-04 DD step 3560999 load imb.: force 44.0% Step Time Lambda 3561000 71220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02517e+03 1.02177e+04 4.05671e+01 9.09665e+00 -8.70026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76100e+04 -1.78362e+04 -1.17156e+05 3.10443e+04 -8.61120e+04 Temperature Pressure (bar) Constr. rmsd 3.18838e+02 -8.92096e+01 2.08938e-04 DD step 3561999 load imb.: force 44.9% Step Time Lambda 3562000 71240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33800e+03 1.04084e+04 3.19109e+01 4.99166e+00 -8.76113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74800e+04 -1.80900e+04 -1.17398e+05 3.13303e+04 -8.60677e+04 Temperature Pressure (bar) Constr. rmsd 3.21775e+02 6.32215e+01 2.04682e-04 DD step 3562999 load imb.: force 47.9% Step Time Lambda 3563000 71260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07566e+03 1.03474e+04 2.57311e+01 3.20402e+00 -8.67292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75163e+04 -1.77704e+04 -1.16564e+05 3.12287e+04 -8.53352e+04 Temperature Pressure (bar) Constr. rmsd 3.20731e+02 -9.46355e+01 1.95562e-04 DD step 3563999 load imb.: force 44.6% Step Time Lambda 3564000 71280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12306e+03 1.05310e+04 2.97128e+01 1.08495e+01 -8.70489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73502e+04 -1.78920e+04 -1.16596e+05 3.09316e+04 -8.56649e+04 Temperature Pressure (bar) Constr. rmsd 3.17680e+02 -6.34864e+01 1.81073e-04 DD step 3564999 load imb.: force 43.3% Step Time Lambda 3565000 71300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22415e+03 1.03468e+04 3.90458e+01 7.63711e+00 -8.73366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76218e+04 -1.79417e+04 -1.17282e+05 3.15260e+04 -8.57565e+04 Temperature Pressure (bar) Constr. rmsd 3.23785e+02 -2.54661e+01 1.94264e-04 DD step 3565999 load imb.: force 45.9% Step Time Lambda 3566000 71320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23790e+03 1.03232e+04 4.13608e+01 9.63648e+00 -8.73587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70069e+04 -1.77092e+04 -1.16463e+05 3.13266e+04 -8.51361e+04 Temperature Pressure (bar) Constr. rmsd 3.21737e+02 -5.71553e+01 1.98156e-04 DD step 3566999 load imb.: force 46.8% Step Time Lambda 3567000 71340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13305e+03 1.04048e+04 5.12147e+01 2.11773e+00 -8.73610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71397e+04 -1.80422e+04 -1.16952e+05 3.18208e+04 -8.51309e+04 Temperature Pressure (bar) Constr. rmsd 3.26812e+02 -5.59771e+00 1.87162e-04 DD step 3567999 load imb.: force 47.1% Step Time Lambda 3568000 71360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10493e+03 1.04394e+04 3.14563e+01 2.58955e+00 -8.73494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75157e+04 -1.79954e+04 -1.17282e+05 3.06428e+04 -8.66392e+04 Temperature Pressure (bar) Constr. rmsd 3.14714e+02 -1.15439e+02 1.85804e-04 DD step 3568999 load imb.: force 44.3% Step Time Lambda 3569000 71380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21128e+03 1.02689e+04 5.01378e+01 3.75054e+00 -8.75943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80404e+04 -1.80265e+04 -1.18127e+05 3.08562e+04 -8.72710e+04 Temperature Pressure (bar) Constr. rmsd 3.16905e+02 9.51750e+01 1.90484e-04 DD step 3569999 load imb.: force 47.2% Step Time Lambda 3570000 71400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89951e+03 1.03171e+04 3.18730e+01 2.83579e+00 -8.69967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72674e+04 -1.77454e+04 -1.16758e+05 3.12052e+04 -8.55530e+04 Temperature Pressure (bar) Constr. rmsd 3.20490e+02 1.45968e+02 1.93013e-04 DD step 3570999 load imb.: force 45.2% Step Time Lambda 3571000 71420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99898e+03 1.04655e+04 2.44109e+01 4.13431e+00 -8.71644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76755e+04 -1.78183e+04 -1.17165e+05 3.09690e+04 -8.61961e+04 Temperature Pressure (bar) Constr. rmsd 3.18064e+02 -1.11656e+01 2.04508e-04 DD step 3571999 load imb.: force 46.5% Step Time Lambda 3572000 71440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86268e+03 1.01784e+04 4.98774e+01 3.29508e+00 -8.80604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71260e+04 -1.77706e+04 -1.17863e+05 3.08184e+04 -8.70443e+04 Temperature Pressure (bar) Constr. rmsd 3.16518e+02 -4.47475e+01 1.99138e-04 DD step 3572999 load imb.: force 51.0% Step Time Lambda 3573000 71460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13558e+03 1.02828e+04 3.34097e+01 5.98405e+00 -8.77781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77560e+04 -1.77701e+04 -1.17846e+05 3.09447e+04 -8.69017e+04 Temperature Pressure (bar) Constr. rmsd 3.17814e+02 -1.50412e+01 1.77785e-04 DD step 3573999 load imb.: force 44.7% Step Time Lambda 3574000 71480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96858e+03 1.03809e+04 3.28713e+01 2.47518e+00 -8.69528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77133e+04 -1.78332e+04 -1.17114e+05 3.12913e+04 -8.58232e+04 Temperature Pressure (bar) Constr. rmsd 3.21374e+02 9.27641e+01 1.90748e-04 DD step 3574999 load imb.: force 41.6% Step Time Lambda 3575000 71500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39307e+03 1.02715e+04 3.98163e+01 5.36766e+00 -8.78224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77261e+04 -1.77808e+04 -1.17620e+05 3.10193e+04 -8.66003e+04 Temperature Pressure (bar) Constr. rmsd 3.18581e+02 2.45483e+01 1.91224e-04 DD step 3575999 load imb.: force 42.3% Step Time Lambda 3576000 71520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16805e+03 1.06102e+04 3.67977e+01 4.19764e+00 -8.76338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80367e+04 -1.80325e+04 -1.17884e+05 3.10450e+04 -8.68387e+04 Temperature Pressure (bar) Constr. rmsd 3.18845e+02 -5.89771e+01 1.92702e-04 DD step 3576999 load imb.: force 43.9% Step Time Lambda 3577000 71540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84570e+03 1.02379e+04 3.28353e+01 4.79475e+00 -8.80345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74389e+04 -1.74709e+04 -1.17823e+05 3.13474e+04 -8.64756e+04 Temperature Pressure (bar) Constr. rmsd 3.21951e+02 -1.82050e+01 1.94043e-04 DD step 3577999 load imb.: force 48.1% Step Time Lambda 3578000 71560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15423e+03 1.05200e+04 3.95430e+01 7.06575e+00 -8.71510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79258e+04 -1.79158e+04 -1.17272e+05 3.17546e+04 -8.55172e+04 Temperature Pressure (bar) Constr. rmsd 3.26133e+02 7.04450e+01 1.96728e-04 DD step 3578999 load imb.: force 47.7% Step Time Lambda 3579000 71580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09016e+03 1.02150e+04 3.66160e+01 5.99678e+00 -8.77200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70168e+04 -1.78287e+04 -1.17218e+05 3.11520e+04 -8.60658e+04 Temperature Pressure (bar) Constr. rmsd 3.19944e+02 1.50297e+01 2.02050e-04 DD step 3579999 load imb.: force 46.9% Step Time Lambda 3580000 71600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97744e+03 1.04710e+04 4.26020e+01 6.22048e+00 -8.77530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79296e+04 -1.78929e+04 -1.18078e+05 3.15377e+04 -8.65405e+04 Temperature Pressure (bar) Constr. rmsd 3.23905e+02 7.25740e+00 1.93162e-04 DD step 3580999 load imb.: force 44.9% Step Time Lambda 3581000 71620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30443e+03 1.05116e+04 1.87872e+01 8.23837e+00 -8.73526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75415e+04 -1.80547e+04 -1.17106e+05 3.08236e+04 -8.62821e+04 Temperature Pressure (bar) Constr. rmsd 3.16571e+02 -1.46265e+01 1.93199e-04 DD step 3581999 load imb.: force 47.2% Step Time Lambda 3582000 71640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91358e+03 1.03073e+04 4.56902e+01 3.33767e+00 -8.68026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77513e+04 -1.77931e+04 -1.17077e+05 3.14598e+04 -8.56172e+04 Temperature Pressure (bar) Constr. rmsd 3.23105e+02 5.58050e+01 1.92237e-04 DD step 3582999 load imb.: force 45.7% Step Time Lambda 3583000 71660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16627e+03 1.04567e+04 4.03021e+01 7.35097e+00 -8.74858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78334e+04 -1.79148e+04 -1.17563e+05 3.13314e+04 -8.62319e+04 Temperature Pressure (bar) Constr. rmsd 3.21786e+02 -9.58835e+01 1.92816e-04 DD step 3583999 load imb.: force 42.8% Step Time Lambda 3584000 71680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93022e+03 1.01241e+04 4.16740e+01 7.29263e+00 -8.81146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73289e+04 -1.76268e+04 -1.17967e+05 3.12729e+04 -8.66942e+04 Temperature Pressure (bar) Constr. rmsd 3.21185e+02 -1.93194e+01 1.88746e-04 DD step 3584999 load imb.: force 42.4% Step Time Lambda 3585000 71700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98378e+03 1.02353e+04 2.27261e+01 7.76786e+00 -8.69722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73908e+04 -1.79642e+04 -1.17078e+05 3.06861e+04 -8.63914e+04 Temperature Pressure (bar) Constr. rmsd 3.15159e+02 -1.11570e+02 2.07078e-04 DD step 3585999 load imb.: force 45.7% Step Time Lambda 3586000 71720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97834e+03 1.02127e+04 3.62419e+01 1.07795e+01 -8.79496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75269e+04 -1.77775e+04 -1.18016e+05 3.09670e+04 -8.70489e+04 Temperature Pressure (bar) Constr. rmsd 3.18044e+02 -5.86961e-01 2.03931e-04 DD step 3586999 load imb.: force 46.9% Step Time Lambda 3587000 71740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83875e+03 1.04388e+04 4.55482e+01 6.96915e+00 -8.69717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75228e+04 -1.75778e+04 -1.16742e+05 3.14047e+04 -8.53375e+04 Temperature Pressure (bar) Constr. rmsd 3.22539e+02 -3.00594e+01 1.97820e-04 DD step 3587999 load imb.: force 46.1% Step Time Lambda 3588000 71760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01357e+03 1.02729e+04 3.86494e+01 1.57334e+00 -8.73111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72951e+04 -1.76888e+04 -1.16968e+05 3.09055e+04 -8.60629e+04 Temperature Pressure (bar) Constr. rmsd 3.17412e+02 -2.20085e+01 1.80616e-04 DD step 3588999 load imb.: force 48.9% Step Time Lambda 3589000 71780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89792e+03 1.01716e+04 4.39454e+01 4.59741e+00 -8.71654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72572e+04 -1.76476e+04 -1.16952e+05 3.12241e+04 -8.57280e+04 Temperature Pressure (bar) Constr. rmsd 3.20685e+02 -1.92098e+01 1.96332e-04 DD step 3589999 load imb.: force 46.5% Step Time Lambda 3590000 71800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93683e+03 1.01799e+04 3.28716e+01 7.06103e+00 -8.72142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73238e+04 -1.76321e+04 -1.17013e+05 3.12557e+04 -8.57577e+04 Temperature Pressure (bar) Constr. rmsd 3.21009e+02 -5.09317e+01 1.92205e-04 DD step 3590999 load imb.: force 43.7% Step Time Lambda 3591000 71820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01400e+03 1.03433e+04 4.28226e+01 3.48194e+00 -8.71845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74732e+04 -1.78870e+04 -1.17141e+05 3.12715e+04 -8.58697e+04 Temperature Pressure (bar) Constr. rmsd 3.21171e+02 -7.16690e+01 1.83105e-04 DD step 3591999 load imb.: force 45.5% Step Time Lambda 3592000 71840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05769e+03 1.04726e+04 3.79027e+01 1.09571e+01 -8.72343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79687e+04 -1.79263e+04 -1.17550e+05 3.07898e+04 -8.67604e+04 Temperature Pressure (bar) Constr. rmsd 3.16224e+02 4.33827e+01 1.87805e-04 DD step 3592999 load imb.: force 43.8% Step Time Lambda 3593000 71860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15173e+03 1.02862e+04 3.24190e+01 1.39226e+01 -8.76413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76389e+04 -1.79127e+04 -1.17709e+05 3.12382e+04 -8.64703e+04 Temperature Pressure (bar) Constr. rmsd 3.20830e+02 5.36267e+01 1.93024e-04 DD step 3593999 load imb.: force 46.0% Step Time Lambda 3594000 71880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06384e+03 1.03858e+04 2.93536e+01 1.45067e+01 -8.81856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78901e+04 -1.79289e+04 -1.18511e+05 3.10711e+04 -8.74400e+04 Temperature Pressure (bar) Constr. rmsd 3.19113e+02 -1.06974e+02 1.90683e-04 DD step 3594999 load imb.: force 49.3% Step Time Lambda 3595000 71900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02949e+03 1.02494e+04 4.03827e+01 2.77030e+00 -8.72520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72561e+04 -1.76846e+04 -1.16871e+05 3.16124e+04 -8.52583e+04 Temperature Pressure (bar) Constr. rmsd 3.24672e+02 -3.41259e+01 2.05371e-04 DD step 3595999 load imb.: force 43.9% Step Time Lambda 3596000 71920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05212e+03 1.02463e+04 3.77622e+01 4.18344e+00 -8.74949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69420e+04 -1.78368e+04 -1.16933e+05 3.13309e+04 -8.56025e+04 Temperature Pressure (bar) Constr. rmsd 3.21782e+02 -7.49661e+01 1.98914e-04 DD step 3596999 load imb.: force 42.8% Step Time Lambda 3597000 71940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41476e+03 1.05082e+04 4.39285e+01 4.70326e+00 -8.74047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80564e+04 -1.80619e+04 -1.17551e+05 3.12296e+04 -8.63218e+04 Temperature Pressure (bar) Constr. rmsd 3.20740e+02 1.22231e+01 1.98732e-04 DD step 3597999 load imb.: force 42.0% Step Time Lambda 3598000 71960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21737e+03 1.03855e+04 4.55109e+01 3.70303e+00 -8.75665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72051e+04 -1.78018e+04 -1.16921e+05 3.03935e+04 -8.65277e+04 Temperature Pressure (bar) Constr. rmsd 3.12154e+02 4.60323e+01 1.92397e-04 DD step 3598999 load imb.: force 45.9% Step Time Lambda 3599000 71980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11256e+03 1.04347e+04 4.85134e+01 2.64129e+00 -8.77855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75962e+04 -1.79528e+04 -1.17736e+05 3.14897e+04 -8.62464e+04 Temperature Pressure (bar) Constr. rmsd 3.23412e+02 5.30218e+01 1.87535e-04 DD step 3599999 load imb.: force 45.0% Step Time Lambda 3600000 72000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16053e+03 1.01279e+04 4.99440e+01 7.68058e+00 -8.72584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80022e+04 -1.78950e+04 -1.17810e+05 3.06700e+04 -8.71395e+04 Temperature Pressure (bar) Constr. rmsd 3.14994e+02 5.38382e+01 1.85982e-04 DD step 3600999 load imb.: force 49.2% Step Time Lambda 3601000 72020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29130e+03 1.03581e+04 3.97369e+01 4.26377e+00 -8.80108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71386e+04 -1.78262e+04 -1.17282e+05 3.15266e+04 -8.57556e+04 Temperature Pressure (bar) Constr. rmsd 3.23791e+02 1.15850e+01 1.95427e-04 DD step 3601999 load imb.: force 45.7% Step Time Lambda 3602000 72040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10829e+03 1.04723e+04 4.54641e+01 4.63149e+00 -8.69168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76056e+04 -1.77300e+04 -1.16622e+05 3.14977e+04 -8.51240e+04 Temperature Pressure (bar) Constr. rmsd 3.23495e+02 -9.29814e+01 2.09895e-04 DD step 3602999 load imb.: force 45.3% Step Time Lambda 3603000 72060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06852e+03 1.04423e+04 4.83046e+01 3.12528e+00 -8.75718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74490e+04 -1.79414e+04 -1.17400e+05 3.11959e+04 -8.62041e+04 Temperature Pressure (bar) Constr. rmsd 3.20395e+02 6.02651e+01 2.02090e-04 DD step 3603999 load imb.: force 47.1% Step Time Lambda 3604000 72080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11158e+03 1.04575e+04 4.32734e+01 3.63899e+00 -8.72221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77388e+04 -1.78892e+04 -1.17234e+05 3.12337e+04 -8.60005e+04 Temperature Pressure (bar) Constr. rmsd 3.20783e+02 8.44299e+01 2.02213e-04 DD step 3604999 load imb.: force 50.7% Step Time Lambda 3605000 72100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32728e+03 1.03277e+04 4.79205e+01 2.79105e+00 -8.78231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75017e+04 -1.78274e+04 -1.17447e+05 3.12466e+04 -8.62000e+04 Temperature Pressure (bar) Constr. rmsd 3.20915e+02 1.28542e+01 1.98665e-04 DD step 3605999 load imb.: force 43.7% Step Time Lambda 3606000 72120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41606e+03 1.03888e+04 4.94470e+01 6.68986e+00 -8.76900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76317e+04 -1.79794e+04 -1.17440e+05 3.16009e+04 -8.58392e+04 Temperature Pressure (bar) Constr. rmsd 3.24555e+02 -1.82919e+00 1.86468e-04 DD step 3606999 load imb.: force 45.2% Step Time Lambda 3607000 72140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09522e+03 1.03621e+04 4.26313e+01 7.62449e+00 -8.76552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76921e+04 -1.79196e+04 -1.17759e+05 3.11661e+04 -8.65933e+04 Temperature Pressure (bar) Constr. rmsd 3.20089e+02 2.03637e+01 2.03992e-04 DD step 3607999 load imb.: force 44.3% Step Time Lambda 3608000 72160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20288e+03 1.01965e+04 3.84830e+01 7.55050e+00 -8.73675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80441e+04 -1.79217e+04 -1.17888e+05 3.10965e+04 -8.67913e+04 Temperature Pressure (bar) Constr. rmsd 3.19374e+02 -3.64337e+01 2.01608e-04 DD step 3608999 load imb.: force 46.1% Step Time Lambda 3609000 72180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08214e+03 1.02401e+04 3.10870e+01 5.78854e+00 -8.72045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78308e+04 -1.77636e+04 -1.17440e+05 3.14275e+04 -8.60124e+04 Temperature Pressure (bar) Constr. rmsd 3.22773e+02 8.08631e+00 1.89049e-04 DD step 3609999 load imb.: force 49.0% Step Time Lambda 3610000 72200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94035e+03 1.02605e+04 4.77162e+01 1.04270e+01 -8.71527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74375e+04 -1.77459e+04 -1.17077e+05 3.14989e+04 -8.55782e+04 Temperature Pressure (bar) Constr. rmsd 3.23507e+02 1.00484e+02 2.07019e-04 DD step 3610999 load imb.: force 47.6% Step Time Lambda 3611000 72220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13661e+03 1.03198e+04 3.84928e+01 1.67149e+00 -8.74172e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74543e+04 -1.78093e+04 -1.17184e+05 3.04079e+04 -8.67763e+04 Temperature Pressure (bar) Constr. rmsd 3.12302e+02 1.33081e+00 1.88535e-04 DD step 3611999 load imb.: force 43.1% Step Time Lambda 3612000 72240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96943e+03 1.04155e+04 4.06605e+01 6.62026e+00 -8.76742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74952e+04 -1.78315e+04 -1.17569e+05 3.12058e+04 -8.63629e+04 Temperature Pressure (bar) Constr. rmsd 3.20497e+02 4.87493e+01 1.82379e-04 DD step 3612999 load imb.: force 45.8% Step Time Lambda 3613000 72260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10892e+03 1.04150e+04 3.97154e+01 9.32279e+00 -8.74265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75295e+04 -1.77678e+04 -1.17151e+05 3.07251e+04 -8.64257e+04 Temperature Pressure (bar) Constr. rmsd 3.15560e+02 -2.43122e+01 1.89592e-04 DD step 3613999 load imb.: force 45.8% Step Time Lambda 3614000 72280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34115e+03 1.05048e+04 5.31320e+01 6.59045e+00 -8.75178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79440e+04 -1.79421e+04 -1.17498e+05 3.15423e+04 -8.59559e+04 Temperature Pressure (bar) Constr. rmsd 3.23952e+02 3.01944e+01 2.03793e-04 DD step 3614999 load imb.: force 41.9% Step Time Lambda 3615000 72300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13897e+03 1.03355e+04 6.29537e+01 6.89378e+00 -8.71477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73366e+04 -1.77837e+04 -1.16724e+05 3.12746e+04 -8.54491e+04 Temperature Pressure (bar) Constr. rmsd 3.21203e+02 -7.79440e+01 1.94023e-04 DD step 3615999 load imb.: force 49.2% Step Time Lambda 3616000 72320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79151e+03 1.02355e+04 3.04532e+01 2.29120e+00 -8.69054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75345e+04 -1.75664e+04 -1.16947e+05 3.09874e+04 -8.59592e+04 Temperature Pressure (bar) Constr. rmsd 3.18254e+02 7.69688e+01 1.99026e-04 DD step 3616999 load imb.: force 46.9% Step Time Lambda 3617000 72340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05051e+03 1.03500e+04 3.50065e+01 6.36361e+00 -8.73870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77781e+04 -1.77064e+04 -1.17430e+05 3.10297e+04 -8.63998e+04 Temperature Pressure (bar) Constr. rmsd 3.18688e+02 4.60003e+01 1.94390e-04 DD step 3617999 load imb.: force 44.4% Step Time Lambda 3618000 72360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28443e+03 1.02761e+04 3.84896e+01 4.02995e+00 -8.78854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75185e+04 -1.78751e+04 -1.17676e+05 3.08444e+04 -8.68316e+04 Temperature Pressure (bar) Constr. rmsd 3.16784e+02 8.48014e+01 2.01379e-04 DD step 3618999 load imb.: force 43.8% Step Time Lambda 3619000 72380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08700e+03 1.04582e+04 5.32560e+01 4.72107e+00 -8.70552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76317e+04 -1.78123e+04 -1.16896e+05 3.07050e+04 -8.61910e+04 Temperature Pressure (bar) Constr. rmsd 3.15353e+02 -2.42525e+01 2.06551e-04 DD step 3619999 load imb.: force 45.6% Step Time Lambda 3620000 72400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26859e+03 1.04521e+04 3.90924e+01 2.95007e+00 -8.77375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77769e+04 -1.78402e+04 -1.17592e+05 3.10185e+04 -8.65734e+04 Temperature Pressure (bar) Constr. rmsd 3.18573e+02 -1.04690e+02 1.98465e-04 DD step 3620999 load imb.: force 47.0% Step Time Lambda 3621000 72420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09820e+03 1.03950e+04 4.46966e+01 6.21917e+00 -8.72319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80263e+04 -1.79801e+04 -1.17694e+05 3.13400e+04 -8.63542e+04 Temperature Pressure (bar) Constr. rmsd 3.21874e+02 1.27615e+02 2.04713e-04 DD step 3621999 load imb.: force 48.1% Step Time Lambda 3622000 72440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00235e+03 1.03092e+04 4.52801e+01 8.29819e+00 -8.73866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76242e+04 -1.77580e+04 -1.17404e+05 3.13096e+04 -8.60939e+04 Temperature Pressure (bar) Constr. rmsd 3.21563e+02 2.13938e+01 1.91434e-04 DD step 3622999 load imb.: force 50.9% Step Time Lambda 3623000 72460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02792e+03 1.02344e+04 5.29075e+01 9.97713e+00 -8.72331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73629e+04 -1.77235e+04 -1.16994e+05 3.12429e+04 -8.57515e+04 Temperature Pressure (bar) Constr. rmsd 3.20877e+02 -1.84858e+01 2.04581e-04 DD step 3623999 load imb.: force 46.6% Step Time Lambda 3624000 72480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80726e+03 1.06519e+04 3.66449e+01 4.27083e+00 -8.73910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73439e+04 -1.78512e+04 -1.17086e+05 3.10140e+04 -8.60720e+04 Temperature Pressure (bar) Constr. rmsd 3.18526e+02 -5.02724e+01 1.89383e-04 DD step 3624999 load imb.: force 41.3% Step Time Lambda 3625000 72500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06568e+03 1.03073e+04 6.20490e+01 4.47051e+00 -8.77594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69464e+04 -1.78623e+04 -1.17129e+05 3.12904e+04 -8.58383e+04 Temperature Pressure (bar) Constr. rmsd 3.21365e+02 -4.66646e+01 1.93889e-04 DD step 3625999 load imb.: force 44.6% Step Time Lambda 3626000 72520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32406e+03 1.04345e+04 4.10851e+01 4.58847e+00 -8.75448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80362e+04 -1.79455e+04 -1.17722e+05 3.12450e+04 -8.64772e+04 Temperature Pressure (bar) Constr. rmsd 3.20899e+02 -1.33930e+01 1.87002e-04 DD step 3626999 load imb.: force 44.7% Step Time Lambda 3627000 72540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17908e+03 1.01890e+04 2.91315e+01 5.35261e+00 -8.70588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69021e+04 -1.75785e+04 -1.16137e+05 3.04415e+04 -8.56954e+04 Temperature Pressure (bar) Constr. rmsd 3.12647e+02 6.96877e+00 1.78769e-04 DD step 3627999 load imb.: force 43.1% Step Time Lambda 3628000 72560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04822e+03 1.00713e+04 4.38462e+01 5.40190e+00 -8.77009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70361e+04 -1.77791e+04 -1.17347e+05 3.09873e+04 -8.63600e+04 Temperature Pressure (bar) Constr. rmsd 3.18253e+02 -6.18538e+01 1.86054e-04 DD step 3628999 load imb.: force 48.6% Step Time Lambda 3629000 72580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14515e+03 1.05460e+04 4.19905e+01 3.36268e+00 -8.72730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73657e+04 -1.77689e+04 -1.16671e+05 3.10310e+04 -8.56401e+04 Temperature Pressure (bar) Constr. rmsd 3.18701e+02 -2.19331e+01 1.99981e-04 DD step 3629999 load imb.: force 41.6% Step Time Lambda 3630000 72600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28700e+03 1.05790e+04 6.22028e+01 1.37660e+00 -8.75287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79553e+04 -1.79496e+04 -1.17504e+05 3.13377e+04 -8.61662e+04 Temperature Pressure (bar) Constr. rmsd 3.21851e+02 -1.30071e+01 1.94431e-04 DD step 3630999 load imb.: force 43.8% Step Time Lambda 3631000 72620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20653e+03 1.02574e+04 5.00681e+01 4.37638e+00 -8.80220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72917e+04 -1.77658e+04 -1.17561e+05 3.05331e+04 -8.70280e+04 Temperature Pressure (bar) Constr. rmsd 3.13588e+02 5.38368e-01 2.01247e-04 DD step 3631999 load imb.: force 46.5% Step Time Lambda 3632000 72640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24686e+03 1.03671e+04 5.52910e+01 1.08094e+01 -8.78377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73328e+04 -1.78072e+04 -1.17298e+05 3.14910e+04 -8.58067e+04 Temperature Pressure (bar) Constr. rmsd 3.23425e+02 1.48452e+01 2.00916e-04 DD step 3632999 load imb.: force 44.3% Step Time Lambda 3633000 72660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15876e+03 1.02900e+04 6.63026e+01 4.50949e+00 -8.71654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74161e+04 -1.77263e+04 -1.16788e+05 3.10397e+04 -8.57485e+04 Temperature Pressure (bar) Constr. rmsd 3.18790e+02 -3.59576e+01 2.10600e-04 DD step 3633999 load imb.: force 45.6% Step Time Lambda 3634000 72680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21271e+03 1.02707e+04 5.40069e+01 1.61120e+00 -8.75588e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67828e+04 -1.77401e+04 -1.16543e+05 3.12202e+04 -8.53225e+04 Temperature Pressure (bar) Constr. rmsd 3.20644e+02 9.64522e+00 2.06376e-04 DD step 3634999 load imb.: force 45.3% Step Time Lambda 3635000 72700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10238e+03 1.03930e+04 3.65577e+01 4.63579e+00 -8.77528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73447e+04 -1.78148e+04 -1.17376e+05 3.13459e+04 -8.60298e+04 Temperature Pressure (bar) Constr. rmsd 3.21935e+02 9.56939e+01 1.90216e-04 DD step 3635999 load imb.: force 48.3% Step Time Lambda 3636000 72720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24374e+03 1.02421e+04 3.60293e+01 1.73452e+00 -8.75070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74298e+04 -1.78275e+04 -1.17241e+05 3.11663e+04 -8.60744e+04 Temperature Pressure (bar) Constr. rmsd 3.20090e+02 -3.02545e+01 2.00349e-04 DD step 3636999 load imb.: force 43.2% Step Time Lambda 3637000 72740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28065e+03 1.02544e+04 4.94266e+01 6.08731e+00 -8.70829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67593e+04 -1.78365e+04 -1.16088e+05 3.12816e+04 -8.48065e+04 Temperature Pressure (bar) Constr. rmsd 3.21275e+02 -2.02196e+01 1.97337e-04 DD step 3637999 load imb.: force 46.1% Step Time Lambda 3638000 72760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11758e+03 1.02251e+04 3.94379e+01 6.54938e+00 -8.74950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74776e+04 -1.76805e+04 -1.17264e+05 3.18630e+04 -8.54014e+04 Temperature Pressure (bar) Constr. rmsd 3.27246e+02 2.60292e+01 1.88729e-04 DD step 3638999 load imb.: force 52.3% Step Time Lambda 3639000 72780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01472e+03 1.02588e+04 4.22218e+01 2.73299e+00 -8.73882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80161e+04 -1.79066e+04 -1.17992e+05 3.10057e+04 -8.69868e+04 Temperature Pressure (bar) Constr. rmsd 3.18441e+02 -1.12256e+01 1.85420e-04 DD step 3639999 load imb.: force 45.9% Step Time Lambda 3640000 72800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03872e+03 1.02231e+04 3.96683e+01 6.79947e+00 -8.69143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76967e+04 -1.76693e+04 -1.16972e+05 3.18181e+04 -8.51540e+04 Temperature Pressure (bar) Constr. rmsd 3.26785e+02 -2.43390e+01 2.07140e-04 DD step 3640999 load imb.: force 41.6% Step Time Lambda 3641000 72820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14872e+03 1.02166e+04 2.01787e+01 3.50403e+00 -8.79429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70963e+04 -1.80127e+04 -1.17663e+05 3.09726e+04 -8.66902e+04 Temperature Pressure (bar) Constr. rmsd 3.18101e+02 -3.57585e+01 1.86349e-04 DD step 3641999 load imb.: force 43.6% Step Time Lambda 3642000 72840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89201e+03 1.02848e+04 4.49564e+01 6.22523e+00 -8.75437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71024e+04 -1.79470e+04 -1.17365e+05 3.14341e+04 -8.59310e+04 Temperature Pressure (bar) Constr. rmsd 3.22841e+02 -4.09807e+01 2.05027e-04 DD step 3642999 load imb.: force 42.4% Step Time Lambda 3643000 72860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82301e+03 1.03212e+04 4.46307e+01 1.49475e+00 -8.75003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75437e+04 -1.77957e+04 -1.17649e+05 3.15650e+04 -8.60844e+04 Temperature Pressure (bar) Constr. rmsd 3.24185e+02 -4.34654e+01 1.96111e-04 DD step 3643999 load imb.: force 43.3% Step Time Lambda 3644000 72880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00908e+03 1.05831e+04 4.71167e+01 7.86215e+00 -8.74252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80622e+04 -1.79806e+04 -1.17821e+05 3.16415e+04 -8.61793e+04 Temperature Pressure (bar) Constr. rmsd 3.24972e+02 -5.62505e+01 1.94428e-04 DD step 3644999 load imb.: force 46.6% Step Time Lambda 3645000 72900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01993e+03 1.02802e+04 4.04039e+01 5.18236e+00 -8.72176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76131e+04 -1.78299e+04 -1.17315e+05 3.11291e+04 -8.61859e+04 Temperature Pressure (bar) Constr. rmsd 3.19708e+02 2.54311e+01 2.01659e-04 DD step 3645999 load imb.: force 43.0% Step Time Lambda 3646000 72920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20758e+03 1.04123e+04 2.98302e+01 3.84191e+00 -8.74290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76699e+04 -1.80588e+04 -1.17504e+05 3.08564e+04 -8.66478e+04 Temperature Pressure (bar) Constr. rmsd 3.16907e+02 -3.05397e+01 1.83290e-04 DD step 3646999 load imb.: force 44.5% Step Time Lambda 3647000 72940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27246e+03 1.02628e+04 3.25066e+01 2.95807e+00 -8.79176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76237e+04 -1.77563e+04 -1.17727e+05 3.10605e+04 -8.66664e+04 Temperature Pressure (bar) Constr. rmsd 3.19004e+02 -1.18561e+01 1.95623e-04 DD step 3647999 load imb.: force 44.8% Step Time Lambda 3648000 72960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36553e+03 1.04108e+04 2.98747e+01 4.94795e+00 -8.73163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79555e+04 -1.80084e+04 -1.17469e+05 3.06742e+04 -8.67949e+04 Temperature Pressure (bar) Constr. rmsd 3.15036e+02 7.05690e+01 1.80918e-04 DD step 3648999 load imb.: force 44.0% Step Time Lambda 3649000 72980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09810e+03 1.02743e+04 3.76704e+01 4.08677e+00 -8.74192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75119e+04 -1.77858e+04 -1.17303e+05 3.13738e+04 -8.59290e+04 Temperature Pressure (bar) Constr. rmsd 3.22222e+02 -1.24886e+00 1.93712e-04 DD step 3649999 load imb.: force 44.7% Step Time Lambda 3650000 73000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96436e+03 1.02411e+04 5.02668e+01 5.42218e+00 -8.70496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74659e+04 -1.78070e+04 -1.17061e+05 3.11993e+04 -8.58620e+04 Temperature Pressure (bar) Constr. rmsd 3.20430e+02 -2.43798e+01 2.04059e-04 DD step 3650999 load imb.: force 48.4% Step Time Lambda 3651000 73020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03635e+03 1.01852e+04 4.81820e+01 1.63653e+00 -8.74915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73973e+04 -1.77006e+04 -1.17318e+05 3.09648e+04 -8.63532e+04 Temperature Pressure (bar) Constr. rmsd 3.18021e+02 2.96054e+01 1.96435e-04 DD step 3651999 load imb.: force 45.8% Step Time Lambda 3652000 73040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14836e+03 1.02623e+04 3.43071e+01 5.64880e+00 -8.82605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76562e+04 -1.77678e+04 -1.18234e+05 3.10016e+04 -8.72323e+04 Temperature Pressure (bar) Constr. rmsd 3.18399e+02 2.46539e+01 2.14216e-04 DD step 3652999 load imb.: force 45.6% Step Time Lambda 3653000 73060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92741e+03 1.03609e+04 4.51359e+01 9.99197e+00 -8.71605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73359e+04 -1.77397e+04 -1.16893e+05 3.07380e+04 -8.61546e+04 Temperature Pressure (bar) Constr. rmsd 3.15692e+02 -5.37238e+01 1.83373e-04 DD step 3653999 load imb.: force 41.2% Step Time Lambda 3654000 73080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24411e+03 1.02861e+04 2.87998e+01 7.67373e+00 -8.78291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75251e+04 -1.79644e+04 -1.17752e+05 3.06235e+04 -8.71284e+04 Temperature Pressure (bar) Constr. rmsd 3.14516e+02 3.98892e+01 1.82866e-04 DD step 3654999 load imb.: force 42.2% Step Time Lambda 3655000 73100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06792e+03 1.02001e+04 6.46100e+01 6.46959e+00 -8.71625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70315e+04 -1.77781e+04 -1.16633e+05 3.11939e+04 -8.54391e+04 Temperature Pressure (bar) Constr. rmsd 3.20374e+02 -2.88972e+00 1.95914e-04 DD step 3655999 load imb.: force 44.1% Step Time Lambda 3656000 73120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43570e+03 1.04080e+04 1.96423e+01 6.07635e+00 -8.73136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72701e+04 -1.78692e+04 -1.16583e+05 3.10528e+04 -8.55306e+04 Temperature Pressure (bar) Constr. rmsd 3.18925e+02 -4.34548e+01 1.98472e-04 DD step 3656999 load imb.: force 44.6% Step Time Lambda 3657000 73140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98700e+03 1.03659e+04 4.20903e+01 7.32689e+00 -8.72360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74374e+04 -1.77785e+04 -1.17050e+05 3.11404e+04 -8.59092e+04 Temperature Pressure (bar) Constr. rmsd 3.19825e+02 4.62469e+01 2.00909e-04 DD step 3657999 load imb.: force 44.2% Step Time Lambda 3658000 73160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15592e+03 1.02638e+04 2.77017e+01 8.46881e+00 -8.70872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71345e+04 -1.79023e+04 -1.16668e+05 3.08057e+04 -8.58624e+04 Temperature Pressure (bar) Constr. rmsd 3.16388e+02 -4.08223e+01 1.84376e-04 DD step 3658999 load imb.: force 45.9% Step Time Lambda 3659000 73180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89323e+03 1.02337e+04 3.58081e+01 2.47020e+00 -8.70681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73263e+04 -1.78095e+04 -1.17039e+05 3.11585e+04 -8.58801e+04 Temperature Pressure (bar) Constr. rmsd 3.20011e+02 -4.24240e+01 1.72129e-04 DD step 3659999 load imb.: force 46.6% Step Time Lambda 3660000 73200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12553e+03 1.03162e+04 4.43523e+01 3.33171e+00 -8.70560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77971e+04 -1.81457e+04 -1.17509e+05 3.13657e+04 -8.61438e+04 Temperature Pressure (bar) Constr. rmsd 3.22138e+02 -2.63987e+01 1.95431e-04 DD step 3660999 load imb.: force 46.0% Step Time Lambda 3661000 73220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12686e+03 1.02436e+04 3.34492e+01 1.86213e+00 -8.74779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76352e+04 -1.79541e+04 -1.17661e+05 3.06506e+04 -8.70109e+04 Temperature Pressure (bar) Constr. rmsd 3.14794e+02 -5.54865e+01 1.83388e-04 DD step 3661999 load imb.: force 48.5% Step Time Lambda 3662000 73240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05018e+03 1.05354e+04 2.85704e+01 3.56947e+00 -8.75396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76358e+04 -1.79180e+04 -1.17476e+05 3.13737e+04 -8.61020e+04 Temperature Pressure (bar) Constr. rmsd 3.22221e+02 -6.22218e+01 1.90458e-04 DD step 3662999 load imb.: force 47.7% Step Time Lambda 3663000 73260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43398e+03 1.04758e+04 4.34919e+01 2.14695e+00 -8.75956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67100e+04 -1.78144e+04 -1.16165e+05 3.07617e+04 -8.54029e+04 Temperature Pressure (bar) Constr. rmsd 3.15935e+02 -4.27121e+01 2.02105e-04 DD step 3663999 load imb.: force 48.1% Step Time Lambda 3664000 73280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10409e+03 1.03919e+04 3.21310e+01 1.31898e+01 -8.73329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76048e+04 -1.78224e+04 -1.17219e+05 3.11886e+04 -8.60302e+04 Temperature Pressure (bar) Constr. rmsd 3.20320e+02 -2.69862e+00 1.87624e-04 DD step 3664999 load imb.: force 50.4% Step Time Lambda 3665000 73300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25607e+03 1.01759e+04 3.32407e+01 3.81165e+00 -8.75635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73276e+04 -1.77098e+04 -1.17132e+05 3.08398e+04 -8.62921e+04 Temperature Pressure (bar) Constr. rmsd 3.16737e+02 3.02042e+01 1.88624e-04 DD step 3665999 load imb.: force 48.3% Step Time Lambda 3666000 73320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93819e+03 1.01653e+04 3.13191e+01 7.67286e+00 -8.68016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78439e+04 -1.77563e+04 -1.17259e+05 3.09962e+04 -8.62631e+04 Temperature Pressure (bar) Constr. rmsd 3.18344e+02 1.57844e+00 2.16404e-04 DD step 3666999 load imb.: force 43.9% Step Time Lambda 3667000 73340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.45205e+03 1.02843e+04 2.85321e+01 1.35537e+01 -8.76455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71961e+04 -1.79061e+04 -1.16969e+05 3.10778e+04 -8.58916e+04 Temperature Pressure (bar) Constr. rmsd 3.19181e+02 -2.20963e+01 1.81777e-04 DD step 3667999 load imb.: force 42.2% Step Time Lambda 3668000 73360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05600e+03 1.00794e+04 3.23969e+01 2.82506e+00 -8.74842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71973e+04 -1.76971e+04 -1.17208e+05 3.13206e+04 -8.58874e+04 Temperature Pressure (bar) Constr. rmsd 3.21675e+02 2.08385e+00 1.85282e-04 DD step 3668999 load imb.: force 48.4% Step Time Lambda 3669000 73380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14740e+03 1.01552e+04 3.21052e+01 6.36179e+00 -8.76149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70647e+04 -1.77337e+04 -1.17072e+05 3.11934e+04 -8.58788e+04 Temperature Pressure (bar) Constr. rmsd 3.20369e+02 -1.49633e+01 1.79496e-04 DD step 3669999 load imb.: force 45.7% Step Time Lambda 3670000 73400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16876e+03 1.03705e+04 3.47148e+01 8.46413e+00 -8.74377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80818e+04 -1.79154e+04 -1.17852e+05 3.11133e+04 -8.67390e+04 Temperature Pressure (bar) Constr. rmsd 3.19546e+02 5.84908e+01 1.97030e-04 DD step 3670999 load imb.: force 44.4% Step Time Lambda 3671000 73420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13529e+03 1.01962e+04 2.77135e+01 9.05640e+00 -8.77291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73067e+04 -1.80321e+04 -1.17700e+05 3.11791e+04 -8.65206e+04 Temperature Pressure (bar) Constr. rmsd 3.20223e+02 -1.47569e+01 1.91055e-04 DD step 3671999 load imb.: force 45.9% Step Time Lambda 3672000 73440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11062e+03 1.02504e+04 3.30390e+01 4.38718e+00 -8.74171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73685e+04 -1.77779e+04 -1.17165e+05 3.08169e+04 -8.63482e+04 Temperature Pressure (bar) Constr. rmsd 3.16502e+02 2.04247e+01 1.86127e-04 DD step 3672999 load imb.: force 46.2% Step Time Lambda 3673000 73460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15088e+03 1.03255e+04 3.61173e+01 4.45364e+00 -8.68600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75497e+04 -1.80324e+04 -1.16925e+05 3.17386e+04 -8.51866e+04 Temperature Pressure (bar) Constr. rmsd 3.25969e+02 -6.60028e+01 1.97734e-04 DD step 3673999 load imb.: force 46.2% Step Time Lambda 3674000 73480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30075e+03 1.02960e+04 3.83557e+01 4.98683e+00 -8.71785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74319e+04 -1.79800e+04 -1.16950e+05 3.13911e+04 -8.55591e+04 Temperature Pressure (bar) Constr. rmsd 3.22400e+02 1.07305e+01 1.97638e-04 DD step 3674999 load imb.: force 46.0% Step Time Lambda 3675000 73500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89777e+03 1.02986e+04 4.89530e+01 1.27870e+01 -8.73104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75035e+04 -1.78568e+04 -1.17412e+05 3.12667e+04 -8.61458e+04 Temperature Pressure (bar) Constr. rmsd 3.21122e+02 -1.33728e+00 1.99250e-04 DD step 3675999 load imb.: force 43.3% Step Time Lambda 3676000 73520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21454e+03 1.02944e+04 2.68547e+01 5.46544e+00 -8.72169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72419e+04 -1.77799e+04 -1.16697e+05 3.13743e+04 -8.53231e+04 Temperature Pressure (bar) Constr. rmsd 3.22227e+02 -5.20153e+01 2.03316e-04 DD step 3676999 load imb.: force 41.6% Step Time Lambda 3677000 73540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.72825e+03 1.02596e+04 5.20630e+01 8.45136e+00 -8.76426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69278e+04 -1.77606e+04 -1.16283e+05 3.06030e+04 -8.56796e+04 Temperature Pressure (bar) Constr. rmsd 3.14306e+02 -4.00023e+01 1.85715e-04 DD step 3677999 load imb.: force 45.7% Step Time Lambda 3678000 73560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15173e+03 1.01539e+04 4.04262e+01 5.16966e+00 -8.78220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78255e+04 -1.76846e+04 -1.17981e+05 3.09829e+04 -8.69980e+04 Temperature Pressure (bar) Constr. rmsd 3.18207e+02 9.79157e+01 1.83441e-04 DD step 3678999 load imb.: force 45.8% Step Time Lambda 3679000 73580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83086e+03 1.02292e+04 3.10067e+01 6.07436e+00 -8.75956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74085e+04 -1.76465e+04 -1.17553e+05 3.10375e+04 -8.65159e+04 Temperature Pressure (bar) Constr. rmsd 3.18768e+02 4.79189e+01 2.06964e-04 DD step 3679999 load imb.: force 44.3% Step Time Lambda 3680000 73600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01147e+03 1.02229e+04 4.48809e+01 7.84454e+00 -8.73824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77854e+04 -1.79369e+04 -1.17818e+05 3.10938e+04 -8.67238e+04 Temperature Pressure (bar) Constr. rmsd 3.19346e+02 6.12233e+01 1.86545e-04 DD step 3680999 load imb.: force 44.4% Step Time Lambda 3681000 73620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19520e+03 1.03842e+04 2.21436e+01 1.74853e+00 -8.72647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70826e+04 -1.79356e+04 -1.16680e+05 3.11071e+04 -8.55725e+04 Temperature Pressure (bar) Constr. rmsd 3.19483e+02 -7.65079e+01 2.13826e-04 DD step 3681999 load imb.: force 42.1% Step Time Lambda 3682000 73640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99069e+03 1.02473e+04 4.21240e+01 6.05632e+00 -8.72370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69788e+04 -1.78385e+04 -1.16768e+05 3.06100e+04 -8.61582e+04 Temperature Pressure (bar) Constr. rmsd 3.14377e+02 -3.10556e+01 2.03665e-04 DD step 3682999 load imb.: force 45.0% Step Time Lambda 3683000 73660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11455e+03 1.00118e+04 4.85783e+01 1.31680e+00 -8.76494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72601e+04 -1.76070e+04 -1.17340e+05 3.13176e+04 -8.60226e+04 Temperature Pressure (bar) Constr. rmsd 3.21645e+02 2.65886e+00 1.91118e-04 DD step 3683999 load imb.: force 46.4% Step Time Lambda 3684000 73680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29276e+03 1.02630e+04 3.23655e+01 4.11770e+00 -8.76909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73381e+04 -1.78574e+04 -1.17294e+05 3.09567e+04 -8.63375e+04 Temperature Pressure (bar) Constr. rmsd 3.17938e+02 2.55755e+01 1.88437e-04 DD step 3684999 load imb.: force 47.9% Step Time Lambda 3685000 73700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27092e+03 1.03931e+04 4.46905e+01 3.25387e+00 -8.76681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78193e+04 -1.79363e+04 -1.17712e+05 3.10836e+04 -8.66282e+04 Temperature Pressure (bar) Constr. rmsd 3.19241e+02 -1.03252e+01 1.95062e-04 DD step 3685999 load imb.: force 47.3% Step Time Lambda 3686000 73720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03141e+03 1.03630e+04 4.22987e+01 9.65951e+00 -8.75762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77844e+04 -1.77651e+04 -1.17679e+05 3.10605e+04 -8.66189e+04 Temperature Pressure (bar) Constr. rmsd 3.19004e+02 -3.29389e+01 2.04527e-04 DD step 3686999 load imb.: force 42.0% Step Time Lambda 3687000 73740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37869e+03 1.03709e+04 4.22978e+01 1.46925e+00 -8.76542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73752e+04 -1.78491e+04 -1.17085e+05 3.09339e+04 -8.61513e+04 Temperature Pressure (bar) Constr. rmsd 3.17704e+02 -4.18737e+01 2.00982e-04 DD step 3687999 load imb.: force 45.1% Step Time Lambda 3688000 73760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02828e+03 1.03611e+04 3.06520e+01 4.24287e+00 -8.73011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81173e+04 -1.76699e+04 -1.17664e+05 3.08568e+04 -8.68072e+04 Temperature Pressure (bar) Constr. rmsd 3.16912e+02 1.52963e+01 1.80679e-04 DD step 3688999 load imb.: force 46.7% Step Time Lambda 3689000 73780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18265e+03 1.04792e+04 2.27688e+01 5.71636e+00 -8.77947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79353e+04 -1.80084e+04 -1.18048e+05 3.12725e+04 -8.67756e+04 Temperature Pressure (bar) Constr. rmsd 3.21182e+02 5.97031e+01 1.98146e-04 DD step 3689999 load imb.: force 42.2% Step Time Lambda 3690000 73800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16713e+03 1.03127e+04 2.85721e+01 2.09877e+00 -8.70697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73817e+04 -1.77960e+04 -1.16737e+05 3.12744e+04 -8.54625e+04 Temperature Pressure (bar) Constr. rmsd 3.21201e+02 -1.25204e+02 1.93242e-04 DD step 3690999 load imb.: force 45.8% Step Time Lambda 3691000 73820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89480e+03 1.01552e+04 4.07730e+01 2.32013e+00 -8.73621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71757e+04 -1.75763e+04 -1.17021e+05 3.15679e+04 -8.54530e+04 Temperature Pressure (bar) Constr. rmsd 3.24216e+02 1.59416e+01 1.81721e-04 DD step 3691999 load imb.: force 48.6% Step Time Lambda 3692000 73840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00578e+03 1.03543e+04 2.38433e+01 4.22544e+00 -8.73491e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72411e+04 -1.78378e+04 -1.17040e+05 3.14633e+04 -8.55765e+04 Temperature Pressure (bar) Constr. rmsd 3.23141e+02 -3.55700e+01 1.99462e-04 DD step 3692999 load imb.: force 46.6% Step Time Lambda 3693000 73860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46524e+03 1.00940e+04 5.11596e+01 1.88272e+00 -8.77934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75634e+04 -1.79158e+04 -1.17660e+05 3.13421e+04 -8.63181e+04 Temperature Pressure (bar) Constr. rmsd 3.21897e+02 9.72555e-01 1.96409e-04 DD step 3693999 load imb.: force 44.7% Step Time Lambda 3694000 73880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00017e+03 1.03382e+04 2.86392e+01 5.75537e+00 -8.74765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72687e+04 -1.76379e+04 -1.17010e+05 3.12555e+04 -8.57548e+04 Temperature Pressure (bar) Constr. rmsd 3.21007e+02 -5.81232e+01 1.97042e-04 DD step 3694999 load imb.: force 41.6% Step Time Lambda 3695000 73900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15454e+03 1.02859e+04 3.59934e+01 1.58503e+01 -8.71541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69973e+04 -1.78270e+04 -1.16486e+05 3.11026e+04 -8.53835e+04 Temperature Pressure (bar) Constr. rmsd 3.19436e+02 4.90068e+01 1.91951e-04 DD step 3695999 load imb.: force 46.6% Step Time Lambda 3696000 73920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80277e+03 1.02778e+04 3.94612e+01 3.53104e+00 -8.74412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75366e+04 -1.78872e+04 -1.17741e+05 3.13920e+04 -8.63495e+04 Temperature Pressure (bar) Constr. rmsd 3.22408e+02 1.19257e+01 1.88932e-04 DD step 3696999 load imb.: force 43.9% Step Time Lambda 3697000 73940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15883e+03 1.02753e+04 3.69871e+01 1.98795e+00 -8.75064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70578e+04 -1.78266e+04 -1.16918e+05 3.12820e+04 -8.56358e+04 Temperature Pressure (bar) Constr. rmsd 3.21279e+02 -1.82716e+00 1.95239e-04 DD step 3697999 load imb.: force 43.2% Step Time Lambda 3698000 73960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25688e+03 1.02587e+04 5.62796e+01 5.80187e+00 -8.72234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81132e+04 -1.77973e+04 -1.17556e+05 3.09161e+04 -8.66401e+04 Temperature Pressure (bar) Constr. rmsd 3.17521e+02 8.21982e+01 1.94352e-04 DD step 3698999 load imb.: force 47.8% Step Time Lambda 3699000 73980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90388e+03 1.04744e+04 6.44876e+01 2.80664e+00 -8.73887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74756e+04 -1.78790e+04 -1.17298e+05 3.15737e+04 -8.57240e+04 Temperature Pressure (bar) Constr. rmsd 3.24274e+02 -2.63869e+01 2.05949e-04 DD step 3699999 load imb.: force 44.5% Step Time Lambda 3700000 74000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31143e+03 1.02833e+04 5.49070e+01 1.32791e+01 -8.77389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77021e+04 -1.78319e+04 -1.17610e+05 3.10868e+04 -8.65232e+04 Temperature Pressure (bar) Constr. rmsd 3.19275e+02 -5.50311e+01 1.97916e-04 DD step 3700999 load imb.: force 49.4% Step Time Lambda 3701000 74020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43382e+03 1.02262e+04 2.53560e+01 6.11638e+00 -8.76188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73777e+04 -1.77707e+04 -1.17076e+05 3.14882e+04 -8.55875e+04 Temperature Pressure (bar) Constr. rmsd 3.23396e+02 -2.30482e+01 1.87644e-04 DD step 3701999 load imb.: force 45.6% Step Time Lambda 3702000 74040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17828e+03 1.02771e+04 4.49520e+01 6.48623e+00 -8.73960e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76806e+04 -1.77830e+04 -1.17353e+05 3.07801e+04 -8.65727e+04 Temperature Pressure (bar) Constr. rmsd 3.16124e+02 2.08799e+01 1.94405e-04 DD step 3702999 load imb.: force 45.9% Step Time Lambda 3703000 74060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27944e+03 1.05598e+04 1.71884e+01 4.40051e+00 -8.75471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79462e+04 -1.80935e+04 -1.17726e+05 3.06276e+04 -8.70983e+04 Temperature Pressure (bar) Constr. rmsd 3.14558e+02 4.66912e+01 2.00884e-04 DD step 3703999 load imb.: force 45.1% Step Time Lambda 3704000 74080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99583e+03 1.01971e+04 1.90913e+01 6.92757e+00 -8.75133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77121e+04 -1.78243e+04 -1.17831e+05 3.14856e+04 -8.63451e+04 Temperature Pressure (bar) Constr. rmsd 3.23370e+02 3.73054e+01 1.91204e-04 DD step 3704999 load imb.: force 47.5% Step Time Lambda 3705000 74100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99022e+03 1.01780e+04 3.37930e+01 5.21384e+00 -8.70352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77345e+04 -1.77970e+04 -1.17360e+05 3.07980e+04 -8.65615e+04 Temperature Pressure (bar) Constr. rmsd 3.16309e+02 2.96317e+01 2.04357e-04 DD step 3705999 load imb.: force 44.7% Step Time Lambda 3706000 74120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16008e+03 1.05598e+04 2.90029e+01 4.18311e+00 -8.66287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81810e+04 -1.79689e+04 -1.17026e+05 3.19723e+04 -8.50533e+04 Temperature Pressure (bar) Constr. rmsd 3.28368e+02 -1.26020e+01 1.98091e-04 DD step 3706999 load imb.: force 45.0% Step Time Lambda 3707000 74140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90028e+03 1.02347e+04 3.45326e+01 3.37450e+00 -8.69198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72429e+04 -1.76541e+04 -1.16644e+05 3.10972e+04 -8.55467e+04 Temperature Pressure (bar) Constr. rmsd 3.19381e+02 -1.96604e+01 1.90003e-04 DD step 3707999 load imb.: force 45.8% Step Time Lambda 3708000 74160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92102e+03 1.03903e+04 4.72267e+01 4.26023e+00 -8.71981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79260e+04 -1.78375e+04 -1.17599e+05 3.17973e+04 -8.58015e+04 Temperature Pressure (bar) Constr. rmsd 3.26571e+02 1.27084e+02 1.96325e-04 DD step 3708999 load imb.: force 47.8% Step Time Lambda 3709000 74180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89324e+03 1.03878e+04 2.36641e+01 3.41318e+00 -8.81081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76638e+04 -1.76706e+04 -1.18134e+05 3.12731e+04 -8.68612e+04 Temperature Pressure (bar) Constr. rmsd 3.21188e+02 -6.93080e+01 2.02427e-04 DD step 3709999 load imb.: force 45.8% Step Time Lambda 3710000 74200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06474e+03 1.04134e+04 3.73943e+01 8.86953e+00 -8.79423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75911e+04 -1.78952e+04 -1.17904e+05 3.10330e+04 -8.68713e+04 Temperature Pressure (bar) Constr. rmsd 3.18721e+02 1.67671e+01 1.99603e-04 DD step 3710999 load imb.: force 43.8% Step Time Lambda 3711000 74220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19810e+03 1.04225e+04 3.91414e+01 6.20608e+00 -8.75370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79290e+04 -1.78803e+04 -1.17680e+05 3.16034e+04 -8.60769e+04 Temperature Pressure (bar) Constr. rmsd 3.24580e+02 -1.09363e+02 2.07763e-04 DD step 3711999 load imb.: force 49.3% Step Time Lambda 3712000 74240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13116e+03 1.03741e+04 4.24362e+01 6.74472e+00 -8.68237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80785e+04 -1.78267e+04 -1.17174e+05 3.11479e+04 -8.60266e+04 Temperature Pressure (bar) Constr. rmsd 3.19902e+02 1.35843e+02 2.06809e-04 Writing checkpoint, step 3712505 at Tue Dec 2 17:07:06 2014 DD step 3712999 load imb.: force 42.7% Step Time Lambda 3713000 74260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17236e+03 1.04165e+04 4.64320e+01 1.19861e+01 -8.76549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78694e+04 -1.79096e+04 -1.17787e+05 3.14852e+04 -8.63015e+04 Temperature Pressure (bar) Constr. rmsd 3.23366e+02 3.12853e+01 2.20840e-04 DD step 3713999 load imb.: force 43.2% Step Time Lambda 3714000 74280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83649e+03 1.00869e+04 4.38472e+01 1.12175e+01 -8.69081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71565e+04 -1.77534e+04 -1.16840e+05 3.10426e+04 -8.57970e+04 Temperature Pressure (bar) Constr. rmsd 3.18820e+02 -3.11165e+00 1.84957e-04 DD step 3714999 load imb.: force 42.5% Step Time Lambda 3715000 74300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11439e+03 1.03924e+04 3.44423e+01 4.06293e+00 -8.71551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76110e+04 -1.78640e+04 -1.17085e+05 3.14994e+04 -8.55853e+04 Temperature Pressure (bar) Constr. rmsd 3.23511e+02 5.95103e+01 1.96787e-04 DD step 3715999 load imb.: force 42.9% Step Time Lambda 3716000 74320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93901e+03 1.03101e+04 3.41905e+01 3.69364e+00 -8.72259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72658e+04 -1.76577e+04 -1.16863e+05 3.12880e+04 -8.55745e+04 Temperature Pressure (bar) Constr. rmsd 3.21341e+02 3.39692e+00 1.98027e-04 DD step 3716999 load imb.: force 44.1% Step Time Lambda 3717000 74340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93523e+03 1.00415e+04 3.21066e+01 6.63202e+00 -8.73166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70269e+04 -1.75698e+04 -1.16898e+05 3.14240e+04 -8.54738e+04 Temperature Pressure (bar) Constr. rmsd 3.22738e+02 -9.30548e-01 1.87363e-04 DD step 3717999 load imb.: force 44.2% Step Time Lambda 3718000 74360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03638e+03 1.04665e+04 2.79793e+01 3.51348e+00 -8.74414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74909e+04 -1.76167e+04 -1.17015e+05 3.11708e+04 -8.58437e+04 Temperature Pressure (bar) Constr. rmsd 3.20137e+02 1.41433e+01 1.99127e-04 DD step 3718999 load imb.: force 45.4% Step Time Lambda 3719000 74380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98142e+03 1.01626e+04 4.51971e+01 2.63083e+00 -8.73730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76446e+04 -1.77350e+04 -1.17561e+05 3.12554e+04 -8.63052e+04 Temperature Pressure (bar) Constr. rmsd 3.21006e+02 -4.51910e+01 1.98259e-04 DD step 3719999 load imb.: force 45.4% Step Time Lambda 3720000 74400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05141e+03 9.98420e+03 3.42855e+01 3.02669e+00 -8.72679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70670e+04 -1.76492e+04 -1.16911e+05 3.12921e+04 -8.56191e+04 Temperature Pressure (bar) Constr. rmsd 3.21382e+02 6.19941e+01 1.88337e-04 DD step 3720999 load imb.: force 44.5% Step Time Lambda 3721000 74420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93515e+03 1.03332e+04 2.48188e+01 9.70508e+00 -8.79338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71193e+04 -1.76586e+04 -1.17409e+05 3.12716e+04 -8.61372e+04 Temperature Pressure (bar) Constr. rmsd 3.21173e+02 1.94117e+01 1.87817e-04 DD step 3721999 load imb.: force 45.6% Step Time Lambda 3722000 74440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18966e+03 1.02131e+04 4.51132e+01 5.39922e+00 -8.71926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72116e+04 -1.77992e+04 -1.16750e+05 3.15751e+04 -8.51751e+04 Temperature Pressure (bar) Constr. rmsd 3.24289e+02 -2.14549e+01 1.97583e-04 DD step 3722999 load imb.: force 45.9% Step Time Lambda 3723000 74460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17766e+03 1.01935e+04 4.01288e+01 5.79845e+00 -8.73892e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74493e+04 -1.78240e+04 -1.17246e+05 3.14600e+04 -8.57855e+04 Temperature Pressure (bar) Constr. rmsd 3.23107e+02 -1.54368e+01 1.85921e-04 DD step 3723999 load imb.: force 45.0% Step Time Lambda 3724000 74480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32135e+03 1.03729e+04 4.06201e+01 1.18367e+00 -8.72118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77645e+04 -1.79587e+04 -1.17199e+05 3.14536e+04 -8.57453e+04 Temperature Pressure (bar) Constr. rmsd 3.23042e+02 -1.14146e+01 1.97461e-04 DD step 3724999 load imb.: force 44.2% Step Time Lambda 3725000 74500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21766e+03 1.01600e+04 2.48242e+01 2.61792e+00 -8.74772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72730e+04 -1.77444e+04 -1.17089e+05 3.12805e+04 -8.58089e+04 Temperature Pressure (bar) Constr. rmsd 3.21264e+02 7.74081e+01 1.84017e-04 DD step 3725999 load imb.: force 44.4% Step Time Lambda 3726000 74520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10328e+03 1.02215e+04 3.71806e+01 4.89027e+00 -8.66968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75910e+04 -1.77401e+04 -1.16661e+05 3.08536e+04 -8.58075e+04 Temperature Pressure (bar) Constr. rmsd 3.16879e+02 -2.94912e+01 1.83428e-04 DD step 3726999 load imb.: force 46.7% Step Time Lambda 3727000 74540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92438e+03 1.03337e+04 5.17213e+01 6.76848e+00 -8.73981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75782e+04 -1.76775e+04 -1.17337e+05 3.10997e+04 -8.62374e+04 Temperature Pressure (bar) Constr. rmsd 3.19407e+02 -4.13271e+01 1.92447e-04 DD step 3727999 load imb.: force 46.0% Step Time Lambda 3728000 74560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99202e+03 1.01586e+04 4.76208e+01 5.22509e+00 -8.71334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71768e+04 -1.78146e+04 -1.16921e+05 3.08823e+04 -8.60390e+04 Temperature Pressure (bar) Constr. rmsd 3.17174e+02 1.66836e+01 1.93979e-04 DD step 3728999 load imb.: force 45.4% Step Time Lambda 3729000 74580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07840e+03 1.03001e+04 3.32076e+01 1.10170e+00 -8.68148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75109e+04 -1.78004e+04 -1.16713e+05 3.18468e+04 -8.48664e+04 Temperature Pressure (bar) Constr. rmsd 3.27080e+02 2.52287e+01 2.07041e-04 DD step 3729999 load imb.: force 42.5% Step Time Lambda 3730000 74600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04928e+03 1.02736e+04 2.71733e+01 9.28033e+00 -8.70304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76963e+04 -1.78633e+04 -1.17231e+05 3.09544e+04 -8.62762e+04 Temperature Pressure (bar) Constr. rmsd 3.17914e+02 1.01112e+01 1.98481e-04 DD step 3730999 load imb.: force 45.7% Step Time Lambda 3731000 74620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00104e+03 1.01482e+04 3.97631e+01 3.53746e+00 -8.72222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72933e+04 -1.77672e+04 -1.17090e+05 3.09992e+04 -8.60910e+04 Temperature Pressure (bar) Constr. rmsd 3.18375e+02 5.44857e+01 1.90228e-04 DD step 3731999 load imb.: force 49.7% Step Time Lambda 3732000 74640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07479e+03 1.02335e+04 2.99424e+01 4.64795e+00 -8.67998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77006e+04 -1.77799e+04 -1.16937e+05 3.12090e+04 -8.57284e+04 Temperature Pressure (bar) Constr. rmsd 3.20529e+02 3.07278e+01 1.91057e-04 DD step 3732999 load imb.: force 45.1% Step Time Lambda 3733000 74660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95121e+03 1.02595e+04 3.12007e+01 5.58689e+00 -8.78864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71918e+04 -1.77338e+04 -1.17564e+05 3.13541e+04 -8.62104e+04 Temperature Pressure (bar) Constr. rmsd 3.22020e+02 9.18047e+01 1.93141e-04 DD step 3733999 load imb.: force 43.4% Step Time Lambda 3734000 74680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09481e+03 1.04833e+04 3.50463e+01 3.31008e+00 -8.69303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77519e+04 -1.77712e+04 -1.16837e+05 3.10605e+04 -8.57763e+04 Temperature Pressure (bar) Constr. rmsd 3.19005e+02 9.34966e+01 1.98684e-04 DD step 3734999 load imb.: force 47.4% Step Time Lambda 3735000 74700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22471e+03 1.02617e+04 2.80012e+01 6.43978e+00 -8.71561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75967e+04 -1.78679e+04 -1.17100e+05 3.08480e+04 -8.62519e+04 Temperature Pressure (bar) Constr. rmsd 3.16821e+02 1.15884e+01 1.86334e-04 DD step 3735999 load imb.: force 42.7% Step Time Lambda 3736000 74720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06860e+03 1.02719e+04 1.68813e+01 9.75588e+00 -8.75649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74726e+04 -1.77182e+04 -1.17389e+05 3.06450e+04 -8.67435e+04 Temperature Pressure (bar) Constr. rmsd 3.14737e+02 6.11997e+01 1.85657e-04 DD step 3736999 load imb.: force 42.7% Step Time Lambda 3737000 74740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21089e+03 1.03108e+04 3.74721e+01 2.12875e+00 -8.74938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74850e+04 -1.78518e+04 -1.17269e+05 3.09597e+04 -8.63096e+04 Temperature Pressure (bar) Constr. rmsd 3.17969e+02 3.23446e+01 1.93154e-04 DD step 3737999 load imb.: force 46.5% Step Time Lambda 3738000 74760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09465e+03 1.07528e+04 3.75603e+01 1.46266e+00 -8.74886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78559e+04 -1.78635e+04 -1.17321e+05 3.07242e+04 -8.65973e+04 Temperature Pressure (bar) Constr. rmsd 3.15550e+02 -1.22903e+01 1.97008e-04 DD step 3738999 load imb.: force 47.8% Step Time Lambda 3739000 74780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19167e+03 1.03860e+04 1.56044e+01 5.16903e+00 -8.68293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76056e+04 -1.79985e+04 -1.16835e+05 3.12571e+04 -8.55779e+04 Temperature Pressure (bar) Constr. rmsd 3.21023e+02 1.39578e+01 1.85336e-04 DD step 3739999 load imb.: force 48.0% Step Time Lambda 3740000 74800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85370e+03 1.02602e+04 3.19982e+01 2.60263e+00 -8.62716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75097e+04 -1.76909e+04 -1.16324e+05 3.10215e+04 -8.53022e+04 Temperature Pressure (bar) Constr. rmsd 3.18603e+02 4.00864e+01 1.79353e-04 DD step 3740999 load imb.: force 44.5% Step Time Lambda 3741000 74820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14453e+03 1.02020e+04 2.78106e+01 2.04498e+00 -8.69440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73932e+04 -1.78604e+04 -1.16821e+05 3.11790e+04 -8.56423e+04 Temperature Pressure (bar) Constr. rmsd 3.20221e+02 1.22985e+01 2.04299e-04 DD step 3741999 load imb.: force 43.3% Step Time Lambda 3742000 74840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95385e+03 1.02406e+04 3.74349e+01 1.28868e+01 -8.79343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72033e+04 -1.76704e+04 -1.17563e+05 3.13064e+04 -8.62568e+04 Temperature Pressure (bar) Constr. rmsd 3.21530e+02 6.94001e+01 1.93433e-04 DD step 3742999 load imb.: force 44.4% Step Time Lambda 3743000 74860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23639e+03 1.02452e+04 4.11160e+01 2.75867e+00 -8.79280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77703e+04 -1.79925e+04 -1.18165e+05 3.10296e+04 -8.71357e+04 Temperature Pressure (bar) Constr. rmsd 3.18687e+02 8.75242e+01 1.94146e-04 DD step 3743999 load imb.: force 45.2% Step Time Lambda 3744000 74880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12169e+03 1.03624e+04 2.66865e+01 2.83568e+00 -8.80071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75811e+04 -1.79197e+04 -1.17994e+05 3.09668e+04 -8.70276e+04 Temperature Pressure (bar) Constr. rmsd 3.18042e+02 3.02706e+01 1.90566e-04 DD step 3744999 load imb.: force 47.2% Step Time Lambda 3745000 74900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07161e+03 1.02923e+04 3.34174e+01 2.69427e+00 -8.74368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77636e+04 -1.78641e+04 -1.17664e+05 3.13194e+04 -8.63451e+04 Temperature Pressure (bar) Constr. rmsd 3.21663e+02 -3.83163e+01 1.97015e-04 DD step 3745999 load imb.: force 42.2% Step Time Lambda 3746000 74920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12434e+03 1.02939e+04 2.69163e+01 2.93644e+00 -8.78403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74715e+04 -1.78491e+04 -1.17713e+05 3.11239e+04 -8.65889e+04 Temperature Pressure (bar) Constr. rmsd 3.19655e+02 -1.45172e+01 1.89930e-04 DD step 3746999 load imb.: force 47.3% Step Time Lambda 3747000 74940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19852e+03 1.01628e+04 2.88173e+01 7.85814e+00 -8.77321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67772e+04 -1.79402e+04 -1.17052e+05 3.07583e+04 -8.62932e+04 Temperature Pressure (bar) Constr. rmsd 3.15900e+02 -2.52491e+01 2.01160e-04 DD step 3747999 load imb.: force 47.0% Step Time Lambda 3748000 74960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15883e+03 1.04004e+04 3.85625e+01 6.01365e+00 -8.80409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75426e+04 -1.78915e+04 -1.17871e+05 3.07491e+04 -8.71222e+04 Temperature Pressure (bar) Constr. rmsd 3.15806e+02 2.72351e+01 1.93754e-04 DD step 3748999 load imb.: force 42.6% Step Time Lambda 3749000 74980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15011e+03 1.03651e+04 5.19390e+01 1.78190e+00 -8.74778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78515e+04 -1.78941e+04 -1.17654e+05 3.06857e+04 -8.69686e+04 Temperature Pressure (bar) Constr. rmsd 3.15155e+02 -5.94176e+01 1.87606e-04 DD step 3749999 load imb.: force 44.7% Step Time Lambda 3750000 75000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13998e+03 1.03476e+04 3.44237e+01 1.32780e+00 -8.81140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77844e+04 -1.79102e+04 -1.18285e+05 3.17747e+04 -8.65106e+04 Temperature Pressure (bar) Constr. rmsd 3.26339e+02 2.56764e+01 2.07434e-04 DD step 3750999 load imb.: force 47.6% Step Time Lambda 3751000 75020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09889e+03 1.00687e+04 3.87720e+01 5.24865e+00 -8.72649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67416e+04 -1.77777e+04 -1.16573e+05 3.15405e+04 -8.50321e+04 Temperature Pressure (bar) Constr. rmsd 3.23934e+02 -5.69809e+01 2.11872e-04 DD step 3751999 load imb.: force 47.2% Step Time Lambda 3752000 75040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83254e+03 1.02422e+04 4.45154e+01 8.83663e+00 -8.71449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72652e+04 -1.76794e+04 -1.16961e+05 3.10872e+04 -8.58742e+04 Temperature Pressure (bar) Constr. rmsd 3.19278e+02 -1.82401e+01 1.86324e-04 DD step 3752999 load imb.: force 46.7% Step Time Lambda 3753000 75060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00229e+03 1.01122e+04 3.50767e+01 6.23826e+00 -8.67561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70645e+04 -1.77302e+04 -1.16395e+05 3.15006e+04 -8.48945e+04 Temperature Pressure (bar) Constr. rmsd 3.23524e+02 1.22888e+01 1.94978e-04 DD step 3753999 load imb.: force 43.6% Step Time Lambda 3754000 75080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10838e+03 1.04360e+04 2.72907e+01 6.70881e+00 -8.77519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77905e+04 -1.79519e+04 -1.17916e+05 3.12472e+04 -8.66688e+04 Temperature Pressure (bar) Constr. rmsd 3.20921e+02 3.98485e+00 2.01732e-04 DD step 3754999 load imb.: force 45.2% Step Time Lambda 3755000 75100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96601e+03 1.03091e+04 3.11661e+01 3.82663e+00 -8.72719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74331e+04 -1.79150e+04 -1.17310e+05 3.10313e+04 -8.62787e+04 Temperature Pressure (bar) Constr. rmsd 3.18704e+02 6.09951e+01 2.02548e-04 DD step 3755999 load imb.: force 45.1% Step Time Lambda 3756000 75120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03259e+03 1.03716e+04 1.83449e+01 2.43268e+00 -8.76722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71743e+04 -1.78160e+04 -1.17238e+05 3.12132e+04 -8.60243e+04 Temperature Pressure (bar) Constr. rmsd 3.20573e+02 -3.22350e+01 2.07334e-04 DD step 3756999 load imb.: force 47.8% Step Time Lambda 3757000 75140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24704e+03 1.02467e+04 3.59751e+01 7.57625e+00 -8.69184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72676e+04 -1.78772e+04 -1.16526e+05 3.13282e+04 -8.51978e+04 Temperature Pressure (bar) Constr. rmsd 3.21753e+02 3.57380e+01 2.02555e-04 DD step 3757999 load imb.: force 43.1% Step Time Lambda 3758000 75160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.45334e+03 1.01602e+04 2.26101e+01 3.57051e+00 -8.76651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76906e+04 -1.78307e+04 -1.17547e+05 3.12203e+04 -8.63263e+04 Temperature Pressure (bar) Constr. rmsd 3.20646e+02 3.49210e+00 1.93958e-04 DD step 3758999 load imb.: force 44.1% Step Time Lambda 3759000 75180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99001e+03 1.03431e+04 3.27302e+01 3.94988e+00 -8.75213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76582e+04 -1.77423e+04 -1.17552e+05 3.11116e+04 -8.64404e+04 Temperature Pressure (bar) Constr. rmsd 3.19529e+02 5.98972e+01 1.94457e-04 DD step 3759999 load imb.: force 45.1% Step Time Lambda 3760000 75200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95932e+03 1.02824e+04 3.88160e+01 3.55489e+00 -8.73794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74849e+04 -1.78189e+04 -1.17399e+05 3.13763e+04 -8.60228e+04 Temperature Pressure (bar) Constr. rmsd 3.22247e+02 -9.65615e+01 1.90411e-04 DD step 3760999 load imb.: force 47.6% Step Time Lambda 3761000 75220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07217e+03 1.03303e+04 4.78309e+01 7.92928e-01 -8.73119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76771e+04 -1.77326e+04 -1.17271e+05 3.14437e+04 -8.58268e+04 Temperature Pressure (bar) Constr. rmsd 3.22940e+02 1.12291e+02 1.97876e-04 DD step 3761999 load imb.: force 45.2% Step Time Lambda 3762000 75240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08129e+03 1.02945e+04 4.03907e+01 3.37423e+00 -8.77539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72928e+04 -1.77242e+04 -1.17351e+05 3.11883e+04 -8.61631e+04 Temperature Pressure (bar) Constr. rmsd 3.20316e+02 8.76905e+01 1.94461e-04 DD step 3762999 load imb.: force 46.5% Step Time Lambda 3763000 75260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12177e+03 1.04339e+04 4.11949e+01 1.14429e+01 -8.71156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76397e+04 -1.76390e+04 -1.16786e+05 3.15900e+04 -8.51961e+04 Temperature Pressure (bar) Constr. rmsd 3.24442e+02 6.18997e+01 2.02796e-04 DD step 3763999 load imb.: force 45.2% Step Time Lambda 3764000 75280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05269e+03 1.02258e+04 4.39711e+01 2.50387e+00 -8.77661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72044e+04 -1.76990e+04 -1.17345e+05 3.11465e+04 -8.61982e+04 Temperature Pressure (bar) Constr. rmsd 3.19887e+02 -4.86017e+01 2.02872e-04 DD step 3764999 load imb.: force 45.0% Step Time Lambda 3765000 75300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98401e+03 1.01875e+04 2.72728e+01 2.93644e+00 -8.72984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75972e+04 -1.77096e+04 -1.17404e+05 3.15415e+04 -8.58620e+04 Temperature Pressure (bar) Constr. rmsd 3.23944e+02 1.20151e+01 1.83442e-04 DD step 3765999 load imb.: force 44.4% Step Time Lambda 3766000 75320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08376e+03 1.03952e+04 2.56623e+01 5.26929e+00 -8.67998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73669e+04 -1.78918e+04 -1.16549e+05 3.08777e+04 -8.56709e+04 Temperature Pressure (bar) Constr. rmsd 3.17126e+02 -7.45015e+00 1.84809e-04 DD step 3766999 load imb.: force 51.5% Step Time Lambda 3767000 75340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19137e+03 1.03578e+04 4.20451e+01 2.13602e+00 -8.70829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82298e+04 -1.81703e+04 -1.17890e+05 3.16492e+04 -8.62404e+04 Temperature Pressure (bar) Constr. rmsd 3.25050e+02 1.91549e+01 1.95175e-04 DD step 3767999 load imb.: force 48.5% Step Time Lambda 3768000 75360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87741e+03 1.02941e+04 3.07293e+01 4.22736e+00 -8.79376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72602e+04 -1.77274e+04 -1.17719e+05 3.11923e+04 -8.65265e+04 Temperature Pressure (bar) Constr. rmsd 3.20358e+02 -6.10728e+01 1.87317e-04 DD step 3768999 load imb.: force 47.6% Step Time Lambda 3769000 75380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02245e+03 1.03496e+04 3.46638e+01 6.88234e+00 -8.72058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.85169e+04 -1.80751e+04 -1.18384e+05 3.11301e+04 -8.72540e+04 Temperature Pressure (bar) Constr. rmsd 3.19719e+02 -1.86478e+01 1.91376e-04 DD step 3769999 load imb.: force 46.3% Step Time Lambda 3770000 75400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93324e+03 1.03253e+04 5.25150e+01 7.31234e+00 -8.75169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69932e+04 -1.77230e+04 -1.16915e+05 3.08618e+04 -8.60529e+04 Temperature Pressure (bar) Constr. rmsd 3.16963e+02 5.03920e+01 1.82409e-04 DD step 3770999 load imb.: force 42.3% Step Time Lambda 3771000 75420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32327e+03 1.03634e+04 3.09130e+01 2.50153e+00 -8.77343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72664e+04 -1.78530e+04 -1.17134e+05 3.11952e+04 -8.59383e+04 Temperature Pressure (bar) Constr. rmsd 3.20388e+02 -5.35531e+01 1.99349e-04 DD step 3771999 load imb.: force 43.9% Step Time Lambda 3772000 75440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31823e+03 1.03038e+04 2.92780e+01 3.45784e+00 -8.81741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71414e+04 -1.79655e+04 -1.17626e+05 3.10501e+04 -8.65762e+04 Temperature Pressure (bar) Constr. rmsd 3.18897e+02 -5.04511e+01 2.03853e-04 DD step 3772999 load imb.: force 47.4% Step Time Lambda 3773000 75460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94432e+03 1.02919e+04 2.71887e+01 6.06689e+00 -8.72703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73517e+04 -1.76003e+04 -1.16953e+05 3.16160e+04 -8.53368e+04 Temperature Pressure (bar) Constr. rmsd 3.24709e+02 8.97424e+00 1.92385e-04 DD step 3773999 load imb.: force 44.5% Step Time Lambda 3774000 75480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93107e+03 1.03223e+04 2.74736e+01 5.36735e+00 -8.79023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73004e+04 -1.75970e+04 -1.17514e+05 3.13309e+04 -8.61826e+04 Temperature Pressure (bar) Constr. rmsd 3.21782e+02 1.62555e+01 1.82724e-04 DD step 3774999 load imb.: force 51.2% Step Time Lambda 3775000 75500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16331e+03 1.02042e+04 5.34833e+01 2.24860e+00 -8.73506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73306e+04 -1.78346e+04 -1.17093e+05 3.16214e+04 -8.54712e+04 Temperature Pressure (bar) Constr. rmsd 3.24765e+02 9.29845e+00 1.74447e-04 DD step 3775999 load imb.: force 48.9% Step Time Lambda 3776000 75520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07508e+03 1.02904e+04 2.95255e+01 2.26206e+00 -8.78181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76005e+04 -1.79969e+04 -1.18018e+05 3.11228e+04 -8.68954e+04 Temperature Pressure (bar) Constr. rmsd 3.19644e+02 2.15581e+01 1.96236e-04 DD step 3776999 load imb.: force 47.2% Step Time Lambda 3777000 75540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26796e+03 1.06072e+04 5.38304e+01 7.01968e+00 -8.78116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80079e+04 -1.80201e+04 -1.17904e+05 3.16473e+04 -8.62562e+04 Temperature Pressure (bar) Constr. rmsd 3.25031e+02 -8.67827e+00 2.17402e-04 DD step 3777999 load imb.: force 49.3% Step Time Lambda 3778000 75560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09100e+03 1.03445e+04 3.70597e+01 5.65135e+00 -8.73562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71262e+04 -1.78348e+04 -1.16839e+05 3.13987e+04 -8.54402e+04 Temperature Pressure (bar) Constr. rmsd 3.22478e+02 3.79918e+00 1.93864e-04 DD step 3778999 load imb.: force 52.0% Step Time Lambda 3779000 75580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09673e+03 1.04746e+04 5.34129e+01 4.70659e+00 -8.74096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79376e+04 -1.79511e+04 -1.17669e+05 3.10518e+04 -8.66170e+04 Temperature Pressure (bar) Constr. rmsd 3.18915e+02 -3.63741e+01 2.03625e-04 DD step 3779999 load imb.: force 48.2% Step Time Lambda 3780000 75600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01479e+03 1.03441e+04 5.45472e+01 7.04108e+00 -8.71956e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78923e+04 -1.80058e+04 -1.17673e+05 3.14640e+04 -8.62093e+04 Temperature Pressure (bar) Constr. rmsd 3.23149e+02 6.77819e+01 1.93190e-04 DD step 3780999 load imb.: force 48.7% Step Time Lambda 3781000 75620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05158e+03 1.04018e+04 3.04931e+01 4.08230e+00 -8.72036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72073e+04 -1.78693e+04 -1.16792e+05 3.10059e+04 -8.57864e+04 Temperature Pressure (bar) Constr. rmsd 3.18443e+02 -1.02915e+02 1.92068e-04 DD step 3781999 load imb.: force 48.9% Step Time Lambda 3782000 75640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35060e+03 1.05176e+04 4.17540e+01 4.93868e+00 -8.72686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81584e+04 -1.80565e+04 -1.17569e+05 3.13369e+04 -8.62317e+04 Temperature Pressure (bar) Constr. rmsd 3.21843e+02 -3.64165e+01 2.03185e-04 DD step 3782999 load imb.: force 47.3% Step Time Lambda 3783000 75660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99978e+03 1.01904e+04 4.15389e+01 4.28617e+00 -8.76686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70504e+04 -1.78447e+04 -1.17328e+05 3.15400e+04 -8.57877e+04 Temperature Pressure (bar) Constr. rmsd 3.23929e+02 -4.26658e+01 1.85478e-04 DD step 3783999 load imb.: force 44.9% Step Time Lambda 3784000 75680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03146e+03 1.03511e+04 3.65621e+01 3.70686e+00 -8.74647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75545e+04 -1.78776e+04 -1.17474e+05 3.11763e+04 -8.62977e+04 Temperature Pressure (bar) Constr. rmsd 3.20193e+02 3.77448e+01 2.07728e-04 DD step 3784999 load imb.: force 47.2% Step Time Lambda 3785000 75700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37327e+03 1.04305e+04 4.59022e+01 6.82281e+00 -8.75156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76561e+04 -1.78739e+04 -1.17189e+05 3.09729e+04 -8.62162e+04 Temperature Pressure (bar) Constr. rmsd 3.18104e+02 -8.08164e+01 2.01615e-04 DD step 3785999 load imb.: force 43.3% Step Time Lambda 3786000 75720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14803e+03 1.02378e+04 4.85927e+01 1.42486e+00 -8.73066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74876e+04 -1.77548e+04 -1.17113e+05 3.11750e+04 -8.59382e+04 Temperature Pressure (bar) Constr. rmsd 3.20180e+02 -7.95983e+01 2.00600e-04 DD step 3786999 load imb.: force 45.5% Step Time Lambda 3787000 75740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06241e+03 1.02573e+04 4.29737e+01 4.77126e+00 -8.74682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72225e+04 -1.77456e+04 -1.17069e+05 3.12022e+04 -8.58666e+04 Temperature Pressure (bar) Constr. rmsd 3.20459e+02 -1.34281e+02 1.85918e-04 DD step 3787999 load imb.: force 46.1% Step Time Lambda 3788000 75760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14127e+03 1.01175e+04 4.49385e+01 1.05767e+01 -8.63251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76974e+04 -1.78522e+04 -1.16560e+05 3.12716e+04 -8.52887e+04 Temperature Pressure (bar) Constr. rmsd 3.21172e+02 1.72626e+02 1.90741e-04 DD step 3788999 load imb.: force 41.9% Step Time Lambda 3789000 75780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24906e+03 1.03487e+04 4.73575e+01 1.01716e+01 -8.73847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81521e+04 -1.78548e+04 -1.17736e+05 3.11591e+04 -8.65772e+04 Temperature Pressure (bar) Constr. rmsd 3.20016e+02 1.82438e+02 2.07365e-04 DD step 3789999 load imb.: force 43.0% Step Time Lambda 3790000 75800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06081e+03 1.04577e+04 4.66436e+01 9.10600e+00 -8.78760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76023e+04 -1.78030e+04 -1.17707e+05 3.10615e+04 -8.66454e+04 Temperature Pressure (bar) Constr. rmsd 3.19015e+02 6.51369e+01 1.84945e-04 DD step 3790999 load imb.: force 42.3% Step Time Lambda 3791000 75820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17708e+03 1.03854e+04 3.59988e+01 4.62006e+00 -8.73558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70661e+04 -1.78548e+04 -1.16674e+05 3.08221e+04 -8.58515e+04 Temperature Pressure (bar) Constr. rmsd 3.16556e+02 -1.11363e+02 1.96989e-04 DD step 3791999 load imb.: force 46.9% Step Time Lambda 3792000 75840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25579e+03 1.02624e+04 2.58734e+01 7.17127e-01 -8.71708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74391e+04 -1.76985e+04 -1.16764e+05 3.11192e+04 -8.56445e+04 Temperature Pressure (bar) Constr. rmsd 3.19607e+02 1.40881e+01 1.84472e-04 DD step 3792999 load imb.: force 45.4% Step Time Lambda 3793000 75860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16124e+03 1.03244e+04 3.11651e+01 2.47444e+00 -8.74456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74301e+04 -1.78098e+04 -1.17166e+05 3.14527e+04 -8.57135e+04 Temperature Pressure (bar) Constr. rmsd 3.23032e+02 1.42817e+01 2.12878e-04 DD step 3793999 load imb.: force 42.3% Step Time Lambda 3794000 75880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04192e+03 1.01502e+04 4.89223e+01 2.74599e+00 -8.78271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70271e+04 -1.76956e+04 -1.17306e+05 3.11692e+04 -8.61369e+04 Temperature Pressure (bar) Constr. rmsd 3.20120e+02 4.36531e+01 1.92051e-04 DD step 3794999 load imb.: force 48.6% Step Time Lambda 3795000 75900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14359e+03 1.03652e+04 3.49659e+01 4.86342e+00 -8.63745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74371e+04 -1.77360e+04 -1.15999e+05 3.06917e+04 -8.53073e+04 Temperature Pressure (bar) Constr. rmsd 3.15216e+02 8.48742e+01 1.96694e-04 DD step 3795999 load imb.: force 44.0% Step Time Lambda 3796000 75920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99280e+03 1.03789e+04 3.91212e+01 2.11082e+00 -8.70690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75035e+04 -1.77827e+04 -1.16942e+05 3.09917e+04 -8.59505e+04 Temperature Pressure (bar) Constr. rmsd 3.18298e+02 3.25667e+01 1.81848e-04 DD step 3796999 load imb.: force 45.1% Step Time Lambda 3797000 75940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10186e+03 1.00844e+04 4.16163e+01 6.95839e+00 -8.69265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69272e+04 -1.76974e+04 -1.16316e+05 3.09129e+04 -8.54033e+04 Temperature Pressure (bar) Constr. rmsd 3.17488e+02 -1.32311e+00 1.83258e-04 DD step 3797999 load imb.: force 43.2% Step Time Lambda 3798000 75960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04672e+03 1.04806e+04 3.45547e+01 1.42729e+01 -8.72844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75308e+04 -1.78676e+04 -1.17107e+05 3.11534e+04 -8.59533e+04 Temperature Pressure (bar) Constr. rmsd 3.19958e+02 8.25148e+00 1.97016e-04 DD step 3798999 load imb.: force 42.8% Step Time Lambda 3799000 75980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01510e+03 1.03379e+04 2.41065e+01 2.35943e+00 -8.72974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77077e+04 -1.77080e+04 -1.17334e+05 3.12468e+04 -8.60869e+04 Temperature Pressure (bar) Constr. rmsd 3.20917e+02 2.26980e+01 1.92532e-04 DD step 3799999 load imb.: force 46.8% Step Time Lambda 3800000 76000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98502e+03 1.02768e+04 2.82430e+01 3.14964e+00 -8.73738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73185e+04 -1.77221e+04 -1.17121e+05 3.16066e+04 -8.55146e+04 Temperature Pressure (bar) Constr. rmsd 3.24613e+02 -6.90865e+01 2.04777e-04 DD step 3800999 load imb.: force 42.1% Step Time Lambda 3801000 76020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03460e+03 1.01832e+04 2.65409e+01 4.18195e+00 -8.76772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76120e+04 -1.79458e+04 -1.17987e+05 3.14821e+04 -8.65044e+04 Temperature Pressure (bar) Constr. rmsd 3.23334e+02 -7.68893e+00 1.89229e-04 DD step 3801999 load imb.: force 48.7% Step Time Lambda 3802000 76040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25766e+03 1.02476e+04 3.23627e+01 2.67947e+00 -8.72091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76832e+04 -1.79288e+04 -1.17281e+05 3.10931e+04 -8.61877e+04 Temperature Pressure (bar) Constr. rmsd 3.19338e+02 4.87580e+01 2.05087e-04 DD step 3802999 load imb.: force 46.4% Step Time Lambda 3803000 76060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06568e+03 1.04203e+04 4.29716e+01 6.73441e+00 -8.71362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77738e+04 -1.77824e+04 -1.17157e+05 3.09702e+04 -8.61866e+04 Temperature Pressure (bar) Constr. rmsd 3.18076e+02 -8.42527e+00 1.88629e-04 DD step 3803999 load imb.: force 44.0% Step Time Lambda 3804000 76080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08518e+03 1.03055e+04 6.75224e+01 5.85333e+00 -8.80140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73819e+04 -1.77175e+04 -1.17649e+05 3.09903e+04 -8.66591e+04 Temperature Pressure (bar) Constr. rmsd 3.18283e+02 -5.74057e+01 1.98409e-04 DD step 3804999 load imb.: force 47.1% Step Time Lambda 3805000 76100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04221e+03 1.02010e+04 4.03465e+01 5.30154e+00 -8.71121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76485e+04 -1.77756e+04 -1.17247e+05 3.10879e+04 -8.61595e+04 Temperature Pressure (bar) Constr. rmsd 3.19285e+02 7.93226e+01 1.95308e-04 DD step 3805999 load imb.: force 46.0% Step Time Lambda 3806000 76120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20877e+03 1.02222e+04 4.03453e+01 3.66277e+00 -8.72922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75099e+04 -1.78077e+04 -1.17135e+05 3.11762e+04 -8.59586e+04 Temperature Pressure (bar) Constr. rmsd 3.20193e+02 4.15072e+01 1.94992e-04 DD step 3806999 load imb.: force 48.7% Step Time Lambda 3807000 76140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.77240e+03 1.04098e+04 3.94300e+01 4.73742e+00 -8.78653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72401e+04 -1.75787e+04 -1.17458e+05 3.05679e+04 -8.68898e+04 Temperature Pressure (bar) Constr. rmsd 3.13945e+02 -7.65069e+01 2.06463e-04 DD step 3807999 load imb.: force 47.3% Step Time Lambda 3808000 76160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94543e+03 1.02596e+04 2.98730e+01 2.17602e+01 -8.75451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73933e+04 -1.75911e+04 -1.17273e+05 3.15788e+04 -8.56941e+04 Temperature Pressure (bar) Constr. rmsd 3.24327e+02 6.80679e+01 2.07356e-04 DD step 3808999 load imb.: force 44.5% Step Time Lambda 3809000 76180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14275e+03 1.00346e+04 2.59944e+01 2.54793e+00 -8.72709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73379e+04 -1.77261e+04 -1.17129e+05 3.15814e+04 -8.55476e+04 Temperature Pressure (bar) Constr. rmsd 3.24354e+02 -4.23070e+01 1.88456e-04 DD step 3809999 load imb.: force 45.5% Step Time Lambda 3810000 76200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20465e+03 1.03352e+04 3.38853e+01 2.80093e+00 -8.73723e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73813e+04 -1.79059e+04 -1.17083e+05 3.10352e+04 -8.60479e+04 Temperature Pressure (bar) Constr. rmsd 3.18744e+02 1.08740e+02 1.93035e-04 DD step 3810999 load imb.: force 42.8% Step Time Lambda 3811000 76220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97992e+03 1.04158e+04 4.30633e+01 3.50353e+00 -8.72773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76594e+04 -1.77312e+04 -1.17226e+05 3.11292e+04 -8.60964e+04 Temperature Pressure (bar) Constr. rmsd 3.19710e+02 6.16699e+01 1.84639e-04 DD step 3811999 load imb.: force 43.7% Step Time Lambda 3812000 76240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14156e+03 1.05133e+04 4.23662e+01 6.69588e+00 -8.69356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80666e+04 -1.79139e+04 -1.17212e+05 3.13349e+04 -8.58773e+04 Temperature Pressure (bar) Constr. rmsd 3.21822e+02 -4.21458e+01 1.92539e-04 DD step 3812999 load imb.: force 47.6% Step Time Lambda 3813000 76260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09435e+03 1.05391e+04 4.08112e+01 5.20595e+00 -8.76427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78937e+04 -1.79618e+04 -1.17819e+05 3.17309e+04 -8.60879e+04 Temperature Pressure (bar) Constr. rmsd 3.25889e+02 1.85031e+01 2.06567e-04 DD step 3813999 load imb.: force 44.9% Step Time Lambda 3814000 76280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32051e+03 1.04649e+04 4.13143e+01 3.87475e+00 -8.72470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75751e+04 -1.80705e+04 -1.17062e+05 3.14657e+04 -8.55963e+04 Temperature Pressure (bar) Constr. rmsd 3.23166e+02 -1.09927e+01 1.94857e-04 DD step 3814999 load imb.: force 50.8% Step Time Lambda 3815000 76300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97839e+03 1.03165e+04 4.62256e+01 6.11897e+00 -8.74080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71907e+04 -1.78065e+04 -1.17058e+05 3.11777e+04 -8.58804e+04 Temperature Pressure (bar) Constr. rmsd 3.20207e+02 -5.42488e+01 2.03483e-04 DD step 3815999 load imb.: force 45.3% Step Time Lambda 3816000 76320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32908e+03 1.02425e+04 3.33942e+01 6.89302e+00 -8.69666e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74432e+04 -1.78444e+04 -1.16642e+05 3.12844e+04 -8.53581e+04 Temperature Pressure (bar) Constr. rmsd 3.21303e+02 -3.51640e+01 1.89417e-04 DD step 3816999 load imb.: force 43.7% Step Time Lambda 3817000 76340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97906e+03 1.04457e+04 5.71723e+01 4.49685e+00 -8.72580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74588e+04 -1.77193e+04 -1.16950e+05 3.13417e+04 -8.56079e+04 Temperature Pressure (bar) Constr. rmsd 3.21892e+02 -8.75317e+01 1.89833e-04 DD step 3817999 load imb.: force 44.6% Step Time Lambda 3818000 76360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94821e+03 1.02930e+04 4.61338e+01 3.14195e+00 -8.74435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72657e+04 -1.76220e+04 -1.17041e+05 3.08326e+04 -8.62082e+04 Temperature Pressure (bar) Constr. rmsd 3.16664e+02 -9.20360e+01 1.95057e-04 DD step 3818999 load imb.: force 44.0% Step Time Lambda 3819000 76380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20377e+03 1.01961e+04 3.68801e+01 8.53418e-01 -8.85896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73515e+04 -1.75924e+04 -1.18096e+05 3.09384e+04 -8.71575e+04 Temperature Pressure (bar) Constr. rmsd 3.17750e+02 2.83451e+01 1.82395e-04 DD step 3819999 load imb.: force 44.6% Step Time Lambda 3820000 76400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14194e+03 1.02663e+04 4.87685e+01 3.85110e+00 -8.72971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69365e+04 -1.76688e+04 -1.16442e+05 3.11351e+04 -8.53064e+04 Temperature Pressure (bar) Constr. rmsd 3.19771e+02 7.83773e+01 1.89286e-04 DD step 3820999 load imb.: force 45.0% Step Time Lambda 3821000 76420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91403e+03 1.04273e+04 4.36975e+01 2.74690e+00 -8.75669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73037e+04 -1.78005e+04 -1.17283e+05 3.18734e+04 -8.54099e+04 Temperature Pressure (bar) Constr. rmsd 3.27353e+02 4.35431e+01 1.98756e-04 DD step 3821999 load imb.: force 41.3% Step Time Lambda 3822000 76440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.76482e+03 1.03693e+04 4.95570e+01 2.08952e+00 -8.72828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76438e+04 -1.76797e+04 -1.17421e+05 3.12355e+04 -8.61850e+04 Temperature Pressure (bar) Constr. rmsd 3.20802e+02 -1.07449e+01 2.10965e-04 DD step 3822999 load imb.: force 44.9% Step Time Lambda 3823000 76460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09360e+03 1.03972e+04 4.14449e+01 8.24285e+00 -8.76976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73679e+04 -1.78889e+04 -1.17414e+05 3.08755e+04 -8.65384e+04 Temperature Pressure (bar) Constr. rmsd 3.17104e+02 -2.81174e+01 1.81842e-04 DD step 3823999 load imb.: force 44.7% Step Time Lambda 3824000 76480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36071e+03 1.03249e+04 4.08900e+01 5.22714e+00 -8.78182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70566e+04 -1.78261e+04 -1.16969e+05 3.12592e+04 -8.57099e+04 Temperature Pressure (bar) Constr. rmsd 3.21045e+02 2.66229e+00 2.02079e-04 DD step 3824999 load imb.: force 43.6% Step Time Lambda 3825000 76500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32206e+03 1.04961e+04 4.58127e+01 3.91769e+00 -8.74093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79107e+04 -1.80266e+04 -1.17479e+05 3.15663e+04 -8.59125e+04 Temperature Pressure (bar) Constr. rmsd 3.24199e+02 3.53804e+01 1.95411e-04 DD step 3825999 load imb.: force 41.6% Step Time Lambda 3826000 76520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07042e+03 1.01946e+04 4.81953e+01 4.99414e+00 -8.70283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77357e+04 -1.77829e+04 -1.17229e+05 3.07499e+04 -8.64788e+04 Temperature Pressure (bar) Constr. rmsd 3.15815e+02 8.61057e+01 1.91958e-04 DD step 3826999 load imb.: force 43.4% Step Time Lambda 3827000 76540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07467e+03 1.03286e+04 3.94859e+01 9.50587e+00 -8.78849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73654e+04 -1.78985e+04 -1.17697e+05 3.04944e+04 -8.72021e+04 Temperature Pressure (bar) Constr. rmsd 3.13190e+02 -3.37055e+01 2.00473e-04 DD step 3827999 load imb.: force 47.1% Step Time Lambda 3828000 76560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10939e+03 1.05287e+04 3.03636e+01 4.46252e+00 -8.70354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79153e+04 -1.79098e+04 -1.17188e+05 3.17325e+04 -8.54551e+04 Temperature Pressure (bar) Constr. rmsd 3.25906e+02 6.10851e+01 1.94913e-04 DD step 3828999 load imb.: force 47.0% Step Time Lambda 3829000 76580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12258e+03 1.04078e+04 3.26543e+01 1.09600e+01 -8.74503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79130e+04 -1.78555e+04 -1.17645e+05 3.16220e+04 -8.60228e+04 Temperature Pressure (bar) Constr. rmsd 3.24771e+02 3.15862e+01 1.90952e-04 DD step 3829999 load imb.: force 43.6% Step Time Lambda 3830000 76600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21227e+03 1.02276e+04 3.67189e+01 5.53682e+00 -8.80915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68917e+04 -1.77523e+04 -1.17253e+05 3.13215e+04 -8.59318e+04 Temperature Pressure (bar) Constr. rmsd 3.21685e+02 -1.60813e+01 1.87746e-04 DD step 3830999 load imb.: force 42.8% Step Time Lambda 3831000 76620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04713e+03 1.04071e+04 3.28000e+01 4.06032e+00 -8.71755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76665e+04 -1.78110e+04 -1.17162e+05 3.11258e+04 -8.60361e+04 Temperature Pressure (bar) Constr. rmsd 3.19675e+02 -9.81826e+01 2.00164e-04 DD step 3831999 load imb.: force 44.5% Step Time Lambda 3832000 76640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88733e+03 1.03053e+04 4.27303e+01 1.37659e+01 -8.71043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73832e+04 -1.77884e+04 -1.17027e+05 3.11284e+04 -8.58984e+04 Temperature Pressure (bar) Constr. rmsd 3.19701e+02 -6.87926e+01 1.99424e-04 DD step 3832999 load imb.: force 43.0% Step Time Lambda 3833000 76660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12865e+03 1.03002e+04 3.59630e+01 4.19794e+00 -8.81231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76138e+04 -1.77596e+04 -1.18028e+05 3.14574e+04 -8.65701e+04 Temperature Pressure (bar) Constr. rmsd 3.23081e+02 9.66486e+01 1.93375e-04 DD step 3833999 load imb.: force 43.7% Step Time Lambda 3834000 76680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84669e+03 1.02158e+04 3.18953e+01 5.92989e+00 -8.74288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72847e+04 -1.76569e+04 -1.17270e+05 3.11409e+04 -8.61292e+04 Temperature Pressure (bar) Constr. rmsd 3.19829e+02 6.24327e+01 1.98080e-04 DD step 3834999 load imb.: force 42.7% Step Time Lambda 3835000 76700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18594e+03 1.03510e+04 2.45777e+01 4.78258e+00 -8.82419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73839e+04 -1.78222e+04 -1.17882e+05 3.13190e+04 -8.65626e+04 Temperature Pressure (bar) Constr. rmsd 3.21660e+02 -7.64126e+01 1.80609e-04 DD step 3835999 load imb.: force 44.4% Step Time Lambda 3836000 76720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20118e+03 1.00707e+04 4.78395e+01 8.38854e+00 -8.70838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72302e+04 -1.76414e+04 -1.16627e+05 3.11460e+04 -8.54813e+04 Temperature Pressure (bar) Constr. rmsd 3.19882e+02 -6.45566e+01 1.93897e-04 DD step 3836999 load imb.: force 45.9% Step Time Lambda 3837000 76740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03333e+03 1.02285e+04 3.47452e+01 4.85823e+00 -8.71838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70772e+04 -1.76155e+04 -1.16575e+05 3.11612e+04 -8.54140e+04 Temperature Pressure (bar) Constr. rmsd 3.20038e+02 -1.39302e+02 1.73305e-04 DD step 3837999 load imb.: force 43.2% Step Time Lambda 3838000 76760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14794e+03 1.01224e+04 4.25824e+01 1.56130e+01 -8.72209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77705e+04 -1.77548e+04 -1.17418e+05 3.14443e+04 -8.59733e+04 Temperature Pressure (bar) Constr. rmsd 3.22946e+02 2.03128e+01 2.14520e-04 DD step 3838999 load imb.: force 44.4% Step Time Lambda 3839000 76780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06527e+03 1.03826e+04 3.99498e+01 2.98089e+00 -8.75150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80353e+04 -1.78943e+04 -1.17954e+05 3.12883e+04 -8.66655e+04 Temperature Pressure (bar) Constr. rmsd 3.21344e+02 4.41674e+01 1.92192e-04 DD step 3839999 load imb.: force 43.0% Step Time Lambda 3840000 76800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20481e+03 1.03362e+04 2.48230e+01 8.18541e+00 -8.73378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81096e+04 -1.80591e+04 -1.17932e+05 3.12130e+04 -8.67194e+04 Temperature Pressure (bar) Constr. rmsd 3.20571e+02 -9.96299e+01 1.91280e-04 DD step 3840999 load imb.: force 43.4% Step Time Lambda 3841000 76820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10779e+03 1.02921e+04 4.24327e+01 6.03479e+00 -8.71232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70794e+04 -1.78318e+04 -1.16586e+05 3.13987e+04 -8.51872e+04 Temperature Pressure (bar) Constr. rmsd 3.22478e+02 6.09524e+00 1.93299e-04 DD step 3841999 load imb.: force 42.4% Step Time Lambda 3842000 76840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10269e+03 1.03949e+04 3.10002e+01 4.44451e+00 -8.73648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77591e+04 -1.79579e+04 -1.17549e+05 3.08495e+04 -8.66993e+04 Temperature Pressure (bar) Constr. rmsd 3.16837e+02 5.67213e+01 1.99412e-04 DD step 3842999 load imb.: force 45.6% Step Time Lambda 3843000 76860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17193e+03 1.03465e+04 2.60593e+01 7.55463e+00 -8.76142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77875e+04 -1.77950e+04 -1.17645e+05 3.15862e+04 -8.60584e+04 Temperature Pressure (bar) Constr. rmsd 3.24403e+02 1.34359e+02 2.02139e-04 DD step 3843999 load imb.: force 44.8% Step Time Lambda 3844000 76880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24358e+03 1.02848e+04 4.08460e+01 6.14226e+00 -8.70595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78808e+04 -1.78046e+04 -1.17169e+05 3.13592e+04 -8.58102e+04 Temperature Pressure (bar) Constr. rmsd 3.22072e+02 1.07355e+01 2.04069e-04 DD step 3844999 load imb.: force 45.4% Step Time Lambda 3845000 76900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05720e+03 1.03892e+04 3.32115e+01 9.63112e+00 -8.77108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74047e+04 -1.75743e+04 -1.17201e+05 3.10323e+04 -8.61683e+04 Temperature Pressure (bar) Constr. rmsd 3.18715e+02 7.53540e+01 1.99481e-04 DD step 3845999 load imb.: force 45.0% Step Time Lambda 3846000 76920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99107e+03 9.93652e+03 3.65574e+01 5.71513e+00 -8.70077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75936e+04 -1.75275e+04 -1.17159e+05 3.11049e+04 -8.60540e+04 Temperature Pressure (bar) Constr. rmsd 3.19461e+02 8.24691e+01 1.94447e-04 DD step 3846999 load imb.: force 46.4% Step Time Lambda 3847000 76940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94898e+03 1.02943e+04 3.01225e+01 4.31167e+00 -8.79287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73615e+04 -1.78296e+04 -1.17842e+05 3.10358e+04 -8.68064e+04 Temperature Pressure (bar) Constr. rmsd 3.18750e+02 -1.70451e+01 1.84838e-04 DD step 3847999 load imb.: force 46.3% Step Time Lambda 3848000 76960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07629e+03 1.02278e+04 3.17563e+01 4.05633e+00 -8.70774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71786e+04 -1.77446e+04 -1.16661e+05 3.12052e+04 -8.54554e+04 Temperature Pressure (bar) Constr. rmsd 3.20490e+02 6.52530e+01 2.08639e-04 DD step 3848999 load imb.: force 42.7% Step Time Lambda 3849000 76980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15296e+03 1.01886e+04 3.68664e+01 3.30442e+00 -8.74659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74924e+04 -1.76479e+04 -1.17224e+05 3.11242e+04 -8.61003e+04 Temperature Pressure (bar) Constr. rmsd 3.19658e+02 2.64973e+01 1.91416e-04 DD step 3849999 load imb.: force 45.0% Step Time Lambda 3850000 77000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14572e+03 1.03719e+04 3.05479e+01 1.02151e+01 -8.73780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75487e+04 -1.77999e+04 -1.17168e+05 3.12042e+04 -8.59641e+04 Temperature Pressure (bar) Constr. rmsd 3.20480e+02 8.19578e+01 2.00190e-04 DD step 3850999 load imb.: force 48.4% Step Time Lambda 3851000 77020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11775e+03 1.03995e+04 3.55304e+01 6.26213e+00 -8.68817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76796e+04 -1.78163e+04 -1.16819e+05 3.11052e+04 -8.57133e+04 Temperature Pressure (bar) Constr. rmsd 3.19463e+02 -5.95835e+01 1.95613e-04 DD step 3851999 load imb.: force 43.7% Step Time Lambda 3852000 77040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99519e+03 1.02856e+04 3.82634e+01 5.02336e+00 -8.72644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77381e+04 -1.78670e+04 -1.17545e+05 3.18934e+04 -8.56521e+04 Temperature Pressure (bar) Constr. rmsd 3.27559e+02 5.61974e+01 2.14764e-04 DD step 3852999 load imb.: force 42.1% Step Time Lambda 3853000 77060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29580e+03 1.01403e+04 4.31600e+01 2.94788e+00 -8.74105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69756e+04 -1.77727e+04 -1.16677e+05 3.10437e+04 -8.56328e+04 Temperature Pressure (bar) Constr. rmsd 3.18832e+02 -5.73747e+01 1.92811e-04 DD step 3853999 load imb.: force 45.2% Step Time Lambda 3854000 77080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28125e+03 1.03863e+04 2.16241e+01 5.60437e+00 -8.74403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72228e+04 -1.78173e+04 -1.16786e+05 3.13931e+04 -8.53925e+04 Temperature Pressure (bar) Constr. rmsd 3.22420e+02 -5.65168e+01 2.06659e-04 DD step 3854999 load imb.: force 41.5% Step Time Lambda 3855000 77100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10388e+03 1.04326e+04 4.02428e+01 2.82878e+00 -8.72281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75994e+04 -1.78574e+04 -1.17105e+05 3.13815e+04 -8.57239e+04 Temperature Pressure (bar) Constr. rmsd 3.22301e+02 -3.34613e+01 1.88928e-04 DD step 3855999 load imb.: force 42.1% Step Time Lambda 3856000 77120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04694e+03 1.02340e+04 3.34421e+01 4.22625e+00 -8.72545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79733e+04 -1.77791e+04 -1.17688e+05 3.12016e+04 -8.64867e+04 Temperature Pressure (bar) Constr. rmsd 3.20453e+02 7.77801e+01 2.05063e-04 DD step 3856999 load imb.: force 41.7% Step Time Lambda 3857000 77140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10464e+03 1.04821e+04 2.65466e+01 3.65000e+00 -8.75795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74980e+04 -1.79284e+04 -1.17389e+05 3.11536e+04 -8.62353e+04 Temperature Pressure (bar) Constr. rmsd 3.19960e+02 -4.05353e+01 1.96335e-04 DD step 3857999 load imb.: force 49.8% Step Time Lambda 3858000 77160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31798e+03 1.04373e+04 4.59687e+01 1.10726e+00 -8.75932e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76540e+04 -1.79902e+04 -1.17435e+05 3.09535e+04 -8.64815e+04 Temperature Pressure (bar) Constr. rmsd 3.17905e+02 -6.84563e+01 1.96567e-04 DD step 3858999 load imb.: force 45.0% Step Time Lambda 3859000 77180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96692e+03 1.04144e+04 5.09681e+01 4.81266e+00 -8.70861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79734e+04 -1.79383e+04 -1.17561e+05 3.11531e+04 -8.64076e+04 Temperature Pressure (bar) Constr. rmsd 3.19955e+02 -6.74305e+00 1.83077e-04 DD step 3859999 load imb.: force 46.1% Step Time Lambda 3860000 77200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16062e+03 1.03949e+04 4.35264e+01 7.20974e+00 -8.78101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77636e+04 -1.79427e+04 -1.17910e+05 3.12294e+04 -8.66808e+04 Temperature Pressure (bar) Constr. rmsd 3.20739e+02 -1.83937e+01 1.97797e-04 DD step 3860999 load imb.: force 43.3% Step Time Lambda 3861000 77220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07418e+03 1.04283e+04 3.43404e+01 9.62805e-01 -8.69091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76080e+04 -1.78373e+04 -1.16817e+05 3.11396e+04 -8.56769e+04 Temperature Pressure (bar) Constr. rmsd 3.19817e+02 -6.47675e+00 2.04794e-04 DD step 3861999 load imb.: force 45.9% Step Time Lambda 3862000 77240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02642e+03 1.02567e+04 4.48704e+01 5.71638e+00 -8.75125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76527e+04 -1.80223e+04 -1.17854e+05 3.10741e+04 -8.67797e+04 Temperature Pressure (bar) Constr. rmsd 3.19143e+02 -2.37110e+01 1.99826e-04 DD step 3862999 load imb.: force 46.6% Step Time Lambda 3863000 77260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30207e+03 1.03017e+04 3.16880e+01 6.69901e+00 -8.71911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75401e+04 -1.80260e+04 -1.17115e+05 3.14458e+04 -8.56691e+04 Temperature Pressure (bar) Constr. rmsd 3.22961e+02 6.75102e+00 1.89449e-04 DD step 3863999 load imb.: force 44.1% Step Time Lambda 3864000 77280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13592e+03 1.01873e+04 2.72877e+01 5.78208e+00 -8.75047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72935e+04 -1.78127e+04 -1.17255e+05 3.12881e+04 -8.59666e+04 Temperature Pressure (bar) Constr. rmsd 3.21341e+02 1.05506e+01 2.01094e-04 DD step 3864999 load imb.: force 44.2% Step Time Lambda 3865000 77300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87013e+03 1.02524e+04 3.44251e+01 2.12769e+00 -8.71506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73496e+04 -1.78438e+04 -1.17185e+05 3.13702e+04 -8.58148e+04 Temperature Pressure (bar) Constr. rmsd 3.22185e+02 7.04139e+01 1.83837e-04 DD step 3865999 load imb.: force 48.8% Step Time Lambda 3866000 77320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14011e+03 1.04104e+04 3.03464e+01 4.43560e+00 -8.65981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74780e+04 -1.78986e+04 -1.16389e+05 3.09437e+04 -8.54456e+04 Temperature Pressure (bar) Constr. rmsd 3.17805e+02 -2.65381e+01 1.95155e-04 DD step 3866999 load imb.: force 49.0% Step Time Lambda 3867000 77340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80160e+03 1.03794e+04 2.65834e+01 3.44924e+00 -8.74949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75529e+04 -1.78776e+04 -1.17714e+05 3.15454e+04 -8.61690e+04 Temperature Pressure (bar) Constr. rmsd 3.23984e+02 -1.11345e+02 2.08453e-04 DD step 3867999 load imb.: force 46.5% Step Time Lambda 3868000 77360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03281e+03 1.01970e+04 3.22667e+01 9.70446e+00 -8.79048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71922e+04 -1.78261e+04 -1.17651e+05 3.17118e+04 -8.59396e+04 Temperature Pressure (bar) Constr. rmsd 3.25693e+02 -9.05309e+01 1.97667e-04 DD step 3868999 load imb.: force 47.0% Step Time Lambda 3869000 77380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22865e+03 1.04494e+04 3.49693e+01 6.51974e+00 -8.69844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74236e+04 -1.79407e+04 -1.16629e+05 3.08237e+04 -8.58054e+04 Temperature Pressure (bar) Constr. rmsd 3.16572e+02 7.01507e+01 1.97608e-04 DD step 3869999 load imb.: force 47.9% Step Time Lambda 3870000 77400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20720e+03 1.03342e+04 3.02341e+01 4.02498e+00 -8.76416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72188e+04 -1.78862e+04 -1.17171e+05 3.13464e+04 -8.58245e+04 Temperature Pressure (bar) Constr. rmsd 3.21940e+02 -9.00225e+00 1.96989e-04 DD step 3870999 load imb.: force 45.3% Step Time Lambda 3871000 77420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99586e+03 1.04350e+04 3.29226e+01 6.04490e+00 -8.68257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75545e+04 -1.79057e+04 -1.16816e+05 3.07643e+04 -8.60518e+04 Temperature Pressure (bar) Constr. rmsd 3.15962e+02 -1.03760e+02 1.90699e-04 DD step 3871999 load imb.: force 49.5% Step Time Lambda 3872000 77440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23947e+03 1.04929e+04 2.70724e+01 6.00807e+00 -8.70395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82214e+04 -1.81265e+04 -1.17622e+05 3.15361e+04 -8.60858e+04 Temperature Pressure (bar) Constr. rmsd 3.23889e+02 -1.00424e+01 2.06732e-04 DD step 3872999 load imb.: force 45.2% Step Time Lambda 3873000 77460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08592e+03 1.06619e+04 2.85564e+01 1.12757e+01 -8.75552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79441e+04 -1.80095e+04 -1.17721e+05 3.10805e+04 -8.66406e+04 Temperature Pressure (bar) Constr. rmsd 3.19210e+02 -5.20926e+01 1.91736e-04 DD step 3873999 load imb.: force 44.0% Step Time Lambda 3874000 77480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05773e+03 1.05519e+04 2.82975e+01 7.49785e+00 -8.70048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76012e+04 -1.77743e+04 -1.16735e+05 3.13117e+04 -8.54233e+04 Temperature Pressure (bar) Constr. rmsd 3.21584e+02 4.26571e+01 1.89669e-04 DD step 3874999 load imb.: force 47.8% Step Time Lambda 3875000 77500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92600e+03 1.03161e+04 2.96422e+01 1.16178e+01 -8.75919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73700e+04 -1.77707e+04 -1.17449e+05 3.12584e+04 -8.61908e+04 Temperature Pressure (bar) Constr. rmsd 3.21036e+02 -8.52377e+01 2.09495e-04 DD step 3875999 load imb.: force 46.6% Step Time Lambda 3876000 77520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85154e+03 1.02672e+04 4.18359e+01 6.90180e+00 -8.74964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75557e+04 -1.77175e+04 -1.17602e+05 3.09132e+04 -8.66889e+04 Temperature Pressure (bar) Constr. rmsd 3.17491e+02 2.42880e+01 1.97952e-04 DD step 3876999 load imb.: force 41.9% Step Time Lambda 3877000 77540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02184e+03 1.02330e+04 4.90331e+01 2.46709e+00 -8.72239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72464e+04 -1.78254e+04 -1.16989e+05 3.09784e+04 -8.60109e+04 Temperature Pressure (bar) Constr. rmsd 3.18161e+02 -9.16597e+00 1.84027e-04 DD step 3877999 load imb.: force 43.6% Step Time Lambda 3878000 77560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06766e+03 1.03603e+04 2.73678e+01 1.17633e+00 -8.70843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78473e+04 -1.78692e+04 -1.17344e+05 3.05131e+04 -8.68311e+04 Temperature Pressure (bar) Constr. rmsd 3.13382e+02 5.37536e+01 1.84381e-04 DD step 3878999 load imb.: force 49.4% Step Time Lambda 3879000 77580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14170e+03 1.00785e+04 4.25422e+01 1.42230e+00 -8.73596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72340e+04 -1.78518e+04 -1.17181e+05 3.13721e+04 -8.58090e+04 Temperature Pressure (bar) Constr. rmsd 3.22205e+02 -9.44971e+01 1.98044e-04 DD step 3879999 load imb.: force 45.9% Step Time Lambda 3880000 77600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91930e+03 1.01193e+04 3.31469e+01 4.62589e+00 -8.73451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72463e+04 -1.75697e+04 -1.17085e+05 3.14694e+04 -8.56155e+04 Temperature Pressure (bar) Constr. rmsd 3.23203e+02 3.22118e+01 1.92731e-04 DD step 3880999 load imb.: force 47.2% Step Time Lambda 3881000 77620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14490e+03 1.02058e+04 2.63573e+01 5.88267e+00 -8.69604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76429e+04 -1.77783e+04 -1.16999e+05 3.09698e+04 -8.60290e+04 Temperature Pressure (bar) Constr. rmsd 3.18073e+02 -1.61593e+01 1.88234e-04 DD step 3881999 load imb.: force 45.8% Step Time Lambda 3882000 77640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25423e+03 1.02707e+04 3.84133e+01 4.81082e+00 -8.73398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79190e+04 -1.79121e+04 -1.17603e+05 3.11124e+04 -8.64904e+04 Temperature Pressure (bar) Constr. rmsd 3.19537e+02 1.32836e+01 1.96148e-04 DD step 3882999 load imb.: force 45.2% Step Time Lambda 3883000 77660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17899e+03 1.01063e+04 3.97556e+01 2.91486e+00 -8.78336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67577e+04 -1.78729e+04 -1.17136e+05 3.09532e+04 -8.61830e+04 Temperature Pressure (bar) Constr. rmsd 3.17902e+02 5.60048e+00 1.89599e-04 DD step 3883999 load imb.: force 46.8% Step Time Lambda 3884000 77680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98840e+03 1.02011e+04 5.92128e+01 5.42874e+00 -8.74802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76882e+04 -1.78272e+04 -1.17741e+05 3.13569e+04 -8.63845e+04 Temperature Pressure (bar) Constr. rmsd 3.22048e+02 1.89216e+01 1.94958e-04 DD step 3884999 load imb.: force 49.0% Step Time Lambda 3885000 77700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06973e+03 1.03255e+04 2.87489e+01 1.92939e+00 -8.70327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81698e+04 -1.79187e+04 -1.17695e+05 3.05407e+04 -8.71547e+04 Temperature Pressure (bar) Constr. rmsd 3.13666e+02 -9.37976e+00 1.76533e-04 DD step 3885999 load imb.: force 41.5% Step Time Lambda 3886000 77720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85279e+03 1.02490e+04 5.39682e+01 5.47353e+00 -8.72439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78560e+04 -1.77632e+04 -1.17702e+05 3.09202e+04 -8.67818e+04 Temperature Pressure (bar) Constr. rmsd 3.17563e+02 6.44956e+01 2.15096e-04 DD step 3886999 load imb.: force 46.1% Step Time Lambda 3887000 77740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05802e+03 1.03571e+04 2.50861e+01 1.09302e+01 -8.76522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69424e+04 -1.76626e+04 -1.16806e+05 3.04763e+04 -8.63297e+04 Temperature Pressure (bar) Constr. rmsd 3.13004e+02 -3.70924e+01 1.83327e-04 DD step 3887999 load imb.: force 44.0% Step Time Lambda 3888000 77760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89624e+03 1.02694e+04 4.90198e+01 2.92577e+00 -8.69382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74612e+04 -1.79844e+04 -1.17166e+05 3.13100e+04 -8.58563e+04 Temperature Pressure (bar) Constr. rmsd 3.21566e+02 -8.25475e+01 2.04359e-04 DD step 3888999 load imb.: force 44.7% Step Time Lambda 3889000 77780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14548e+03 1.03050e+04 3.54868e+01 3.51919e+00 -8.68097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74597e+04 -1.78346e+04 -1.16614e+05 3.14401e+04 -8.51743e+04 Temperature Pressure (bar) Constr. rmsd 3.22903e+02 8.03730e+00 1.93591e-04 DD step 3889999 load imb.: force 45.8% Step Time Lambda 3890000 77800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16514e+03 1.01995e+04 4.12922e+01 5.41926e+00 -8.74474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74845e+04 -1.77697e+04 -1.17290e+05 3.14105e+04 -8.58798e+04 Temperature Pressure (bar) Constr. rmsd 3.22598e+02 -4.64843e+01 2.06387e-04 DD step 3890999 load imb.: force 46.6% Step Time Lambda 3891000 77820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30617e+03 1.02736e+04 6.58717e+01 3.24709e+00 -8.77765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79118e+04 -1.78609e+04 -1.17900e+05 3.13094e+04 -8.65910e+04 Temperature Pressure (bar) Constr. rmsd 3.21560e+02 9.20366e+00 1.86717e-04 DD step 3891999 load imb.: force 47.7% Step Time Lambda 3892000 77840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07954e+03 1.02762e+04 3.60836e+01 3.50547e+00 -8.77620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77883e+04 -1.76474e+04 -1.17802e+05 3.13749e+04 -8.64274e+04 Temperature Pressure (bar) Constr. rmsd 3.22233e+02 6.16311e+01 1.90711e-04 DD step 3892999 load imb.: force 45.5% Step Time Lambda 3893000 77860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85464e+03 1.03768e+04 3.99112e+01 5.98084e+00 -8.75056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79006e+04 -1.78245e+04 -1.17953e+05 3.10221e+04 -8.69313e+04 Temperature Pressure (bar) Constr. rmsd 3.18610e+02 -1.09007e+02 1.88289e-04 DD step 3893999 load imb.: force 48.0% Step Time Lambda 3894000 77880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94331e+03 1.04030e+04 3.05604e+01 2.58344e+00 -8.74119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73467e+04 -1.76567e+04 -1.17036e+05 3.07232e+04 -8.63126e+04 Temperature Pressure (bar) Constr. rmsd 3.15540e+02 5.88721e+01 1.98965e-04 DD step 3894999 load imb.: force 46.1% Step Time Lambda 3895000 77900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38456e+03 1.04126e+04 5.71757e+01 9.19526e+00 -8.71334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78242e+04 -1.78892e+04 -1.16983e+05 3.11499e+04 -8.58334e+04 Temperature Pressure (bar) Constr. rmsd 3.19923e+02 2.42902e+01 2.01229e-04 DD step 3895999 load imb.: force 44.8% Step Time Lambda 3896000 77920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26084e+03 1.03673e+04 3.98421e+01 4.34244e+00 -8.75771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77282e+04 -1.80206e+04 -1.17654e+05 3.12064e+04 -8.64472e+04 Temperature Pressure (bar) Constr. rmsd 3.20502e+02 1.49402e+01 1.95293e-04 DD step 3896999 load imb.: force 43.3% Step Time Lambda 3897000 77940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99963e+03 1.03021e+04 2.75032e+01 6.65859e+00 -8.76356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77232e+04 -1.78330e+04 -1.17856e+05 3.11586e+04 -8.66973e+04 Temperature Pressure (bar) Constr. rmsd 3.20012e+02 3.78870e+01 1.81911e-04 DD step 3897999 load imb.: force 47.2% Step Time Lambda 3898000 77960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05663e+03 1.02560e+04 5.46025e+01 3.69990e+00 -8.72203e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74127e+04 -1.77874e+04 -1.17049e+05 3.11745e+04 -8.58749e+04 Temperature Pressure (bar) Constr. rmsd 3.20175e+02 2.70771e+01 1.94433e-04 DD step 3898999 load imb.: force 44.1% Step Time Lambda 3899000 77980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13878e+03 1.01851e+04 2.50148e+01 5.01171e+00 -8.74465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75885e+04 -1.78160e+04 -1.17497e+05 3.17294e+04 -8.57676e+04 Temperature Pressure (bar) Constr. rmsd 3.25874e+02 -3.44119e+01 1.95891e-04 DD step 3899999 load imb.: force 44.0% Step Time Lambda 3900000 78000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25201e+03 1.03139e+04 1.77433e+01 5.44550e+00 -8.74658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73605e+04 -1.77667e+04 -1.17004e+05 3.07720e+04 -8.62319e+04 Temperature Pressure (bar) Constr. rmsd 3.16041e+02 1.17469e+02 1.93464e-04 DD step 3900999 load imb.: force 45.2% Step Time Lambda 3901000 78020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18925e+03 1.03824e+04 4.03851e+01 6.03495e+00 -8.77006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79644e+04 -1.79120e+04 -1.17959e+05 3.10343e+04 -8.69247e+04 Temperature Pressure (bar) Constr. rmsd 3.18735e+02 -1.50623e+01 1.96386e-04 DD step 3901999 load imb.: force 46.1% Step Time Lambda 3902000 78040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10879e+03 1.04302e+04 2.72271e+01 4.19907e+00 -8.73100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75257e+04 -1.78628e+04 -1.17128e+05 3.09739e+04 -8.61542e+04 Temperature Pressure (bar) Constr. rmsd 3.18115e+02 -1.39466e+01 1.88545e-04 DD step 3902999 load imb.: force 42.4% Step Time Lambda 3903000 78060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39144e+03 1.01886e+04 3.57120e+01 3.80374e+00 -8.75556e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76428e+04 -1.79282e+04 -1.17507e+05 3.08590e+04 -8.66481e+04 Temperature Pressure (bar) Constr. rmsd 3.16934e+02 3.05578e-01 1.84456e-04 DD step 3903999 load imb.: force 42.9% Step Time Lambda 3904000 78080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16517e+03 1.02749e+04 3.37548e+01 5.89747e+00 -8.79986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74621e+04 -1.78676e+04 -1.17849e+05 3.08573e+04 -8.69912e+04 Temperature Pressure (bar) Constr. rmsd 3.16917e+02 -6.16835e+01 1.99925e-04 DD step 3904999 load imb.: force 51.0% Step Time Lambda 3905000 78100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99456e+03 1.06714e+04 5.03851e+01 8.57571e+00 -8.78698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81474e+04 -1.78497e+04 -1.18142e+05 3.11294e+04 -8.70126e+04 Temperature Pressure (bar) Constr. rmsd 3.19712e+02 -5.42719e+01 2.10956e-04 DD step 3905999 load imb.: force 45.1% Step Time Lambda 3906000 78120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14830e+03 1.04872e+04 3.09811e+01 8.67835e-01 -8.70756e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74334e+04 -1.77479e+04 -1.16590e+05 3.12776e+04 -8.53121e+04 Temperature Pressure (bar) Constr. rmsd 3.21234e+02 -1.04301e+02 2.00982e-04 DD step 3906999 load imb.: force 44.1% Step Time Lambda 3907000 78140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22318e+03 1.03407e+04 5.83119e+01 4.77681e+00 -8.74576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74090e+04 -1.78383e+04 -1.17078e+05 3.14393e+04 -8.56387e+04 Temperature Pressure (bar) Constr. rmsd 3.22895e+02 -1.61226e+01 1.82606e-04 DD step 3907999 load imb.: force 45.5% Step Time Lambda 3908000 78160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13007e+03 1.02260e+04 3.12302e+01 9.37743e+00 -8.74421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72582e+04 -1.75958e+04 -1.16900e+05 3.16346e+04 -8.52649e+04 Temperature Pressure (bar) Constr. rmsd 3.24900e+02 -2.99169e-01 1.90946e-04 DD step 3908999 load imb.: force 45.4% Step Time Lambda 3909000 78180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11510e+03 1.04731e+04 2.81845e+01 1.73507e+01 -8.71480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77219e+04 -1.78298e+04 -1.17066e+05 3.12797e+04 -8.57862e+04 Temperature Pressure (bar) Constr. rmsd 3.21256e+02 1.01503e+01 1.93927e-04 Writing checkpoint, step 3909905 at Tue Dec 2 17:22:06 2014 DD step 3909999 load imb.: force 45.0% Step Time Lambda 3910000 78200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07527e+03 1.05281e+04 3.30041e+01 8.81735e+00 -8.70785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73154e+04 -1.79986e+04 -1.16747e+05 3.13702e+04 -8.53771e+04 Temperature Pressure (bar) Constr. rmsd 3.22185e+02 -3.82245e+01 1.90584e-04 DD step 3910999 load imb.: force 46.4% Step Time Lambda 3911000 78220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99692e+03 1.01882e+04 3.09060e+01 9.53291e+00 -8.74412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75853e+04 -1.78891e+04 -1.17690e+05 3.09971e+04 -8.66930e+04 Temperature Pressure (bar) Constr. rmsd 3.18353e+02 -6.92186e+01 1.91043e-04 DD step 3911999 load imb.: force 46.1% Step Time Lambda 3912000 78240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14590e+03 1.01594e+04 3.43272e+01 6.62584e+00 -8.73865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70050e+04 -1.78057e+04 -1.16851e+05 3.11453e+04 -8.57057e+04 Temperature Pressure (bar) Constr. rmsd 3.19875e+02 2.87741e+00 1.91970e-04 DD step 3912999 load imb.: force 42.2% Step Time Lambda 3913000 78260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15926e+03 1.03620e+04 2.89572e+01 9.52248e+00 -8.77768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76955e+04 -1.78586e+04 -1.17771e+05 3.12281e+04 -8.65430e+04 Temperature Pressure (bar) Constr. rmsd 3.20725e+02 8.89281e+01 1.93355e-04 DD step 3913999 load imb.: force 48.4% Step Time Lambda 3914000 78280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13268e+03 1.02259e+04 3.10647e+01 1.17845e+01 -8.77054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73852e+04 -1.77805e+04 -1.17470e+05 3.13708e+04 -8.60989e+04 Temperature Pressure (bar) Constr. rmsd 3.22191e+02 -9.80630e+00 1.92372e-04 DD step 3914999 load imb.: force 45.8% Step Time Lambda 3915000 78300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33893e+03 1.03307e+04 3.15783e+01 5.90568e+00 -8.73878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72663e+04 -1.78610e+04 -1.16808e+05 3.11721e+04 -8.56359e+04 Temperature Pressure (bar) Constr. rmsd 3.20151e+02 1.62811e+01 2.02518e-04 DD step 3915999 load imb.: force 46.7% Step Time Lambda 3916000 78320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96375e+03 1.03583e+04 3.41049e+01 5.24581e+00 -8.79040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72050e+04 -1.76537e+04 -1.17401e+05 3.15054e+04 -8.58959e+04 Temperature Pressure (bar) Constr. rmsd 3.23573e+02 -6.69638e+01 1.98126e-04 DD step 3916999 load imb.: force 45.2% Step Time Lambda 3917000 78340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31844e+03 1.02737e+04 3.68910e+01 5.08195e+00 -8.76333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78951e+04 -1.78736e+04 -1.17768e+05 3.12222e+04 -8.65456e+04 Temperature Pressure (bar) Constr. rmsd 3.20665e+02 -4.92098e+00 2.07699e-04 DD step 3917999 load imb.: force 44.4% Step Time Lambda 3918000 78360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10421e+03 1.02986e+04 2.47544e+01 5.59507e+00 -8.74114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74168e+04 -1.78063e+04 -1.17201e+05 3.11038e+04 -8.60976e+04 Temperature Pressure (bar) Constr. rmsd 3.19449e+02 -2.18292e+01 1.84797e-04 DD step 3918999 load imb.: force 44.9% Step Time Lambda 3919000 78380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11158e+03 1.04989e+04 3.28310e+01 9.54229e+00 -8.69992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78296e+04 -1.79352e+04 -1.17111e+05 3.14478e+04 -8.56632e+04 Temperature Pressure (bar) Constr. rmsd 3.22982e+02 6.85490e+01 1.98802e-04 DD step 3919999 load imb.: force 45.2% Step Time Lambda 3920000 78400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06698e+03 1.02315e+04 3.21645e+01 1.11816e+00 -8.77799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73270e+04 -1.78001e+04 -1.17575e+05 3.11668e+04 -8.64084e+04 Temperature Pressure (bar) Constr. rmsd 3.20096e+02 4.19600e+01 1.87328e-04 DD step 3920999 load imb.: force 48.0% Step Time Lambda 3921000 78420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14641e+03 1.02859e+04 2.14148e+01 8.79545e+00 -8.71238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73673e+04 -1.77320e+04 -1.16761e+05 3.17237e+04 -8.50369e+04 Temperature Pressure (bar) Constr. rmsd 3.25815e+02 -9.63909e+01 1.94551e-04 DD step 3921999 load imb.: force 46.4% Step Time Lambda 3922000 78440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11198e+03 1.03067e+04 3.24515e+01 9.11353e+00 -8.75535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73023e+04 -1.77944e+04 -1.17190e+05 3.10677e+04 -8.61223e+04 Temperature Pressure (bar) Constr. rmsd 3.19078e+02 3.71580e+01 1.94133e-04 DD step 3922999 load imb.: force 47.0% Step Time Lambda 3923000 78460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13190e+03 1.00424e+04 4.30950e+01 4.79469e+00 -8.79038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70054e+04 -1.76669e+04 -1.17354e+05 3.07897e+04 -8.65642e+04 Temperature Pressure (bar) Constr. rmsd 3.16223e+02 -6.79820e+01 1.87008e-04 DD step 3923999 load imb.: force 45.0% Step Time Lambda 3924000 78480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06367e+03 1.02656e+04 6.75010e+01 2.78584e+00 -8.73281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70268e+04 -1.76835e+04 -1.16639e+05 3.10326e+04 -8.56063e+04 Temperature Pressure (bar) Constr. rmsd 3.18717e+02 7.44595e+01 2.15126e-04 DD step 3924999 load imb.: force 46.8% Step Time Lambda 3925000 78500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11480e+03 1.06282e+04 2.52403e+01 6.07812e+00 -8.77048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79751e+04 -1.77491e+04 -1.17655e+05 3.10131e+04 -8.66417e+04 Temperature Pressure (bar) Constr. rmsd 3.18517e+02 4.85241e+01 1.97479e-04 DD step 3925999 load imb.: force 46.4% Step Time Lambda 3926000 78520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34186e+03 1.03733e+04 2.28336e+01 3.86105e+00 -8.75309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71152e+04 -1.77826e+04 -1.16687e+05 3.09312e+04 -8.57558e+04 Temperature Pressure (bar) Constr. rmsd 3.17676e+02 8.48693e-01 1.91428e-04 DD step 3926999 load imb.: force 47.8% Step Time Lambda 3927000 78540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02722e+03 1.03311e+04 4.08890e+01 1.63904e+00 -8.76379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76855e+04 -1.75623e+04 -1.17485e+05 3.07681e+04 -8.67168e+04 Temperature Pressure (bar) Constr. rmsd 3.16001e+02 1.64808e+01 1.92218e-04 DD step 3927999 load imb.: force 47.2% Step Time Lambda 3928000 78560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24361e+03 1.02140e+04 4.12020e+01 1.11214e+00 -8.75758e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73723e+04 -1.77377e+04 -1.17186e+05 3.03673e+04 -8.68186e+04 Temperature Pressure (bar) Constr. rmsd 3.11884e+02 -4.27787e+00 1.83639e-04 DD step 3928999 load imb.: force 41.9% Step Time Lambda 3929000 78580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29591e+03 1.01867e+04 5.01679e+01 5.19341e+00 -8.75832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76010e+04 -1.78749e+04 -1.17521e+05 3.12742e+04 -8.62469e+04 Temperature Pressure (bar) Constr. rmsd 3.21199e+02 5.76727e+01 1.98965e-04 DD step 3929999 load imb.: force 41.7% Step Time Lambda 3930000 78600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11873e+03 1.03558e+04 5.27031e+01 2.86310e+00 -8.71323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73703e+04 -1.78644e+04 -1.16837e+05 3.11888e+04 -8.56481e+04 Temperature Pressure (bar) Constr. rmsd 3.20321e+02 -1.89896e+01 1.98848e-04 DD step 3930999 load imb.: force 48.7% Step Time Lambda 3931000 78620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22128e+03 1.02879e+04 5.48544e+01 1.31340e+00 -8.78025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75526e+04 -1.78554e+04 -1.17645e+05 3.07736e+04 -8.68716e+04 Temperature Pressure (bar) Constr. rmsd 3.16058e+02 8.97167e+00 1.99321e-04 DD step 3931999 load imb.: force 44.4% Step Time Lambda 3932000 78640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95214e+03 1.05478e+04 2.54947e+01 6.85884e+00 -8.74500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79682e+04 -1.78756e+04 -1.17761e+05 3.09616e+04 -8.67999e+04 Temperature Pressure (bar) Constr. rmsd 3.17988e+02 5.52713e+00 1.94654e-04 DD step 3932999 load imb.: force 43.2% Step Time Lambda 3933000 78660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19478e+03 1.02392e+04 2.81461e+01 1.93104e+00 -8.72346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72228e+04 -1.77732e+04 -1.16767e+05 3.13086e+04 -8.54580e+04 Temperature Pressure (bar) Constr. rmsd 3.21553e+02 -1.87975e+01 1.99641e-04 DD step 3933999 load imb.: force 45.0% Step Time Lambda 3934000 78680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05345e+03 1.01894e+04 3.94018e+01 3.62501e+00 -8.73305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76158e+04 -1.77014e+04 -1.17362e+05 3.12219e+04 -8.61399e+04 Temperature Pressure (bar) Constr. rmsd 3.20662e+02 -1.03186e+02 1.90100e-04 DD step 3934999 load imb.: force 44.4% Step Time Lambda 3935000 78700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32601e+03 1.03264e+04 2.56707e+01 5.12426e+00 -8.71592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74497e+04 -1.78880e+04 -1.16814e+05 3.10308e+04 -8.57829e+04 Temperature Pressure (bar) Constr. rmsd 3.18699e+02 7.23588e+01 1.90986e-04 DD step 3935999 load imb.: force 49.7% Step Time Lambda 3936000 78720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98236e+03 1.03247e+04 2.74799e+01 3.91647e+00 -8.66421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75449e+04 -1.77788e+04 -1.16627e+05 3.11856e+04 -8.54418e+04 Temperature Pressure (bar) Constr. rmsd 3.20289e+02 9.62181e+01 1.92118e-04 DD step 3936999 load imb.: force 42.7% Step Time Lambda 3937000 78740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08714e+03 1.03215e+04 4.86128e+01 2.29408e+00 -8.70415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71262e+04 -1.77381e+04 -1.16446e+05 3.09419e+04 -8.55043e+04 Temperature Pressure (bar) Constr. rmsd 3.17786e+02 7.01063e+01 1.96790e-04 DD step 3937999 load imb.: force 43.8% Step Time Lambda 3938000 78760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11530e+03 1.03987e+04 3.37974e+01 5.07675e+00 -8.72676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74732e+04 -1.79061e+04 -1.17094e+05 3.10207e+04 -8.60734e+04 Temperature Pressure (bar) Constr. rmsd 3.18595e+02 3.10427e+01 2.07434e-04 DD step 3938999 load imb.: force 50.0% Step Time Lambda 3939000 78780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10719e+03 1.02575e+04 6.14743e+01 6.03289e+00 -8.73691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79763e+04 -1.79616e+04 -1.17875e+05 3.10905e+04 -8.67844e+04 Temperature Pressure (bar) Constr. rmsd 3.19312e+02 1.02381e+02 1.91690e-04 DD step 3939999 load imb.: force 44.5% Step Time Lambda 3940000 78800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00383e+03 1.02879e+04 4.24238e+01 3.15279e+00 -8.76912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69346e+04 -1.78904e+04 -1.17179e+05 3.12400e+04 -8.59388e+04 Temperature Pressure (bar) Constr. rmsd 3.20848e+02 7.94127e+01 1.87774e-04 DD step 3940999 load imb.: force 45.7% Step Time Lambda 3941000 78820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20830e+03 1.02178e+04 4.98460e+01 3.22120e+00 -8.73080e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71927e+04 -1.79256e+04 -1.16947e+05 3.10305e+04 -8.59166e+04 Temperature Pressure (bar) Constr. rmsd 3.18696e+02 3.37317e+01 1.87111e-04 DD step 3941999 load imb.: force 43.8% Step Time Lambda 3942000 78840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25207e+03 1.04626e+04 5.09490e+01 5.37807e+00 -8.75529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76836e+04 -1.79115e+04 -1.17377e+05 3.18074e+04 -8.55695e+04 Temperature Pressure (bar) Constr. rmsd 3.26675e+02 3.27948e+01 1.95531e-04 DD step 3942999 load imb.: force 45.7% Step Time Lambda 3943000 78860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13637e+03 1.03519e+04 2.61193e+01 4.51972e+00 -8.79321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76538e+04 -1.79446e+04 -1.18012e+05 3.12158e+04 -8.67958e+04 Temperature Pressure (bar) Constr. rmsd 3.20599e+02 -3.26027e-01 1.83420e-04 DD step 3943999 load imb.: force 47.1% Step Time Lambda 3944000 78880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30178e+03 1.02603e+04 3.79348e+01 5.25060e+00 -8.76376e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74389e+04 -1.78832e+04 -1.17354e+05 3.17004e+04 -8.56540e+04 Temperature Pressure (bar) Constr. rmsd 3.25576e+02 -9.84864e+01 2.17422e-04 DD step 3944999 load imb.: force 42.4% Step Time Lambda 3945000 78900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09101e+03 1.03167e+04 3.75470e+01 1.30690e+01 -8.73620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75554e+04 -1.79463e+04 -1.17405e+05 3.11170e+04 -8.62884e+04 Temperature Pressure (bar) Constr. rmsd 3.19585e+02 5.39988e+00 1.93638e-04 DD step 3945999 load imb.: force 42.6% Step Time Lambda 3946000 78920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19433e+03 1.04412e+04 2.34077e+01 8.63176e+00 -8.72984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76099e+04 -1.77297e+04 -1.16970e+05 3.12276e+04 -8.57428e+04 Temperature Pressure (bar) Constr. rmsd 3.20720e+02 -3.94397e+01 2.01719e-04 DD step 3946999 load imb.: force 46.5% Step Time Lambda 3947000 78940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03960e+03 1.01245e+04 2.84255e+01 4.38735e+00 -8.74183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69446e+04 -1.77911e+04 -1.16957e+05 3.08079e+04 -8.61493e+04 Temperature Pressure (bar) Constr. rmsd 3.16409e+02 -5.93957e+01 1.99151e-04 DD step 3947999 load imb.: force 44.3% Step Time Lambda 3948000 78960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99085e+03 1.01977e+04 2.49233e+01 5.23313e+00 -8.74762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74827e+04 -1.77699e+04 -1.17510e+05 3.12568e+04 -8.62533e+04 Temperature Pressure (bar) Constr. rmsd 3.21020e+02 2.66391e+01 1.99624e-04 DD step 3948999 load imb.: force 46.8% Step Time Lambda 3949000 78980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99734e+03 1.03810e+04 3.84414e+01 3.22222e+00 -8.79103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76244e+04 -1.78368e+04 -1.17951e+05 3.12629e+04 -8.66885e+04 Temperature Pressure (bar) Constr. rmsd 3.21083e+02 -8.42513e+00 2.09279e-04 DD step 3949999 load imb.: force 43.9% Step Time Lambda 3950000 79000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05982e+03 1.01236e+04 3.60170e+01 1.20462e+01 -8.73053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73844e+04 -1.77374e+04 -1.17196e+05 3.14730e+04 -8.57227e+04 Temperature Pressure (bar) Constr. rmsd 3.23241e+02 3.26053e+01 1.91063e-04 DD step 3950999 load imb.: force 44.3% Step Time Lambda 3951000 79020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96645e+03 1.02961e+04 4.19184e+01 6.12411e+00 -8.74116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74309e+04 -1.77000e+04 -1.17232e+05 3.15365e+04 -8.56954e+04 Temperature Pressure (bar) Constr. rmsd 3.23893e+02 -5.36063e+01 1.96510e-04 DD step 3951999 load imb.: force 45.2% Step Time Lambda 3952000 79040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89921e+03 1.02469e+04 2.98838e+01 4.94330e+00 -8.77574e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79054e+04 -1.79665e+04 -1.18448e+05 3.10579e+04 -8.73905e+04 Temperature Pressure (bar) Constr. rmsd 3.18977e+02 -4.63937e+01 1.97025e-04 DD step 3952999 load imb.: force 43.5% Step Time Lambda 3953000 79060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98224e+03 1.02232e+04 2.91354e+01 2.34089e+00 -8.77975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72563e+04 -1.78491e+04 -1.17666e+05 3.11434e+04 -8.65225e+04 Temperature Pressure (bar) Constr. rmsd 3.19856e+02 -1.16926e+02 1.87901e-04 DD step 3953999 load imb.: force 44.8% Step Time Lambda 3954000 79080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85978e+03 1.03817e+04 5.57674e+01 4.38756e+00 -8.75676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73570e+04 -1.76479e+04 -1.17271e+05 3.14517e+04 -8.58192e+04 Temperature Pressure (bar) Constr. rmsd 3.23022e+02 1.29600e+01 2.04911e-04 DD step 3954999 load imb.: force 42.6% Step Time Lambda 3955000 79100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07673e+03 1.01305e+04 4.01722e+01 1.63474e+00 -8.74967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70955e+04 -1.77684e+04 -1.17112e+05 3.11024e+04 -8.60092e+04 Temperature Pressure (bar) Constr. rmsd 3.19435e+02 -6.56616e+01 2.04154e-04 DD step 3955999 load imb.: force 49.0% Step Time Lambda 3956000 79120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26198e+03 1.02588e+04 2.50427e+01 2.58112e+00 -8.72881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77163e+04 -1.79384e+04 -1.17394e+05 3.14568e+04 -8.59376e+04 Temperature Pressure (bar) Constr. rmsd 3.23075e+02 1.09535e+02 1.97734e-04 DD step 3956999 load imb.: force 46.9% Step Time Lambda 3957000 79140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99513e+03 1.03895e+04 2.76928e+01 4.01826e+00 -8.75480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73349e+04 -1.77726e+04 -1.17239e+05 3.09625e+04 -8.62767e+04 Temperature Pressure (bar) Constr. rmsd 3.17998e+02 -7.12503e+01 1.86985e-04 DD step 3957999 load imb.: force 45.0% Step Time Lambda 3958000 79160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16841e+03 1.04818e+04 4.92356e+01 3.63414e+00 -8.76166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77854e+04 -1.79327e+04 -1.17632e+05 3.13263e+04 -8.63053e+04 Temperature Pressure (bar) Constr. rmsd 3.21734e+02 4.80179e+01 1.93087e-04 DD step 3958999 load imb.: force 43.3% Step Time Lambda 3959000 79180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09033e+03 1.03743e+04 3.08217e+01 4.84206e+00 -8.74927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73958e+04 -1.75894e+04 -1.16978e+05 3.14016e+04 -8.55760e+04 Temperature Pressure (bar) Constr. rmsd 3.22507e+02 6.58165e+01 2.01454e-04 DD step 3959999 load imb.: force 43.8% Step Time Lambda 3960000 79200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36668e+03 1.03919e+04 4.77082e+01 7.60835e+00 -8.74626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77898e+04 -1.79676e+04 -1.17406e+05 3.09066e+04 -8.64996e+04 Temperature Pressure (bar) Constr. rmsd 3.17423e+02 2.16304e+01 2.04723e-04 DD step 3960999 load imb.: force 48.4% Step Time Lambda 3961000 79220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14423e+03 1.03507e+04 3.10603e+01 4.90429e+00 -8.76630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78298e+04 -1.78696e+04 -1.17832e+05 3.04761e+04 -8.73555e+04 Temperature Pressure (bar) Constr. rmsd 3.13002e+02 -2.03930e+01 1.86380e-04 DD step 3961999 load imb.: force 44.9% Step Time Lambda 3962000 79240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03528e+03 1.04213e+04 5.26817e+01 1.06650e+00 -8.73195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79348e+04 -1.78504e+04 -1.17594e+05 3.09689e+04 -8.66255e+04 Temperature Pressure (bar) Constr. rmsd 3.18063e+02 3.61841e+01 1.98085e-04 DD step 3962999 load imb.: force 42.9% Step Time Lambda 3963000 79260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13766e+03 1.03559e+04 4.08646e+01 2.83166e+00 -8.77881e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77695e+04 -1.79821e+04 -1.18003e+05 3.11163e+04 -8.68863e+04 Temperature Pressure (bar) Constr. rmsd 3.19577e+02 -1.16015e+01 1.94299e-04 DD step 3963999 load imb.: force 45.8% Step Time Lambda 3964000 79280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99992e+03 1.04112e+04 2.82948e+01 3.27995e+00 -8.79139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79065e+04 -1.79118e+04 -1.18289e+05 3.05289e+04 -8.77605e+04 Temperature Pressure (bar) Constr. rmsd 3.13544e+02 9.36927e+01 1.92988e-04 DD step 3964999 load imb.: force 46.0% Step Time Lambda 3965000 79300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14516e+03 1.04427e+04 3.41431e+01 1.06039e+01 -8.76803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72599e+04 -1.78187e+04 -1.17126e+05 3.09025e+04 -8.62238e+04 Temperature Pressure (bar) Constr. rmsd 3.17381e+02 -2.84572e+01 1.87583e-04 DD step 3965999 load imb.: force 47.5% Step Time Lambda 3966000 79320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94262e+03 1.04913e+04 4.29562e+01 4.72492e+00 -8.71092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75143e+04 -1.77745e+04 -1.16916e+05 3.09633e+04 -8.59532e+04 Temperature Pressure (bar) Constr. rmsd 3.18006e+02 2.11275e+01 1.92092e-04 DD step 3966999 load imb.: force 46.6% Step Time Lambda 3967000 79340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86768e+03 1.05035e+04 3.72222e+01 5.95219e+00 -8.77699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72536e+04 -1.76934e+04 -1.17303e+05 3.13899e+04 -8.59126e+04 Temperature Pressure (bar) Constr. rmsd 3.22388e+02 -5.70805e+01 1.97297e-04 DD step 3967999 load imb.: force 44.6% Step Time Lambda 3968000 79360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02153e+03 1.04135e+04 3.33590e+01 6.02634e+00 -8.70909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77021e+04 -1.79915e+04 -1.17310e+05 3.12525e+04 -8.60575e+04 Temperature Pressure (bar) Constr. rmsd 3.20976e+02 9.18480e+01 1.92986e-04 DD step 3968999 load imb.: force 43.5% Step Time Lambda 3969000 79380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97332e+03 1.02242e+04 4.40373e+01 6.92332e+00 -8.77495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78369e+04 -1.77353e+04 -1.18073e+05 3.12623e+04 -8.68110e+04 Temperature Pressure (bar) Constr. rmsd 3.21077e+02 -3.88803e+01 2.00680e-04 DD step 3969999 load imb.: force 44.8% Step Time Lambda 3970000 79400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17608e+03 1.03189e+04 4.99079e+01 4.68573e+00 -8.73253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74023e+04 -1.78869e+04 -1.17065e+05 3.14579e+04 -8.56071e+04 Temperature Pressure (bar) Constr. rmsd 3.23085e+02 3.22935e+01 2.01128e-04 DD step 3970999 load imb.: force 50.2% Step Time Lambda 3971000 79420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10443e+03 1.04357e+04 3.60900e+01 2.20543e+00 -8.74414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73208e+04 -1.79005e+04 -1.17084e+05 3.13375e+04 -8.57468e+04 Temperature Pressure (bar) Constr. rmsd 3.21849e+02 3.10175e+01 2.05927e-04 DD step 3971999 load imb.: force 43.4% Step Time Lambda 3972000 79440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12103e+03 1.03761e+04 2.28275e+01 3.17000e+00 -8.72767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72777e+04 -1.77427e+04 -1.16774e+05 3.12428e+04 -8.55312e+04 Temperature Pressure (bar) Constr. rmsd 3.20876e+02 -5.65389e+00 1.99997e-04 DD step 3972999 load imb.: force 46.7% Step Time Lambda 3973000 79460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27541e+03 1.05180e+04 1.69549e+01 7.52145e+00 -8.73348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76804e+04 -1.79885e+04 -1.17186e+05 3.08969e+04 -8.62890e+04 Temperature Pressure (bar) Constr. rmsd 3.17324e+02 9.78757e+00 1.88097e-04 DD step 3973999 load imb.: force 43.5% Step Time Lambda 3974000 79480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00747e+03 1.05080e+04 5.07622e+01 2.03944e+00 -8.69603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80170e+04 -1.78331e+04 -1.17242e+05 3.09933e+04 -8.62489e+04 Temperature Pressure (bar) Constr. rmsd 3.18314e+02 -8.91729e+00 1.96237e-04 DD step 3974999 load imb.: force 46.4% Step Time Lambda 3975000 79500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94652e+03 1.04645e+04 3.91749e+01 4.11289e+00 -8.68225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72861e+04 -1.79066e+04 -1.16561e+05 3.13437e+04 -8.52173e+04 Temperature Pressure (bar) Constr. rmsd 3.21912e+02 -4.80923e+01 2.19226e-04 DD step 3975999 load imb.: force 46.3% Step Time Lambda 3976000 79520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15030e+03 1.02602e+04 4.63166e+01 2.32368e+00 -8.77113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73025e+04 -1.78235e+04 -1.17378e+05 3.09806e+04 -8.63976e+04 Temperature Pressure (bar) Constr. rmsd 3.18183e+02 1.75759e+01 1.88324e-04 DD step 3976999 load imb.: force 46.4% Step Time Lambda 3977000 79540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11531e+03 1.01890e+04 5.24859e+01 6.26149e+00 -8.73448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76455e+04 -1.77982e+04 -1.17426e+05 3.13910e+04 -8.60345e+04 Temperature Pressure (bar) Constr. rmsd 3.22398e+02 4.56804e-01 1.98413e-04 DD step 3977999 load imb.: force 45.2% Step Time Lambda 3978000 79560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13916e+03 1.01406e+04 2.47895e+01 6.71743e+00 -8.77190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73784e+04 -1.76962e+04 -1.17482e+05 3.16344e+04 -8.58480e+04 Temperature Pressure (bar) Constr. rmsd 3.24898e+02 1.29297e+02 1.87022e-04 DD step 3978999 load imb.: force 42.5% Step Time Lambda 3979000 79580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26600e+03 1.01946e+04 2.83622e+01 7.58713e+00 -8.71710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74904e+04 -1.78938e+04 -1.17059e+05 3.13904e+04 -8.56684e+04 Temperature Pressure (bar) Constr. rmsd 3.22392e+02 2.33367e+01 1.87529e-04 DD step 3979999 load imb.: force 41.6% Step Time Lambda 3980000 79600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.50523e+03 1.02020e+04 2.92322e+01 4.17102e+00 -8.72227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75710e+04 -1.80874e+04 -1.17140e+05 3.16328e+04 -8.55076e+04 Temperature Pressure (bar) Constr. rmsd 3.24882e+02 1.10222e+01 2.11606e-04 DD step 3980999 load imb.: force 49.3% Step Time Lambda 3981000 79620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10771e+03 1.03367e+04 3.34927e+01 5.47292e+00 -8.73249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75468e+04 -1.78146e+04 -1.17203e+05 3.08038e+04 -8.63992e+04 Temperature Pressure (bar) Constr. rmsd 3.16368e+02 3.68319e+01 1.83034e-04 DD step 3981999 load imb.: force 47.0% Step Time Lambda 3982000 79640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81344e+03 1.03039e+04 3.82608e+01 1.89140e+01 -8.66837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78982e+04 -1.78114e+04 -1.17219e+05 3.20694e+04 -8.51494e+04 Temperature Pressure (bar) Constr. rmsd 3.29366e+02 7.57838e+01 1.92087e-04 DD step 3982999 load imb.: force 45.5% Step Time Lambda 3983000 79660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17952e+03 1.00996e+04 5.31785e+01 2.50337e+00 -8.79348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71292e+04 -1.78123e+04 -1.17542e+05 3.12358e+04 -8.63057e+04 Temperature Pressure (bar) Constr. rmsd 3.20804e+02 -6.77600e+00 1.79717e-04 DD step 3983999 load imb.: force 43.1% Step Time Lambda 3984000 79680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23143e+03 1.03591e+04 3.56071e+01 4.74955e+00 -8.73924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77487e+04 -1.77309e+04 -1.17241e+05 3.16824e+04 -8.55587e+04 Temperature Pressure (bar) Constr. rmsd 3.25392e+02 9.29351e+01 1.89105e-04 DD step 3984999 load imb.: force 48.2% Step Time Lambda 3985000 79700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97618e+03 1.03046e+04 4.55306e+01 5.74869e+00 -8.75802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74054e+04 -1.75919e+04 -1.17245e+05 3.11378e+04 -8.61077e+04 Temperature Pressure (bar) Constr. rmsd 3.19797e+02 -3.97007e+01 1.99436e-04 DD step 3985999 load imb.: force 46.3% Step Time Lambda 3986000 79720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09951e+03 1.03451e+04 2.34079e+01 8.07747e+00 -8.75386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71940e+04 -1.78790e+04 -1.17135e+05 3.14043e+04 -8.57312e+04 Temperature Pressure (bar) Constr. rmsd 3.22535e+02 -7.04841e+01 1.97502e-04 DD step 3986999 load imb.: force 43.5% Step Time Lambda 3987000 79740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14206e+03 1.02358e+04 4.54003e+01 5.29768e+00 -8.74920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72366e+04 -1.78127e+04 -1.17113e+05 3.18220e+04 -8.52908e+04 Temperature Pressure (bar) Constr. rmsd 3.26825e+02 -1.95955e+01 1.89254e-04 DD step 3987999 load imb.: force 44.1% Step Time Lambda 3988000 79760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08270e+03 1.03172e+04 2.02483e+01 6.09116e+00 -8.76572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73444e+04 -1.78350e+04 -1.17410e+05 3.11915e+04 -8.62188e+04 Temperature Pressure (bar) Constr. rmsd 3.20350e+02 -6.36004e+00 1.94565e-04 DD step 3988999 load imb.: force 49.2% Step Time Lambda 3989000 79780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13000e+03 1.04249e+04 2.24946e+01 4.38592e+00 -8.72856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74449e+04 -1.79278e+04 -1.17077e+05 3.12868e+04 -8.57897e+04 Temperature Pressure (bar) Constr. rmsd 3.21329e+02 -2.30345e+01 1.91638e-04 DD step 3989999 load imb.: force 43.1% Step Time Lambda 3990000 79800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23134e+03 1.01682e+04 3.27573e+01 3.10184e+00 -8.74672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77870e+04 -1.78439e+04 -1.17663e+05 3.13638e+04 -8.62988e+04 Temperature Pressure (bar) Constr. rmsd 3.22120e+02 -9.36412e+00 1.83861e-04 DD step 3990999 load imb.: force 45.7% Step Time Lambda 3991000 79820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87322e+03 1.03462e+04 5.00795e+01 3.45550e+00 -8.73541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72786e+04 -1.79547e+04 -1.17315e+05 3.17122e+04 -8.56023e+04 Temperature Pressure (bar) Constr. rmsd 3.25698e+02 2.33979e+01 1.89345e-04 DD step 3991999 load imb.: force 43.1% Step Time Lambda 3992000 79840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04266e+03 1.03057e+04 2.01864e+01 6.74900e+00 -8.69945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79000e+04 -1.78657e+04 -1.17385e+05 3.16124e+04 -8.57725e+04 Temperature Pressure (bar) Constr. rmsd 3.24673e+02 -1.11236e+01 1.93945e-04 DD step 3992999 load imb.: force 47.1% Step Time Lambda 3993000 79860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04429e+03 1.02983e+04 4.15395e+01 7.50126e+00 -8.69519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77075e+04 -1.77881e+04 -1.17056e+05 3.14708e+04 -8.55851e+04 Temperature Pressure (bar) Constr. rmsd 3.23219e+02 -1.44283e+01 2.01623e-04 DD step 3993999 load imb.: force 44.2% Step Time Lambda 3994000 79880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11384e+03 1.04471e+04 3.11621e+01 2.21672e+00 -8.68976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78127e+04 -1.79520e+04 -1.17068e+05 3.08236e+04 -8.62445e+04 Temperature Pressure (bar) Constr. rmsd 3.16571e+02 1.07094e+02 1.81112e-04 DD step 3994999 load imb.: force 45.9% Step Time Lambda 3995000 79900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92383e+03 1.03301e+04 3.90281e+01 3.99738e+00 -8.72662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72998e+04 -1.77178e+04 -1.16987e+05 3.12633e+04 -8.57236e+04 Temperature Pressure (bar) Constr. rmsd 3.21087e+02 -6.05115e+01 2.03969e-04 DD step 3995999 load imb.: force 46.2% Step Time Lambda 3996000 79920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17305e+03 1.03540e+04 4.93953e+01 2.15948e+00 -8.75297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72584e+04 -1.79454e+04 -1.17155e+05 3.12056e+04 -8.59495e+04 Temperature Pressure (bar) Constr. rmsd 3.20494e+02 -9.65774e+01 1.88688e-04 DD step 3996999 load imb.: force 44.8% Step Time Lambda 3997000 79940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04360e+03 1.02308e+04 2.40813e+01 3.70639e+00 -8.70811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68540e+04 -1.75940e+04 -1.16227e+05 3.10418e+04 -8.51851e+04 Temperature Pressure (bar) Constr. rmsd 3.18812e+02 -6.53707e+00 1.93450e-04 DD step 3997999 load imb.: force 43.6% Step Time Lambda 3998000 79960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99993e+03 1.02303e+04 3.20185e+01 3.68560e+00 -8.73809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76436e+04 -1.78037e+04 -1.17562e+05 3.18500e+04 -8.57124e+04 Temperature Pressure (bar) Constr. rmsd 3.27113e+02 -3.59810e+01 2.14081e-04 DD step 3998999 load imb.: force 48.8% Step Time Lambda 3999000 79980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96637e+03 1.03767e+04 4.29372e+01 3.72269e+00 -8.72980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76154e+04 -1.77684e+04 -1.17292e+05 3.08427e+04 -8.64494e+04 Temperature Pressure (bar) Constr. rmsd 3.16767e+02 1.04379e+02 1.84956e-04 DD step 3999999 load imb.: force 43.3% Step Time Lambda 4000000 80000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18629e+03 1.01669e+04 3.39378e+01 4.27110e+00 -8.76757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75316e+04 -1.78991e+04 -1.17715e+05 3.09189e+04 -8.67961e+04 Temperature Pressure (bar) Constr. rmsd 3.17550e+02 4.19760e+00 1.88470e-04 DD step 4000999 load imb.: force 43.9% Step Time Lambda 4001000 80020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37330e+03 1.02708e+04 1.89870e+01 3.00958e+00 -8.78112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77503e+04 -1.78077e+04 -1.17703e+05 3.10691e+04 -8.66341e+04 Temperature Pressure (bar) Constr. rmsd 3.19092e+02 7.67248e+01 1.97832e-04 DD step 4001999 load imb.: force 47.0% Step Time Lambda 4002000 80040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98629e+03 1.03605e+04 3.87973e+01 3.64609e+00 -8.76783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72892e+04 -1.77737e+04 -1.17352e+05 3.08493e+04 -8.65027e+04 Temperature Pressure (bar) Constr. rmsd 3.16835e+02 -6.81594e+01 1.96989e-04 DD step 4002999 load imb.: force 42.5% Step Time Lambda 4003000 80060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10400e+03 1.04635e+04 3.11153e+01 2.27215e+00 -8.74558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75563e+04 -1.79585e+04 -1.17370e+05 3.08059e+04 -8.65638e+04 Temperature Pressure (bar) Constr. rmsd 3.16389e+02 8.78297e-01 1.88825e-04 DD step 4003999 load imb.: force 43.8% Step Time Lambda 4004000 80080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93785e+03 1.02857e+04 2.42686e+01 6.07442e+00 -8.78539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76631e+04 -1.77883e+04 -1.18051e+05 3.09449e+04 -8.71064e+04 Temperature Pressure (bar) Constr. rmsd 3.17817e+02 -6.31035e+01 1.92182e-04 DD step 4004999 load imb.: force 47.0% Step Time Lambda 4005000 80100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25240e+03 1.03311e+04 3.96812e+01 3.19971e+00 -8.82916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76636e+04 -1.79053e+04 -1.18234e+05 3.12237e+04 -8.70105e+04 Temperature Pressure (bar) Constr. rmsd 3.20680e+02 1.28301e+01 1.80288e-04 DD step 4005999 load imb.: force 46.7% Step Time Lambda 4006000 80120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26877e+03 1.02312e+04 2.46877e+01 8.10565e+00 -8.74527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75785e+04 -1.79527e+04 -1.17451e+05 3.16103e+04 -8.58408e+04 Temperature Pressure (bar) Constr. rmsd 3.24650e+02 -5.28733e+01 1.96120e-04 DD step 4006999 load imb.: force 44.4% Step Time Lambda 4007000 80140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14514e+03 1.04013e+04 2.21742e+01 7.71825e+00 -8.81665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77691e+04 -1.78604e+04 -1.18220e+05 3.13274e+04 -8.68923e+04 Temperature Pressure (bar) Constr. rmsd 3.21745e+02 -4.72723e+01 2.01041e-04 DD step 4007999 load imb.: force 46.2% Step Time Lambda 4008000 80160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01893e+03 1.01702e+04 3.86554e+01 5.69166e+00 -8.74667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74756e+04 -1.77932e+04 -1.17502e+05 3.12913e+04 -8.62107e+04 Temperature Pressure (bar) Constr. rmsd 3.21374e+02 9.15373e+01 1.90341e-04 DD step 4008999 load imb.: force 51.8% Step Time Lambda 4009000 80180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05161e+03 1.02976e+04 3.79663e+01 2.02085e+00 -8.76062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72957e+04 -1.77995e+04 -1.17312e+05 3.10154e+04 -8.62969e+04 Temperature Pressure (bar) Constr. rmsd 3.18541e+02 1.18729e+01 1.87139e-04 DD step 4009999 load imb.: force 43.2% Step Time Lambda 4010000 80200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98206e+03 1.03866e+04 4.99568e+01 5.27365e+00 -8.73749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77184e+04 -1.78402e+04 -1.17510e+05 3.07448e+04 -8.67648e+04 Temperature Pressure (bar) Constr. rmsd 3.15762e+02 -2.40612e+01 1.79655e-04 DD step 4010999 load imb.: force 44.1% Step Time Lambda 4011000 80220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23999e+03 1.02510e+04 3.52769e+01 6.86792e+00 -8.76936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72096e+04 -1.76048e+04 -1.16975e+05 3.10588e+04 -8.59161e+04 Temperature Pressure (bar) Constr. rmsd 3.18986e+02 3.87364e+01 1.81384e-04 DD step 4011999 load imb.: force 44.3% Step Time Lambda 4012000 80240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26186e+03 1.01992e+04 2.85978e+01 2.37423e+00 -8.75129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75934e+04 -1.77922e+04 -1.17406e+05 3.15236e+04 -8.58828e+04 Temperature Pressure (bar) Constr. rmsd 3.23761e+02 9.61370e+01 2.06266e-04 DD step 4012999 load imb.: force 43.8% Step Time Lambda 4013000 80260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96880e+03 1.02025e+04 3.43177e+01 4.19529e+00 -8.79477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69262e+04 -1.76844e+04 -1.17349e+05 3.15533e+04 -8.57952e+04 Temperature Pressure (bar) Constr. rmsd 3.24066e+02 -6.74500e+01 1.96827e-04 DD step 4013999 load imb.: force 48.4% Step Time Lambda 4014000 80280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18264e+03 1.01771e+04 2.20574e+01 4.36170e+00 -8.73961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74388e+04 -1.79224e+04 -1.17371e+05 3.12460e+04 -8.61251e+04 Temperature Pressure (bar) Constr. rmsd 3.20909e+02 2.29768e+01 1.97412e-04 DD step 4014999 load imb.: force 45.6% Step Time Lambda 4015000 80300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12111e+03 1.02793e+04 4.61157e+01 2.99795e+00 -8.74510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76746e+04 -1.79360e+04 -1.17612e+05 3.11091e+04 -8.65030e+04 Temperature Pressure (bar) Constr. rmsd 3.19503e+02 2.30132e+01 1.88872e-04 DD step 4015999 load imb.: force 46.2% Step Time Lambda 4016000 80320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99956e+03 1.04848e+04 4.59316e+01 6.23488e+00 -8.74862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69626e+04 -1.76361e+04 -1.16548e+05 3.16479e+04 -8.49005e+04 Temperature Pressure (bar) Constr. rmsd 3.25037e+02 -1.27437e+02 2.18301e-04 DD step 4016999 load imb.: force 44.9% Step Time Lambda 4017000 80340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16120e+03 1.03010e+04 4.61079e+01 8.76827e-01 -8.80233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73488e+04 -1.76312e+04 -1.17494e+05 3.07737e+04 -8.67204e+04 Temperature Pressure (bar) Constr. rmsd 3.16059e+02 1.18757e+02 1.91565e-04 DD step 4017999 load imb.: force 45.7% Step Time Lambda 4018000 80360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11386e+03 1.02514e+04 3.76714e+01 3.24700e+00 -8.72030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70803e+04 -1.78457e+04 -1.16723e+05 3.13426e+04 -8.53802e+04 Temperature Pressure (bar) Constr. rmsd 3.21901e+02 2.47055e+01 1.90787e-04 DD step 4018999 load imb.: force 42.6% Step Time Lambda 4019000 80380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20786e+03 1.04023e+04 3.48526e+01 7.98349e+00 -8.78939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72963e+04 -1.80074e+04 -1.17545e+05 3.10625e+04 -8.64820e+04 Temperature Pressure (bar) Constr. rmsd 3.19025e+02 -3.11391e+01 1.78997e-04 DD step 4019999 load imb.: force 43.6% Step Time Lambda 4020000 80400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29707e+03 1.01892e+04 2.69134e+01 4.12168e+00 -8.74610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74316e+04 -1.78733e+04 -1.17249e+05 3.06283e+04 -8.66203e+04 Temperature Pressure (bar) Constr. rmsd 3.14565e+02 7.16934e+01 2.00443e-04 DD step 4020999 load imb.: force 48.8% Step Time Lambda 4021000 80420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20868e+03 1.02671e+04 2.87690e+01 4.60503e+00 -8.74804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70771e+04 -1.75586e+04 -1.16607e+05 3.14087e+04 -8.51983e+04 Temperature Pressure (bar) Constr. rmsd 3.22580e+02 -1.68108e+01 1.92232e-04 DD step 4021999 load imb.: force 44.2% Step Time Lambda 4022000 80440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27981e+03 1.01348e+04 4.91710e+01 7.04653e+00 -8.73368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75589e+04 -1.77368e+04 -1.17162e+05 3.11533e+04 -8.60083e+04 Temperature Pressure (bar) Constr. rmsd 3.19957e+02 3.23751e+00 1.96409e-04 DD step 4022999 load imb.: force 45.3% Step Time Lambda 4023000 80460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13139e+03 1.01506e+04 3.08346e+01 3.31895e+00 -8.69663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71810e+04 -1.75514e+04 -1.16383e+05 3.17517e+04 -8.46308e+04 Temperature Pressure (bar) Constr. rmsd 3.26103e+02 6.70878e+01 2.06178e-04 DD step 4023999 load imb.: force 46.6% Step Time Lambda 4024000 80480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01089e+03 1.03104e+04 6.21102e+01 2.80478e+00 -8.74637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75404e+04 -1.78487e+04 -1.17467e+05 3.13356e+04 -8.61310e+04 Temperature Pressure (bar) Constr. rmsd 3.21830e+02 3.58752e+01 1.95908e-04 DD step 4024999 load imb.: force 46.0% Step Time Lambda 4025000 80500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18179e+03 1.03071e+04 3.43130e+01 6.16200e+00 -8.75346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74610e+04 -1.77800e+04 -1.17246e+05 3.15217e+04 -8.57245e+04 Temperature Pressure (bar) Constr. rmsd 3.23741e+02 -3.43518e+00 1.94404e-04 DD step 4025999 load imb.: force 43.7% Step Time Lambda 4026000 80520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17255e+03 1.04221e+04 4.18924e+01 5.25780e+00 -8.79671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74790e+04 -1.77501e+04 -1.17554e+05 3.16436e+04 -8.59107e+04 Temperature Pressure (bar) Constr. rmsd 3.24993e+02 9.48328e+00 2.02010e-04 DD step 4026999 load imb.: force 44.9% Step Time Lambda 4027000 80540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27203e+03 1.05174e+04 5.55063e+01 9.22900e+00 -8.70964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79429e+04 -1.78670e+04 -1.17052e+05 3.13503e+04 -8.57019e+04 Temperature Pressure (bar) Constr. rmsd 3.21981e+02 2.70082e+01 2.02618e-04 DD step 4027999 load imb.: force 44.1% Step Time Lambda 4028000 80560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08762e+03 1.02652e+04 3.98393e+01 1.59524e+00 -8.76930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74469e+04 -1.77525e+04 -1.17498e+05 3.11068e+04 -8.63913e+04 Temperature Pressure (bar) Constr. rmsd 3.19480e+02 4.33806e+01 2.09075e-04 DD step 4028999 load imb.: force 43.1% Step Time Lambda 4029000 80580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01536e+03 1.02881e+04 5.20484e+01 1.81796e+00 -8.70867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76187e+04 -1.78615e+04 -1.17210e+05 3.15563e+04 -8.56534e+04 Temperature Pressure (bar) Constr. rmsd 3.24097e+02 2.19986e+01 2.08849e-04 DD step 4029999 load imb.: force 44.2% Step Time Lambda 4030000 80600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09460e+03 1.02762e+04 2.58402e+01 1.22028e+00 -8.74426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78069e+04 -1.78157e+04 -1.17667e+05 3.12194e+04 -8.64479e+04 Temperature Pressure (bar) Constr. rmsd 3.20636e+02 4.31164e+01 2.03710e-04 DD step 4030999 load imb.: force 40.0% Step Time Lambda 4031000 80620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10638e+03 1.03363e+04 3.97893e+01 4.78299e+00 -8.70600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73050e+04 -1.77843e+04 -1.16662e+05 3.14702e+04 -8.51918e+04 Temperature Pressure (bar) Constr. rmsd 3.23212e+02 -7.68674e+01 1.98506e-04 DD step 4031999 load imb.: force 44.2% Step Time Lambda 4032000 80640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11449e+03 1.02029e+04 5.42985e+01 7.45119e+00 -8.75628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72855e+04 -1.76719e+04 -1.17141e+05 3.08390e+04 -8.63020e+04 Temperature Pressure (bar) Constr. rmsd 3.16730e+02 9.73518e+01 1.80144e-04 DD step 4032999 load imb.: force 46.0% Step Time Lambda 4033000 80660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20323e+03 1.02522e+04 4.92312e+01 1.88030e+00 -8.78098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79739e+04 -1.78549e+04 -1.18132e+05 3.11119e+04 -8.70202e+04 Temperature Pressure (bar) Constr. rmsd 3.19532e+02 4.32073e+00 1.94923e-04 DD step 4033999 load imb.: force 42.8% Step Time Lambda 4034000 80680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33372e+03 1.03898e+04 6.85377e+01 4.05007e+00 -8.76361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74832e+04 -1.78991e+04 -1.17222e+05 3.13766e+04 -8.58458e+04 Temperature Pressure (bar) Constr. rmsd 3.22250e+02 -2.55388e+00 2.01086e-04 DD step 4034999 load imb.: force 45.9% Step Time Lambda 4035000 80700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05320e+03 1.01648e+04 2.69039e+01 8.77099e+00 -8.72020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72025e+04 -1.77117e+04 -1.16863e+05 3.11442e+04 -8.57183e+04 Temperature Pressure (bar) Constr. rmsd 3.19864e+02 -9.84161e+00 1.92637e-04 DD step 4035999 load imb.: force 44.7% Step Time Lambda 4036000 80720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94920e+03 1.06672e+04 4.66444e+01 4.59078e+00 -8.74798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82196e+04 -1.79642e+04 -1.17996e+05 3.16382e+04 -8.63577e+04 Temperature Pressure (bar) Constr. rmsd 3.24938e+02 -1.72856e-01 2.07082e-04 DD step 4036999 load imb.: force 44.9% Step Time Lambda 4037000 80740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26228e+03 1.04770e+04 5.10593e+01 2.99971e+00 -8.73500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77067e+04 -1.78119e+04 -1.17075e+05 3.12708e+04 -8.58044e+04 Temperature Pressure (bar) Constr. rmsd 3.21164e+02 3.49485e+01 1.94020e-04 DD step 4037999 load imb.: force 49.6% Step Time Lambda 4038000 80760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23371e+03 1.03144e+04 3.85407e+01 3.28273e+00 -8.74940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78580e+04 -1.78509e+04 -1.17613e+05 3.09032e+04 -8.67098e+04 Temperature Pressure (bar) Constr. rmsd 3.17388e+02 4.47354e+00 1.87742e-04 DD step 4038999 load imb.: force 43.7% Step Time Lambda 4039000 80780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12771e+03 1.02653e+04 4.72591e+01 7.84250e+00 -8.70460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75584e+04 -1.78608e+04 -1.17017e+05 3.11505e+04 -8.58666e+04 Temperature Pressure (bar) Constr. rmsd 3.19928e+02 -4.38038e+01 1.86425e-04 DD step 4039999 load imb.: force 47.6% Step Time Lambda 4040000 80800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42571e+03 1.02980e+04 4.49902e+01 9.28886e-01 -8.76569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73461e+04 -1.79469e+04 -1.17180e+05 3.17960e+04 -8.53844e+04 Temperature Pressure (bar) Constr. rmsd 3.26558e+02 9.58756e+00 1.99793e-04 DD step 4040999 load imb.: force 47.1% Step Time Lambda 4041000 80820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97831e+03 1.01156e+04 4.31667e+01 5.60056e+00 -8.70638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73971e+04 -1.77675e+04 -1.17086e+05 3.11859e+04 -8.58999e+04 Temperature Pressure (bar) Constr. rmsd 3.20292e+02 5.73026e+01 1.87830e-04 DD step 4041999 load imb.: force 50.0% Step Time Lambda 4042000 80840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23251e+03 1.01624e+04 4.58355e+01 9.63075e+00 -8.68980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75934e+04 -1.76990e+04 -1.16740e+05 3.14479e+04 -8.52922e+04 Temperature Pressure (bar) Constr. rmsd 3.22983e+02 6.67645e+01 2.12408e-04 DD step 4042999 load imb.: force 44.3% Step Time Lambda 4043000 80860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06166e+03 1.02891e+04 3.46393e+01 2.49644e+00 -8.69804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73026e+04 -1.79294e+04 -1.16824e+05 3.05988e+04 -8.62256e+04 Temperature Pressure (bar) Constr. rmsd 3.14262e+02 3.03778e+01 1.82696e-04 DD step 4043999 load imb.: force 43.1% Step Time Lambda 4044000 80880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94316e+03 1.03854e+04 3.85791e+01 5.86379e+00 -8.69644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79548e+04 -1.78318e+04 -1.17378e+05 3.09586e+04 -8.64194e+04 Temperature Pressure (bar) Constr. rmsd 3.17957e+02 -1.37896e+01 1.90858e-04 DD step 4044999 load imb.: force 42.7% Step Time Lambda 4045000 80900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20690e+03 1.03511e+04 3.01446e+01 2.06779e+00 -8.74661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76056e+04 -1.80153e+04 -1.17497e+05 3.11689e+04 -8.63278e+04 Temperature Pressure (bar) Constr. rmsd 3.20118e+02 6.07324e+01 1.88788e-04 DD step 4045999 load imb.: force 42.7% Step Time Lambda 4046000 80920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98278e+03 1.03465e+04 6.13397e+01 5.80154e+00 -8.76509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79976e+04 -1.81023e+04 -1.18354e+05 3.11542e+04 -8.72002e+04 Temperature Pressure (bar) Constr. rmsd 3.19967e+02 -4.09515e+01 1.84530e-04 DD step 4046999 load imb.: force 45.9% Step Time Lambda 4047000 80940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15648e+03 1.01786e+04 5.16674e+01 3.39034e+00 -8.76459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75770e+04 -1.76247e+04 -1.17458e+05 3.17332e+04 -8.57243e+04 Temperature Pressure (bar) Constr. rmsd 3.25913e+02 1.19257e+02 1.99557e-04 DD step 4047999 load imb.: force 45.6% Step Time Lambda 4048000 80960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02043e+03 1.04934e+04 5.24795e+01 7.94228e+00 -8.75873e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76795e+04 -1.79420e+04 -1.17635e+05 3.12531e+04 -8.63814e+04 Temperature Pressure (bar) Constr. rmsd 3.20982e+02 3.83321e+01 2.05507e-04 DD step 4048999 load imb.: force 43.6% Step Time Lambda 4049000 80980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21156e+03 1.03440e+04 5.38828e+01 5.62633e+00 -8.69802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76093e+04 -1.79053e+04 -1.16880e+05 3.12398e+04 -8.56399e+04 Temperature Pressure (bar) Constr. rmsd 3.20846e+02 2.78467e+01 2.04281e-04 DD step 4049999 load imb.: force 42.0% Step Time Lambda 4050000 81000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23682e+03 1.03512e+04 4.13024e+01 4.75779e+00 -8.77162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71292e+04 -1.76154e+04 -1.16827e+05 3.10112e+04 -8.58156e+04 Temperature Pressure (bar) Constr. rmsd 3.18497e+02 1.73054e+01 1.89212e-04 DD step 4050999 load imb.: force 48.7% Step Time Lambda 4051000 81020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19850e+03 1.03934e+04 3.80341e+01 1.06627e+01 -8.82838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75125e+04 -1.79082e+04 -1.18064e+05 3.09362e+04 -8.71277e+04 Temperature Pressure (bar) Constr. rmsd 3.17727e+02 5.59101e+00 1.98014e-04 DD step 4051999 load imb.: force 43.6% Step Time Lambda 4052000 81040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90683e+03 1.04045e+04 3.91925e+01 5.20253e+00 -8.72982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72790e+04 -1.77866e+04 -1.17008e+05 3.13234e+04 -8.56847e+04 Temperature Pressure (bar) Constr. rmsd 3.21704e+02 -7.35096e+01 1.99568e-04 DD step 4052999 load imb.: force 46.9% Step Time Lambda 4053000 81060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10677e+03 1.02839e+04 3.14931e+01 6.31018e+00 -8.73271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74731e+04 -1.78079e+04 -1.17180e+05 3.09035e+04 -8.62761e+04 Temperature Pressure (bar) Constr. rmsd 3.17392e+02 3.13399e+01 1.88884e-04 DD step 4053999 load imb.: force 44.0% Step Time Lambda 4054000 81080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14356e+03 1.00913e+04 4.42670e+01 5.17439e+00 -8.75042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71623e+04 -1.76968e+04 -1.17079e+05 3.05528e+04 -8.65262e+04 Temperature Pressure (bar) Constr. rmsd 3.13790e+02 2.46439e+01 1.90330e-04 DD step 4054999 load imb.: force 44.2% Step Time Lambda 4055000 81100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08702e+03 1.03538e+04 4.12523e+01 5.67733e+00 -8.72426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77023e+04 -1.77881e+04 -1.17245e+05 3.10014e+04 -8.62440e+04 Temperature Pressure (bar) Constr. rmsd 3.18397e+02 1.05390e+01 2.00000e-04 DD step 4055999 load imb.: force 46.6% Step Time Lambda 4056000 81120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06331e+03 1.03834e+04 3.36156e+01 7.04639e+00 -8.76882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77567e+04 -1.77952e+04 -1.17753e+05 3.17577e+04 -8.59950e+04 Temperature Pressure (bar) Constr. rmsd 3.26164e+02 1.62147e+01 1.95052e-04 DD step 4056999 load imb.: force 42.4% Step Time Lambda 4057000 81140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08058e+03 1.03119e+04 6.40132e+01 7.38402e+00 -8.70040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71674e+04 -1.76901e+04 -1.16398e+05 3.17315e+04 -8.46662e+04 Temperature Pressure (bar) Constr. rmsd 3.25895e+02 -4.46485e+01 1.99139e-04 DD step 4057999 load imb.: force 45.7% Step Time Lambda 4058000 81160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.72729e+03 1.02882e+04 2.49719e+01 9.81974e+00 -8.76580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76286e+04 -1.76900e+04 -1.17926e+05 3.07897e+04 -8.71366e+04 Temperature Pressure (bar) Constr. rmsd 3.16223e+02 6.09365e+01 1.90781e-04 DD step 4058999 load imb.: force 48.0% Step Time Lambda 4059000 81180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27123e+03 1.03402e+04 3.49538e+01 4.31165e+00 -8.74069e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72791e+04 -1.80130e+04 -1.17048e+05 3.11939e+04 -8.58543e+04 Temperature Pressure (bar) Constr. rmsd 3.20375e+02 -9.06673e+01 1.93567e-04 DD step 4059999 load imb.: force 43.1% Step Time Lambda 4060000 81200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94049e+03 1.00076e+04 3.29218e+01 2.92583e+00 -8.78929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72458e+04 -1.76603e+04 -1.17815e+05 3.10926e+04 -8.67223e+04 Temperature Pressure (bar) Constr. rmsd 3.19334e+02 3.17244e+01 1.98438e-04 DD step 4060999 load imb.: force 45.3% Step Time Lambda 4061000 81220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10696e+03 1.02030e+04 4.43004e+01 3.65779e+00 -8.80508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68684e+04 -1.77420e+04 -1.17303e+05 3.10664e+04 -8.62368e+04 Temperature Pressure (bar) Constr. rmsd 3.19065e+02 4.01915e+00 1.98502e-04 DD step 4061999 load imb.: force 47.3% Step Time Lambda 4062000 81240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08591e+03 1.02646e+04 6.78878e+01 4.72677e+00 -8.69597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77688e+04 -1.78529e+04 -1.17158e+05 3.11975e+04 -8.59608e+04 Temperature Pressure (bar) Constr. rmsd 3.20412e+02 3.98444e+01 1.98982e-04 DD step 4062999 load imb.: force 45.9% Step Time Lambda 4063000 81260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96490e+03 1.02105e+04 5.68466e+01 5.27501e+00 -8.74090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72979e+04 -1.77378e+04 -1.17207e+05 3.14268e+04 -8.57804e+04 Temperature Pressure (bar) Constr. rmsd 3.22766e+02 3.82064e+01 2.03020e-04 DD step 4063999 load imb.: force 50.4% Step Time Lambda 4064000 81280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20001e+03 1.02006e+04 2.31911e+01 5.12554e+00 -8.68664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77363e+04 -1.78855e+04 -1.17059e+05 3.16112e+04 -8.54480e+04 Temperature Pressure (bar) Constr. rmsd 3.24660e+02 8.50517e+01 1.90313e-04 DD step 4064999 load imb.: force 45.6% Step Time Lambda 4065000 81300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23945e+03 1.03012e+04 3.30536e+01 2.65463e+00 -8.76336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76443e+04 -1.78027e+04 -1.17504e+05 3.12989e+04 -8.62053e+04 Temperature Pressure (bar) Constr. rmsd 3.21453e+02 6.58614e+01 1.87171e-04 DD step 4065999 load imb.: force 42.7% Step Time Lambda 4066000 81320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36279e+03 1.03410e+04 3.49498e+01 4.28127e+00 -8.73520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78584e+04 -1.80646e+04 -1.17532e+05 3.11598e+04 -8.63723e+04 Temperature Pressure (bar) Constr. rmsd 3.20024e+02 2.59818e+00 1.96184e-04 DD step 4066999 load imb.: force 42.4% Step Time Lambda 4067000 81340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30700e+03 1.06550e+04 5.48804e+01 2.30390e+00 -8.72990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81518e+04 -1.78944e+04 -1.17326e+05 3.11289e+04 -8.61971e+04 Temperature Pressure (bar) Constr. rmsd 3.19706e+02 5.88734e+01 1.93077e-04 DD step 4067999 load imb.: force 43.5% Step Time Lambda 4068000 81360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33214e+03 1.03320e+04 3.12584e+01 8.10000e+00 -8.73761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73965e+04 -1.78911e+04 -1.16960e+05 3.09591e+04 -8.60012e+04 Temperature Pressure (bar) Constr. rmsd 3.17963e+02 5.26342e+01 2.04405e-04 DD step 4068999 load imb.: force 44.6% Step Time Lambda 4069000 81380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34397e+03 1.03759e+04 3.69242e+01 5.30086e-01 -8.75250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76000e+04 -1.79551e+04 -1.17323e+05 3.09109e+04 -8.64118e+04 Temperature Pressure (bar) Constr. rmsd 3.17468e+02 3.01293e+01 1.99709e-04 DD step 4069999 load imb.: force 45.3% Step Time Lambda 4070000 81400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98361e+03 1.03538e+04 4.66235e+01 1.19914e+00 -8.72022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76695e+04 -1.79807e+04 -1.17467e+05 3.13176e+04 -8.61496e+04 Temperature Pressure (bar) Constr. rmsd 3.21644e+02 -5.65451e+01 1.86455e-04 DD step 4070999 load imb.: force 43.6% Step Time Lambda 4071000 81420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79188e+03 1.05519e+04 3.97809e+01 1.07778e+01 -8.74984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74511e+04 -1.78020e+04 -1.17357e+05 3.12133e+04 -8.61438e+04 Temperature Pressure (bar) Constr. rmsd 3.20574e+02 -9.10140e+01 1.89144e-04 DD step 4071999 load imb.: force 43.8% Step Time Lambda 4072000 81440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15122e+03 1.04791e+04 4.81427e+01 1.74018e+00 -8.75628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75885e+04 -1.79612e+04 -1.17432e+05 3.11571e+04 -8.62752e+04 Temperature Pressure (bar) Constr. rmsd 3.19997e+02 -1.29619e+00 1.90568e-04 DD step 4072999 load imb.: force 51.2% Step Time Lambda 4073000 81460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90669e+03 1.02504e+04 5.45548e+01 1.41028e+00 -8.77348e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70034e+04 -1.75266e+04 -1.17052e+05 3.13060e+04 -8.57458e+04 Temperature Pressure (bar) Constr. rmsd 3.21525e+02 -1.02126e+02 1.90648e-04 DD step 4073999 load imb.: force 53.8% Step Time Lambda 4074000 81480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96448e+03 1.04187e+04 4.67226e+01 1.38380e+01 -8.81221e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71666e+04 -1.78145e+04 -1.17659e+05 3.17732e+04 -8.58862e+04 Temperature Pressure (bar) Constr. rmsd 3.26324e+02 -4.53526e+01 1.96814e-04 DD step 4074999 load imb.: force 44.6% Step Time Lambda 4075000 81500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25772e+03 1.04136e+04 4.63362e+01 6.64604e+00 -8.70215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77068e+04 -1.79229e+04 -1.16927e+05 3.06974e+04 -8.62295e+04 Temperature Pressure (bar) Constr. rmsd 3.15275e+02 6.00060e+01 1.92062e-04 DD step 4075999 load imb.: force 48.6% Step Time Lambda 4076000 81520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33325e+03 1.05030e+04 4.43444e+01 5.35098e+00 -8.76808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75146e+04 -1.80190e+04 -1.17328e+05 3.09490e+04 -8.63795e+04 Temperature Pressure (bar) Constr. rmsd 3.17858e+02 -4.29349e+01 1.82597e-04 DD step 4076999 load imb.: force 45.8% Step Time Lambda 4077000 81540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22010e+03 1.01795e+04 4.61171e+01 6.42552e+00 -8.76339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76518e+04 -1.78664e+04 -1.17700e+05 3.20089e+04 -8.56911e+04 Temperature Pressure (bar) Constr. rmsd 3.28745e+02 -2.73385e+01 2.15789e-04 DD step 4077999 load imb.: force 52.0% Step Time Lambda 4078000 81560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95959e+03 1.03927e+04 4.58660e+01 5.08031e-01 -8.76328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78427e+04 -1.78183e+04 -1.17895e+05 3.12074e+04 -8.66876e+04 Temperature Pressure (bar) Constr. rmsd 3.20513e+02 6.93084e+01 1.97201e-04 DD step 4078999 load imb.: force 47.9% Step Time Lambda 4079000 81580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09825e+03 1.02436e+04 3.73430e+01 2.46891e+00 -8.73036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77017e+04 -1.78361e+04 -1.17460e+05 3.11848e+04 -8.62748e+04 Temperature Pressure (bar) Constr. rmsd 3.20281e+02 -3.77289e+01 1.99550e-04 DD step 4079999 load imb.: force 46.7% Step Time Lambda 4080000 81600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30557e+03 1.01309e+04 3.68271e+01 4.50172e+00 -8.70199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73246e+04 -1.77300e+04 -1.16597e+05 3.12804e+04 -8.53163e+04 Temperature Pressure (bar) Constr. rmsd 3.21263e+02 -1.97251e+01 2.02467e-04 DD step 4080999 load imb.: force 43.5% Step Time Lambda 4081000 81620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17557e+03 1.03242e+04 5.78542e+01 1.39661e+00 -8.76331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78600e+04 -1.78084e+04 -1.17742e+05 3.15890e+04 -8.61535e+04 Temperature Pressure (bar) Constr. rmsd 3.24432e+02 4.30670e+01 1.99969e-04 DD step 4081999 load imb.: force 43.6% Step Time Lambda 4082000 81640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06565e+03 1.02181e+04 3.27489e+01 1.51184e+00 -8.73285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77917e+04 -1.77298e+04 -1.17532e+05 3.12584e+04 -8.62736e+04 Temperature Pressure (bar) Constr. rmsd 3.21036e+02 1.09430e+02 1.99802e-04 DD step 4082999 load imb.: force 48.8% Step Time Lambda 4083000 81660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13174e+03 1.02262e+04 2.27105e+01 1.07569e+01 -8.77472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77014e+04 -1.76990e+04 -1.17756e+05 3.14224e+04 -8.63338e+04 Temperature Pressure (bar) Constr. rmsd 3.22721e+02 1.54479e+01 2.04110e-04 DD step 4083999 load imb.: force 50.4% Step Time Lambda 4084000 81680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22571e+03 1.02632e+04 3.66312e+01 5.32111e+00 -8.78712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74800e+04 -1.78214e+04 -1.17642e+05 3.11801e+04 -8.64617e+04 Temperature Pressure (bar) Constr. rmsd 3.20233e+02 -1.55302e+01 1.96761e-04 DD step 4084999 load imb.: force 44.1% Step Time Lambda 4085000 81700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.77753e+03 1.03269e+04 5.00070e+01 7.09145e+00 -8.71388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79030e+04 -1.78001e+04 -1.17680e+05 3.09214e+04 -8.67590e+04 Temperature Pressure (bar) Constr. rmsd 3.17576e+02 2.70072e+01 1.86952e-04 DD step 4085999 load imb.: force 46.0% Step Time Lambda 4086000 81720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90812e+03 1.02623e+04 3.36993e+01 3.73437e+00 -8.71243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73049e+04 -1.77361e+04 -1.16957e+05 3.10180e+04 -8.59394e+04 Temperature Pressure (bar) Constr. rmsd 3.18567e+02 -1.24401e+02 1.89760e-04 DD step 4086999 load imb.: force 49.5% Step Time Lambda 4087000 81740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21969e+03 1.01535e+04 4.01844e+01 1.08562e+01 -8.76316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71049e+04 -1.76676e+04 -1.16980e+05 3.15363e+04 -8.54436e+04 Temperature Pressure (bar) Constr. rmsd 3.23890e+02 5.50129e+00 2.03735e-04 DD step 4087999 load imb.: force 42.1% Step Time Lambda 4088000 81760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01153e+03 1.01637e+04 2.58009e+01 3.13956e+00 -8.70587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75502e+04 -1.77989e+04 -1.17204e+05 3.15618e+04 -8.56417e+04 Temperature Pressure (bar) Constr. rmsd 3.24153e+02 -2.52685e+01 2.00315e-04 DD step 4088999 load imb.: force 47.7% Step Time Lambda 4089000 81780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17291e+03 1.02696e+04 3.70624e+01 4.52711e+00 -8.72280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70360e+04 -1.77748e+04 -1.16555e+05 3.10685e+04 -8.54863e+04 Temperature Pressure (bar) Constr. rmsd 3.19086e+02 -5.55256e+01 2.10122e-04 DD step 4089999 load imb.: force 43.7% Step Time Lambda 4090000 81800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86295e+03 1.04198e+04 2.98018e+01 2.82189e+00 -8.80086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73457e+04 -1.79348e+04 -1.17974e+05 3.11467e+04 -8.68270e+04 Temperature Pressure (bar) Constr. rmsd 3.19890e+02 -1.62350e+01 1.99398e-04 DD step 4090999 load imb.: force 44.4% Step Time Lambda 4091000 81820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25989e+03 1.03300e+04 5.30240e+01 1.07914e+01 -8.72242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74667e+04 -1.77148e+04 -1.16752e+05 3.12228e+04 -8.55292e+04 Temperature Pressure (bar) Constr. rmsd 3.20671e+02 -8.36385e+01 2.01216e-04 DD step 4091999 load imb.: force 41.2% Step Time Lambda 4092000 81840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95822e+03 1.02821e+04 3.49059e+01 1.31407e+00 -8.67997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76419e+04 -1.77229e+04 -1.16888e+05 3.06611e+04 -8.62269e+04 Temperature Pressure (bar) Constr. rmsd 3.14902e+02 1.47855e+02 1.85206e-04 DD step 4092999 load imb.: force 49.4% Step Time Lambda 4093000 81860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96346e+03 1.01501e+04 3.46180e+01 4.91094e+00 -8.64706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70516e+04 -1.76726e+04 -1.16042e+05 3.10000e+04 -8.50418e+04 Temperature Pressure (bar) Constr. rmsd 3.18382e+02 2.18266e+01 1.87405e-04 DD step 4093999 load imb.: force 45.9% Step Time Lambda 4094000 81880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12531e+03 1.03549e+04 2.93904e+01 3.95940e+00 -8.72315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71879e+04 -1.77502e+04 -1.16656e+05 3.14786e+04 -8.51774e+04 Temperature Pressure (bar) Constr. rmsd 3.23298e+02 -4.49080e+01 1.95588e-04 DD step 4094999 load imb.: force 48.1% Step Time Lambda 4095000 81900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17054e+03 1.02787e+04 2.97532e+01 8.67015e+00 -8.72280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71021e+04 -1.78061e+04 -1.16648e+05 3.11726e+04 -8.54759e+04 Temperature Pressure (bar) Constr. rmsd 3.20155e+02 -1.22710e+01 1.96891e-04 DD step 4095999 load imb.: force 46.8% Step Time Lambda 4096000 81920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21839e+03 1.01335e+04 3.27821e+01 5.03299e+00 -8.69354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76576e+04 -1.79794e+04 -1.17183e+05 3.11836e+04 -8.59992e+04 Temperature Pressure (bar) Constr. rmsd 3.20269e+02 8.21555e+01 1.82372e-04 DD step 4096999 load imb.: force 46.5% Step Time Lambda 4097000 81940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90451e+03 1.04440e+04 2.81009e+01 7.78785e+00 -8.73857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72559e+04 -1.76519e+04 -1.16909e+05 3.08953e+04 -8.60139e+04 Temperature Pressure (bar) Constr. rmsd 3.17307e+02 -2.36912e+01 1.93314e-04 DD step 4097999 load imb.: force 41.9% Step Time Lambda 4098000 81960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97203e+03 1.04712e+04 3.48891e+01 4.45874e+00 -8.65265e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76548e+04 -1.78974e+04 -1.16596e+05 3.09747e+04 -8.56213e+04 Temperature Pressure (bar) Constr. rmsd 3.18123e+02 -5.64579e+01 1.97624e-04 DD step 4098999 load imb.: force 48.5% Step Time Lambda 4099000 81980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28148e+03 1.02993e+04 3.47497e+01 2.94748e+00 -8.74410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73410e+04 -1.80230e+04 -1.17186e+05 3.12478e+04 -8.59386e+04 Temperature Pressure (bar) Constr. rmsd 3.20928e+02 -6.54186e+01 1.94852e-04 DD step 4099999 load imb.: force 44.9% Step Time Lambda 4100000 82000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93738e+03 1.04310e+04 3.76366e+01 5.37958e+00 -8.76596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78711e+04 -1.77081e+04 -1.17827e+05 3.14643e+04 -8.63631e+04 Temperature Pressure (bar) Constr. rmsd 3.23151e+02 -4.19659e+01 1.97638e-04 DD step 4100999 load imb.: force 45.2% Step Time Lambda 4101000 82020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96815e+03 1.02891e+04 3.64725e+01 2.13303e+00 -8.79572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72655e+04 -1.77287e+04 -1.17656e+05 3.12228e+04 -8.64329e+04 Temperature Pressure (bar) Constr. rmsd 3.20671e+02 -1.15967e+02 1.94893e-04 DD step 4101999 load imb.: force 45.7% Step Time Lambda 4102000 82040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38017e+03 1.01729e+04 3.01484e+01 4.87711e+00 -8.78026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75352e+04 -1.77917e+04 -1.17541e+05 3.09529e+04 -8.65886e+04 Temperature Pressure (bar) Constr. rmsd 3.17899e+02 5.01872e+00 1.80463e-04 DD step 4102999 load imb.: force 44.7% Step Time Lambda 4103000 82060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30185e+03 1.03888e+04 3.62677e+01 1.19545e+01 -8.78143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74824e+04 -1.79318e+04 -1.17490e+05 3.10837e+04 -8.64060e+04 Temperature Pressure (bar) Constr. rmsd 3.19242e+02 4.79440e+01 1.91150e-04 DD step 4103999 load imb.: force 46.8% Step Time Lambda 4104000 82080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14957e+03 1.02328e+04 5.13173e+01 2.34476e+00 -8.78045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69199e+04 -1.76923e+04 -1.16981e+05 3.16855e+04 -8.52952e+04 Temperature Pressure (bar) Constr. rmsd 3.25423e+02 -4.91150e+01 1.93756e-04 DD step 4104999 load imb.: force 43.3% Step Time Lambda 4105000 82100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18176e+03 1.02993e+04 2.96593e+01 5.57978e+00 -8.76875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73201e+04 -1.79377e+04 -1.17429e+05 3.12663e+04 -8.61626e+04 Temperature Pressure (bar) Constr. rmsd 3.21118e+02 1.02731e+02 2.08336e-04 DD step 4105999 load imb.: force 43.4% Step Time Lambda 4106000 82120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05020e+03 1.03711e+04 3.48364e+01 2.77092e+00 -8.70919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77632e+04 -1.78221e+04 -1.17218e+05 3.12565e+04 -8.59618e+04 Temperature Pressure (bar) Constr. rmsd 3.21017e+02 -1.81433e+01 1.81885e-04 DD step 4106999 load imb.: force 44.3% Step Time Lambda 4107000 82140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22597e+03 1.05563e+04 3.03433e+01 4.57229e+00 -8.73738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76397e+04 -1.78039e+04 -1.17000e+05 3.06232e+04 -8.63771e+04 Temperature Pressure (bar) Constr. rmsd 3.14513e+02 -7.59130e+01 1.95789e-04 DD step 4107999 load imb.: force 46.9% Step Time Lambda 4108000 82160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18432e+03 1.03000e+04 3.08863e+01 1.81191e+00 -8.77986e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73947e+04 -1.77853e+04 -1.17462e+05 3.11019e+04 -8.63597e+04 Temperature Pressure (bar) Constr. rmsd 3.19429e+02 -1.44491e+01 2.00580e-04 Writing checkpoint, step 4108200 at Tue Dec 2 17:37:06 2014 DD step 4108999 load imb.: force 45.5% Step Time Lambda 4109000 82180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04421e+03 1.03631e+04 3.20223e+01 4.77005e+00 -8.78998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75853e+04 -1.77552e+04 -1.17796e+05 3.06474e+04 -8.71489e+04 Temperature Pressure (bar) Constr. rmsd 3.14761e+02 3.87124e+01 2.00754e-04 DD step 4109999 load imb.: force 46.1% Step Time Lambda 4110000 82200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95260e+03 1.02518e+04 3.96520e+01 5.11313e+00 -8.66669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69381e+04 -1.77318e+04 -1.16088e+05 3.13259e+04 -8.47617e+04 Temperature Pressure (bar) Constr. rmsd 3.21729e+02 4.46239e+01 1.90358e-04 DD step 4110999 load imb.: force 45.5% Step Time Lambda 4111000 82220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07002e+03 1.03499e+04 3.34187e+01 3.49693e+00 -8.73296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77542e+04 -1.78626e+04 -1.17490e+05 3.11504e+04 -8.63392e+04 Temperature Pressure (bar) Constr. rmsd 3.19927e+02 2.25049e+01 1.97699e-04 DD step 4111999 load imb.: force 44.7% Step Time Lambda 4112000 82240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02188e+03 1.03491e+04 3.15837e+01 1.53689e+00 -8.72678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72516e+04 -1.78683e+04 -1.16984e+05 3.11224e+04 -8.58611e+04 Temperature Pressure (bar) Constr. rmsd 3.19640e+02 4.34429e+01 2.00591e-04 DD step 4112999 load imb.: force 44.8% Step Time Lambda 4113000 82260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15963e+03 1.02341e+04 3.51197e+01 4.81564e+00 -8.70253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74910e+04 -1.78611e+04 -1.16944e+05 3.11734e+04 -8.57704e+04 Temperature Pressure (bar) Constr. rmsd 3.20163e+02 -8.02776e+00 2.03974e-04 DD step 4113999 load imb.: force 43.5% Step Time Lambda 4114000 82280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05383e+03 1.02776e+04 3.33777e+01 2.83485e+00 -8.82231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71240e+04 -1.76892e+04 -1.17669e+05 3.07510e+04 -8.69176e+04 Temperature Pressure (bar) Constr. rmsd 3.15826e+02 2.41982e+00 1.80594e-04 DD step 4114999 load imb.: force 47.5% Step Time Lambda 4115000 82300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33933e+03 1.03406e+04 3.97868e+01 4.43463e+00 -8.77158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75554e+04 -1.78193e+04 -1.17366e+05 3.15382e+04 -8.58281e+04 Temperature Pressure (bar) Constr. rmsd 3.23911e+02 7.49575e+01 1.94437e-04 DD step 4115999 load imb.: force 43.4% Step Time Lambda 4116000 82320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09846e+03 1.04744e+04 3.17791e+01 5.73049e+00 -8.68597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74751e+04 -1.79289e+04 -1.16653e+05 3.12977e+04 -8.53557e+04 Temperature Pressure (bar) Constr. rmsd 3.21440e+02 -7.61172e+01 2.05459e-04 DD step 4116999 load imb.: force 48.2% Step Time Lambda 4117000 82340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23066e+03 1.04380e+04 1.43754e+01 7.57983e+00 -8.76680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77916e+04 -1.79135e+04 -1.17682e+05 3.09382e+04 -8.67441e+04 Temperature Pressure (bar) Constr. rmsd 3.17748e+02 2.93704e+01 1.96361e-04 DD step 4117999 load imb.: force 46.1% Step Time Lambda 4118000 82360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97260e+03 1.01360e+04 3.88156e+01 3.85128e+00 -8.81186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73317e+04 -1.77612e+04 -1.18060e+05 3.09395e+04 -8.71208e+04 Temperature Pressure (bar) Constr. rmsd 3.17761e+02 -9.49158e+01 1.83984e-04 DD step 4118999 load imb.: force 45.9% Step Time Lambda 4119000 82380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10198e+03 1.03395e+04 3.08928e+01 8.52273e+00 -8.76741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74515e+04 -1.77876e+04 -1.17432e+05 3.15743e+04 -8.58581e+04 Temperature Pressure (bar) Constr. rmsd 3.24281e+02 -4.45805e+01 1.93417e-04 DD step 4119999 load imb.: force 43.4% Step Time Lambda 4120000 82400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.45757e+03 1.04397e+04 4.07061e+01 6.30317e+00 -8.72928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78682e+04 -1.79688e+04 -1.17185e+05 3.07824e+04 -8.64031e+04 Temperature Pressure (bar) Constr. rmsd 3.16148e+02 -3.26736e+01 1.85317e-04 DD step 4120999 load imb.: force 47.9% Step Time Lambda 4121000 82420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17501e+03 1.04162e+04 2.39371e+01 3.80813e+00 -8.72140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75506e+04 -1.77435e+04 -1.16889e+05 3.15062e+04 -8.53828e+04 Temperature Pressure (bar) Constr. rmsd 3.23582e+02 -6.55211e+01 2.01803e-04 DD step 4121999 load imb.: force 45.3% Step Time Lambda 4122000 82440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15154e+03 1.04102e+04 2.72688e+01 1.80539e+00 -8.70319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74002e+04 -1.77758e+04 -1.16617e+05 3.12315e+04 -8.53856e+04 Temperature Pressure (bar) Constr. rmsd 3.20760e+02 -6.07487e+01 2.06602e-04 DD step 4122999 load imb.: force 46.6% Step Time Lambda 4123000 82460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12488e+03 1.03718e+04 2.01425e+01 1.39159e+00 -8.76017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77642e+04 -1.78274e+04 -1.17675e+05 3.15504e+04 -8.61247e+04 Temperature Pressure (bar) Constr. rmsd 3.24036e+02 1.97833e+01 2.09252e-04 DD step 4123999 load imb.: force 51.1% Step Time Lambda 4124000 82480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17170e+03 1.03888e+04 3.07575e+01 4.38379e+00 -8.69576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76439e+04 -1.78717e+04 -1.16878e+05 3.14638e+04 -8.54137e+04 Temperature Pressure (bar) Constr. rmsd 3.23146e+02 -1.97878e-01 2.01383e-04 DD step 4124999 load imb.: force 43.7% Step Time Lambda 4125000 82500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19549e+03 1.03338e+04 4.18934e+01 6.31626e+00 -8.69309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69177e+04 -1.77950e+04 -1.16066e+05 3.14623e+04 -8.46039e+04 Temperature Pressure (bar) Constr. rmsd 3.23130e+02 -5.83327e+00 1.85158e-04 DD step 4125999 load imb.: force 45.6% Step Time Lambda 4126000 82520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05208e+03 1.04059e+04 4.17503e+01 6.09182e+00 -8.76927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76344e+04 -1.79454e+04 -1.17767e+05 3.14204e+04 -8.63462e+04 Temperature Pressure (bar) Constr. rmsd 3.22701e+02 4.01272e+01 2.07554e-04 DD step 4126999 load imb.: force 44.7% Step Time Lambda 4127000 82540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11011e+03 1.03647e+04 3.27465e+01 4.30555e+00 -8.76432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79344e+04 -1.79701e+04 -1.18036e+05 3.15572e+04 -8.64787e+04 Temperature Pressure (bar) Constr. rmsd 3.24105e+02 1.09901e+02 1.87609e-04 DD step 4127999 load imb.: force 43.1% Step Time Lambda 4128000 82560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26249e+03 1.03902e+04 2.44336e+01 2.90472e+00 -8.68223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78192e+04 -1.79477e+04 -1.16909e+05 3.09535e+04 -8.59558e+04 Temperature Pressure (bar) Constr. rmsd 3.17905e+02 5.03509e+01 1.90785e-04 DD step 4128999 load imb.: force 43.9% Step Time Lambda 4129000 82580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25392e+03 1.01566e+04 4.27572e+01 4.22695e+00 -8.76261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79187e+04 -1.78163e+04 -1.17904e+05 3.10536e+04 -8.68500e+04 Temperature Pressure (bar) Constr. rmsd 3.18934e+02 1.43668e+01 1.91235e-04 DD step 4129999 load imb.: force 45.2% Step Time Lambda 4130000 82600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00732e+03 1.04085e+04 3.39563e+01 4.72578e+00 -8.76147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74607e+04 -1.77546e+04 -1.17376e+05 3.12433e+04 -8.61322e+04 Temperature Pressure (bar) Constr. rmsd 3.20882e+02 2.74642e+01 1.95709e-04 DD step 4130999 load imb.: force 45.4% Step Time Lambda 4131000 82620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15569e+03 1.05366e+04 2.96354e+01 4.44676e+00 -8.71478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77427e+04 -1.80638e+04 -1.17228e+05 3.10290e+04 -8.61989e+04 Temperature Pressure (bar) Constr. rmsd 3.18680e+02 -6.33518e+00 1.82603e-04 DD step 4131999 load imb.: force 46.2% Step Time Lambda 4132000 82640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06738e+03 1.03929e+04 2.45601e+01 6.33663e+00 -8.74824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75803e+04 -1.77334e+04 -1.17305e+05 3.08813e+04 -8.64236e+04 Temperature Pressure (bar) Constr. rmsd 3.17163e+02 -3.69139e+01 1.91342e-04 DD step 4132999 load imb.: force 43.8% Step Time Lambda 4133000 82660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92141e+03 1.03200e+04 2.67805e+01 2.01705e+00 -8.71645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71761e+04 -1.77327e+04 -1.16803e+05 3.11251e+04 -8.56779e+04 Temperature Pressure (bar) Constr. rmsd 3.19668e+02 3.92030e+01 1.92465e-04 DD step 4133999 load imb.: force 44.1% Step Time Lambda 4134000 82680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07174e+03 1.02995e+04 3.03615e+01 7.02743e+00 -8.70105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73169e+04 -1.77849e+04 -1.16704e+05 3.13808e+04 -8.53230e+04 Temperature Pressure (bar) Constr. rmsd 3.22293e+02 6.35105e+00 1.99413e-04 DD step 4134999 load imb.: force 43.7% Step Time Lambda 4135000 82700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16378e+03 1.00848e+04 2.98405e+01 1.18998e+01 -8.74279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71937e+04 -1.76298e+04 -1.16961e+05 3.11851e+04 -8.57760e+04 Temperature Pressure (bar) Constr. rmsd 3.20284e+02 5.67178e+01 1.92938e-04 DD step 4135999 load imb.: force 42.8% Step Time Lambda 4136000 82720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02791e+03 1.00289e+04 4.55706e+01 3.57470e+00 -8.69450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71693e+04 -1.78547e+04 -1.16863e+05 3.11482e+04 -8.57148e+04 Temperature Pressure (bar) Constr. rmsd 3.19905e+02 -7.25259e+01 1.90732e-04 DD step 4136999 load imb.: force 49.1% Step Time Lambda 4137000 82740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08406e+03 1.03593e+04 4.70521e+01 9.18675e+00 -8.67472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76295e+04 -1.78059e+04 -1.16683e+05 3.16501e+04 -8.50329e+04 Temperature Pressure (bar) Constr. rmsd 3.25059e+02 5.01302e+01 1.96218e-04 DD step 4137999 load imb.: force 43.6% Step Time Lambda 4138000 82760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21056e+03 1.04125e+04 3.14399e+01 4.18540e+00 -8.69115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73635e+04 -1.78978e+04 -1.16514e+05 3.14281e+04 -8.50861e+04 Temperature Pressure (bar) Constr. rmsd 3.22779e+02 4.24240e+01 1.93658e-04 DD step 4138999 load imb.: force 44.2% Step Time Lambda 4139000 82780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18092e+03 1.03388e+04 3.92168e+01 5.34823e+00 -8.81596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75948e+04 -1.80431e+04 -1.18233e+05 3.12301e+04 -8.70031e+04 Temperature Pressure (bar) Constr. rmsd 3.20747e+02 1.53439e+01 1.94177e-04 DD step 4139999 load imb.: force 44.9% Step Time Lambda 4140000 82800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09871e+03 1.02993e+04 3.43466e+01 8.36910e+00 -8.73673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71373e+04 -1.77787e+04 -1.16843e+05 3.16520e+04 -8.51906e+04 Temperature Pressure (bar) Constr. rmsd 3.25079e+02 3.16216e+00 1.98053e-04 DD step 4140999 load imb.: force 53.0% Step Time Lambda 4141000 82820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12830e+03 1.03268e+04 5.01961e+01 6.89953e+00 -8.73418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77007e+04 -1.78898e+04 -1.17420e+05 3.13099e+04 -8.61103e+04 Temperature Pressure (bar) Constr. rmsd 3.21565e+02 5.52293e+00 2.03001e-04 DD step 4141999 load imb.: force 43.8% Step Time Lambda 4142000 82840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18766e+03 1.01046e+04 4.95056e+01 2.53979e+00 -8.76326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69156e+04 -1.78725e+04 -1.17076e+05 3.11324e+04 -8.59439e+04 Temperature Pressure (bar) Constr. rmsd 3.19743e+02 6.18653e+01 2.07717e-04 DD step 4142999 load imb.: force 45.6% Step Time Lambda 4143000 82860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05232e+03 1.02522e+04 3.02271e+01 8.19207e+00 -8.73746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75665e+04 -1.78218e+04 -1.17420e+05 3.11956e+04 -8.62245e+04 Temperature Pressure (bar) Constr. rmsd 3.20391e+02 5.07911e+01 1.98859e-04 DD step 4143999 load imb.: force 45.8% Step Time Lambda 4144000 82880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16569e+03 1.02555e+04 4.27723e+01 5.66681e+00 -8.74301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71129e+04 -1.78130e+04 -1.16886e+05 3.10203e+04 -8.58661e+04 Temperature Pressure (bar) Constr. rmsd 3.18591e+02 2.10911e+01 1.80891e-04 DD step 4144999 load imb.: force 44.6% Step Time Lambda 4145000 82900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27702e+03 1.02014e+04 4.50926e+01 2.57427e+00 -8.76990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71170e+04 -1.78211e+04 -1.17111e+05 3.13195e+04 -8.57915e+04 Temperature Pressure (bar) Constr. rmsd 3.21664e+02 -1.13263e+01 2.01573e-04 DD step 4145999 load imb.: force 42.5% Step Time Lambda 4146000 82920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03390e+03 1.03158e+04 3.04645e+01 4.37445e+00 -8.70294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72736e+04 -1.77299e+04 -1.16648e+05 3.15322e+04 -8.51161e+04 Temperature Pressure (bar) Constr. rmsd 3.23849e+02 6.54634e+01 2.02725e-04 DD step 4146999 load imb.: force 44.2% Step Time Lambda 4147000 82940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23657e+03 1.02540e+04 3.90499e+01 5.82855e+00 -8.70577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68790e+04 -1.77432e+04 -1.16144e+05 3.17037e+04 -8.44408e+04 Temperature Pressure (bar) Constr. rmsd 3.25610e+02 3.89458e+00 2.01584e-04 DD step 4147999 load imb.: force 38.5% Step Time Lambda 4148000 82960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26322e+03 1.02378e+04 3.49038e+01 5.05366e+00 -8.68384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74752e+04 -1.78695e+04 -1.16642e+05 3.11671e+04 -8.54750e+04 Temperature Pressure (bar) Constr. rmsd 3.20099e+02 5.60883e+00 1.97710e-04 DD step 4148999 load imb.: force 47.3% Step Time Lambda 4149000 82980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35040e+03 1.02973e+04 2.66999e+01 1.19867e+01 -8.75561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78745e+04 -1.77699e+04 -1.17514e+05 3.12769e+04 -8.62372e+04 Temperature Pressure (bar) Constr. rmsd 3.21227e+02 -1.08486e+01 1.89154e-04 DD step 4149999 load imb.: force 47.6% Step Time Lambda 4150000 83000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07103e+03 1.03608e+04 3.86438e+01 5.08770e+00 -8.73346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74743e+04 -1.77767e+04 -1.17110e+05 3.12899e+04 -8.58200e+04 Temperature Pressure (bar) Constr. rmsd 3.21360e+02 8.18849e+01 1.96287e-04 DD step 4150999 load imb.: force 45.9% Step Time Lambda 4151000 83020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27461e+03 1.03607e+04 3.97643e+01 1.92485e+00 -8.68409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73084e+04 -1.78996e+04 -1.16372e+05 3.11598e+04 -8.52120e+04 Temperature Pressure (bar) Constr. rmsd 3.20024e+02 -9.54358e+01 1.80941e-04 DD step 4151999 load imb.: force 44.9% Step Time Lambda 4152000 83040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14771e+03 1.01836e+04 3.79937e+01 5.74858e+00 -8.70893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72867e+04 -1.77813e+04 -1.16782e+05 3.09254e+04 -8.58568e+04 Temperature Pressure (bar) Constr. rmsd 3.17617e+02 -1.45617e+01 1.86267e-04 DD step 4152999 load imb.: force 45.0% Step Time Lambda 4153000 83060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92022e+03 1.03887e+04 4.57395e+01 2.40311e+00 -8.76546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72681e+04 -1.77393e+04 -1.17305e+05 3.14934e+04 -8.58115e+04 Temperature Pressure (bar) Constr. rmsd 3.23450e+02 -3.41984e+01 1.99339e-04 DD step 4153999 load imb.: force 44.7% Step Time Lambda 4154000 83080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03415e+03 1.04445e+04 4.73370e+01 9.41617e+00 -8.75510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80410e+04 -1.78629e+04 -1.17920e+05 3.09225e+04 -8.69971e+04 Temperature Pressure (bar) Constr. rmsd 3.17586e+02 2.81067e+00 1.89836e-04 DD step 4154999 load imb.: force 45.0% Step Time Lambda 4155000 83100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25851e+03 1.01948e+04 4.20660e+01 4.73390e+00 -8.72009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72004e+04 -1.78317e+04 -1.16733e+05 3.11962e+04 -8.55368e+04 Temperature Pressure (bar) Constr. rmsd 3.20397e+02 -4.26114e+01 1.97733e-04 DD step 4155999 load imb.: force 41.4% Step Time Lambda 4156000 83120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10019e+03 1.02193e+04 5.58526e+01 6.25396e+00 -8.70257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68445e+04 -1.77053e+04 -1.16194e+05 3.11259e+04 -8.50681e+04 Temperature Pressure (bar) Constr. rmsd 3.19675e+02 -1.49428e+01 1.98051e-04 DD step 4156999 load imb.: force 46.4% Step Time Lambda 4157000 83140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17550e+03 1.01696e+04 3.75397e+01 3.96473e+00 -8.75143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71884e+04 -1.77755e+04 -1.17092e+05 3.14505e+04 -8.56411e+04 Temperature Pressure (bar) Constr. rmsd 3.23010e+02 5.21172e+01 1.99673e-04 DD step 4157999 load imb.: force 46.7% Step Time Lambda 4158000 83160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41306e+03 1.03816e+04 4.88544e+01 1.22140e+01 -8.78301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74210e+04 -1.81039e+04 -1.17499e+05 3.08919e+04 -8.66072e+04 Temperature Pressure (bar) Constr. rmsd 3.17273e+02 -4.57686e+01 1.92262e-04 DD step 4158999 load imb.: force 42.7% Step Time Lambda 4159000 83180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13856e+03 1.03396e+04 3.26916e+01 4.53483e+00 -8.68452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76744e+04 -1.79468e+04 -1.16951e+05 3.06501e+04 -8.63009e+04 Temperature Pressure (bar) Constr. rmsd 3.14789e+02 2.90573e+01 1.89837e-04 DD step 4159999 load imb.: force 48.8% Step Time Lambda 4160000 83200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18221e+03 1.02177e+04 4.54025e+01 8.55311e+00 -8.75116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76581e+04 -1.77740e+04 -1.17490e+05 3.11568e+04 -8.63330e+04 Temperature Pressure (bar) Constr. rmsd 3.19993e+02 -3.60497e+00 1.87207e-04 DD step 4160999 load imb.: force 50.4% Step Time Lambda 4161000 83220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09221e+03 1.02707e+04 4.78504e+01 1.43742e+00 -8.68909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76043e+04 -1.79135e+04 -1.16997e+05 3.10689e+04 -8.59276e+04 Temperature Pressure (bar) Constr. rmsd 3.19090e+02 -1.80285e+01 1.97127e-04 DD step 4161999 load imb.: force 44.2% Step Time Lambda 4162000 83240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10346e+03 1.02751e+04 1.50538e+01 8.35104e+00 -8.73077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69908e+04 -1.78409e+04 -1.16737e+05 3.13349e+04 -8.54024e+04 Temperature Pressure (bar) Constr. rmsd 3.21823e+02 1.07300e+02 2.04676e-04 DD step 4162999 load imb.: force 43.8% Step Time Lambda 4163000 83260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94131e+03 1.04379e+04 1.89000e+01 9.47940e-01 -8.72446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72743e+04 -1.77004e+04 -1.16820e+05 3.12962e+04 -8.55240e+04 Temperature Pressure (bar) Constr. rmsd 3.21424e+02 -5.55314e+01 1.94996e-04 DD step 4163999 load imb.: force 44.1% Step Time Lambda 4164000 83280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18163e+03 1.03050e+04 4.42136e+01 9.44999e+00 -8.71630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71052e+04 -1.78437e+04 -1.16572e+05 3.15383e+04 -8.50332e+04 Temperature Pressure (bar) Constr. rmsd 3.23911e+02 -3.14852e+01 2.00886e-04 DD step 4164999 load imb.: force 45.9% Step Time Lambda 4165000 83300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79335e+03 1.02844e+04 2.64964e+01 2.33938e+00 -8.71142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75519e+04 -1.77895e+04 -1.17349e+05 3.12624e+04 -8.60865e+04 Temperature Pressure (bar) Constr. rmsd 3.21077e+02 1.74935e+01 2.10918e-04 DD step 4165999 load imb.: force 43.7% Step Time Lambda 4166000 83320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27127e+03 1.01905e+04 2.33241e+01 4.93189e+00 -8.72187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76961e+04 -1.80220e+04 -1.17447e+05 3.14314e+04 -8.60153e+04 Temperature Pressure (bar) Constr. rmsd 3.22813e+02 2.19825e+01 1.96191e-04 DD step 4166999 load imb.: force 41.9% Step Time Lambda 4167000 83340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07882e+03 1.03118e+04 3.14727e+01 6.75098e+00 -8.75071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77215e+04 -1.79161e+04 -1.17716e+05 3.14753e+04 -8.62407e+04 Temperature Pressure (bar) Constr. rmsd 3.23264e+02 2.87014e+01 1.89892e-04 DD step 4167999 load imb.: force 44.4% Step Time Lambda 4168000 83360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03311e+03 1.03887e+04 4.83744e+01 5.23840e+00 -8.68565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70096e+04 -1.77240e+04 -1.16115e+05 3.15114e+04 -8.46033e+04 Temperature Pressure (bar) Constr. rmsd 3.23635e+02 1.61681e+01 2.06006e-04 DD step 4168999 load imb.: force 49.7% Step Time Lambda 4169000 83380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00608e+03 1.02356e+04 2.51126e+01 5.44367e+00 -8.77536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75312e+04 -1.79509e+04 -1.17963e+05 3.11917e+04 -8.67717e+04 Temperature Pressure (bar) Constr. rmsd 3.20352e+02 3.07801e+01 1.94462e-04 DD step 4169999 load imb.: force 44.8% Step Time Lambda 4170000 83400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31156e+03 1.02466e+04 2.41972e+01 2.16551e+00 -8.70708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77154e+04 -1.79633e+04 -1.17165e+05 3.12481e+04 -8.59168e+04 Temperature Pressure (bar) Constr. rmsd 3.20931e+02 -4.60602e+01 1.90704e-04 DD step 4170999 load imb.: force 46.3% Step Time Lambda 4171000 83420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95040e+03 1.02697e+04 5.88071e+01 3.95743e+00 -8.70521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76371e+04 -1.77338e+04 -1.17140e+05 3.07485e+04 -8.63916e+04 Temperature Pressure (bar) Constr. rmsd 3.15800e+02 5.50470e+01 1.91307e-04 DD step 4171999 load imb.: force 47.9% Step Time Lambda 4172000 83440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11486e+03 1.04188e+04 3.74823e+01 5.43524e+00 -8.74163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77198e+04 -1.79522e+04 -1.17512e+05 3.09474e+04 -8.65644e+04 Temperature Pressure (bar) Constr. rmsd 3.17842e+02 -4.55444e-01 1.89142e-04 DD step 4172999 load imb.: force 41.1% Step Time Lambda 4173000 83460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03285e+03 1.02425e+04 3.93290e+01 5.11807e+00 -8.68227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73675e+04 -1.78759e+04 -1.16746e+05 3.06736e+04 -8.60726e+04 Temperature Pressure (bar) Constr. rmsd 3.15031e+02 2.38870e+01 1.90825e-04 DD step 4173999 load imb.: force 46.4% Step Time Lambda 4174000 83480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01800e+03 1.03752e+04 1.94588e+01 4.32611e+00 -8.78708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74728e+04 -1.77430e+04 -1.17670e+05 3.16412e+04 -8.60284e+04 Temperature Pressure (bar) Constr. rmsd 3.24969e+02 -5.59175e+01 2.19712e-04 DD step 4174999 load imb.: force 47.0% Step Time Lambda 4175000 83500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24081e+03 1.02815e+04 2.30047e+01 3.07861e+00 -8.72030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81033e+04 -1.79403e+04 -1.17698e+05 3.13723e+04 -8.63259e+04 Temperature Pressure (bar) Constr. rmsd 3.22207e+02 -4.19256e-01 1.93511e-04 DD step 4175999 load imb.: force 45.0% Step Time Lambda 4176000 83520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11904e+03 1.01907e+04 4.90761e+01 9.12146e+00 -8.68638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77923e+04 -1.78430e+04 -1.17131e+05 3.12101e+04 -8.59211e+04 Temperature Pressure (bar) Constr. rmsd 3.20540e+02 3.40519e+00 1.92951e-04 DD step 4176999 load imb.: force 46.4% Step Time Lambda 4177000 83540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94500e+03 1.01819e+04 3.87130e+01 6.12928e+00 -8.71979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72726e+04 -1.77819e+04 -1.17081e+05 3.12163e+04 -8.58643e+04 Temperature Pressure (bar) Constr. rmsd 3.20605e+02 -5.32774e+01 2.06062e-04 DD step 4177999 load imb.: force 44.8% Step Time Lambda 4178000 83560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43418e+03 1.01448e+04 4.84864e+01 1.22175e+01 -8.81123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75249e+04 -1.76111e+04 -1.17609e+05 3.13609e+04 -8.62478e+04 Temperature Pressure (bar) Constr. rmsd 3.22089e+02 2.42770e+01 1.90129e-04 DD step 4178999 load imb.: force 42.6% Step Time Lambda 4179000 83580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98328e+03 1.02906e+04 4.52735e+01 2.95832e+00 -8.76131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70846e+04 -1.77347e+04 -1.17110e+05 3.05319e+04 -8.65782e+04 Temperature Pressure (bar) Constr. rmsd 3.13576e+02 1.73757e+01 1.81187e-04 DD step 4179999 load imb.: force 43.1% Step Time Lambda 4180000 83600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97356e+03 1.03983e+04 5.11880e+01 9.13751e+00 -8.76299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76270e+04 -1.79093e+04 -1.17734e+05 3.10910e+04 -8.66430e+04 Temperature Pressure (bar) Constr. rmsd 3.19317e+02 3.62582e+01 2.04944e-04 DD step 4180999 load imb.: force 45.0% Step Time Lambda 4181000 83620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06799e+03 1.03613e+04 2.56017e+01 4.00867e+00 -8.75161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75340e+04 -1.78639e+04 -1.17455e+05 3.11583e+04 -8.62968e+04 Temperature Pressure (bar) Constr. rmsd 3.20009e+02 -1.83882e+01 1.94225e-04 DD step 4181999 load imb.: force 44.7% Step Time Lambda 4182000 83640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07356e+03 1.01683e+04 4.19433e+01 6.91122e+00 -8.72819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72018e+04 -1.78362e+04 -1.17029e+05 3.10881e+04 -8.59410e+04 Temperature Pressure (bar) Constr. rmsd 3.19288e+02 2.79059e+01 1.92957e-04 DD step 4182999 load imb.: force 46.9% Step Time Lambda 4183000 83660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95564e+03 1.02798e+04 4.16769e+01 5.97405e+00 -8.72028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75380e+04 -1.79090e+04 -1.17367e+05 3.14286e+04 -8.59381e+04 Temperature Pressure (bar) Constr. rmsd 3.22785e+02 -9.61441e+00 1.87290e-04 DD step 4183999 load imb.: force 48.5% Step Time Lambda 4184000 83680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24361e+03 1.01703e+04 4.66022e+01 6.73057e+00 -8.75715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71004e+04 -1.77807e+04 -1.16985e+05 3.15103e+04 -8.54750e+04 Temperature Pressure (bar) Constr. rmsd 3.23623e+02 -8.63329e+00 1.88675e-04 DD step 4184999 load imb.: force 45.2% Step Time Lambda 4185000 83700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15069e+03 1.01980e+04 3.47950e+01 4.93359e+00 -8.82079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69703e+04 -1.77085e+04 -1.17498e+05 3.10939e+04 -8.64042e+04 Temperature Pressure (bar) Constr. rmsd 3.19348e+02 -1.09179e+02 1.97219e-04 DD step 4185999 load imb.: force 45.1% Step Time Lambda 4186000 83720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11272e+03 1.04748e+04 3.64970e+01 1.19533e+00 -8.73487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75314e+04 -1.79703e+04 -1.17225e+05 3.11335e+04 -8.60916e+04 Temperature Pressure (bar) Constr. rmsd 3.19754e+02 -2.16031e+01 2.00690e-04 DD step 4186999 load imb.: force 46.8% Step Time Lambda 4187000 83740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25705e+03 1.05081e+04 4.90653e+01 2.01166e+00 -8.74063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79190e+04 -1.79176e+04 -1.17427e+05 3.06139e+04 -8.68128e+04 Temperature Pressure (bar) Constr. rmsd 3.14418e+02 -2.05828e-01 1.99749e-04 DD step 4187999 load imb.: force 44.0% Step Time Lambda 4188000 83760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04647e+03 1.03143e+04 4.85409e+01 8.47245e+00 -8.69724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73537e+04 -1.78356e+04 -1.16744e+05 3.11091e+04 -8.56348e+04 Temperature Pressure (bar) Constr. rmsd 3.19503e+02 4.05233e-01 2.12832e-04 DD step 4188999 load imb.: force 44.7% Step Time Lambda 4189000 83780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08955e+03 1.04729e+04 2.34713e+01 2.12051e+00 -8.78191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81470e+04 -1.78547e+04 -1.18233e+05 3.10441e+04 -8.71886e+04 Temperature Pressure (bar) Constr. rmsd 3.18836e+02 8.51141e+01 2.11487e-04 DD step 4189999 load imb.: force 44.8% Step Time Lambda 4190000 83800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02836e+03 1.04628e+04 3.87258e+01 1.60091e+01 -8.74579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76705e+04 -1.77434e+04 -1.17326e+05 3.09530e+04 -8.63731e+04 Temperature Pressure (bar) Constr. rmsd 3.17900e+02 -6.15091e+00 1.92246e-04 DD step 4190999 load imb.: force 46.0% Step Time Lambda 4191000 83820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25185e+03 1.03063e+04 3.22798e+01 4.78028e+00 -8.73803e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77231e+04 -1.79286e+04 -1.17437e+05 3.10664e+04 -8.63704e+04 Temperature Pressure (bar) Constr. rmsd 3.19065e+02 -2.71016e+01 1.91432e-04 DD step 4191999 load imb.: force 42.1% Step Time Lambda 4192000 83840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16419e+03 1.04504e+04 4.04897e+01 2.68233e+00 -8.69017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80228e+04 -1.78478e+04 -1.17115e+05 3.08022e+04 -8.63123e+04 Temperature Pressure (bar) Constr. rmsd 3.16352e+02 4.93007e+01 2.08461e-04 DD step 4192999 load imb.: force 45.8% Step Time Lambda 4193000 83860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95980e+03 1.00178e+04 3.97168e+01 7.04977e+00 -8.76815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69279e+04 -1.76470e+04 -1.17232e+05 3.14540e+04 -8.57780e+04 Temperature Pressure (bar) Constr. rmsd 3.23045e+02 -6.74947e+01 2.11513e-04 DD step 4193999 load imb.: force 45.4% Step Time Lambda 4194000 83880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25744e+03 1.03135e+04 2.32701e+01 4.47114e+00 -8.77882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72705e+04 -1.77206e+04 -1.17181e+05 3.12861e+04 -8.58946e+04 Temperature Pressure (bar) Constr. rmsd 3.21321e+02 1.90229e+01 2.06616e-04 DD step 4194999 load imb.: force 44.4% Step Time Lambda 4195000 83900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12483e+03 1.01803e+04 4.42398e+01 1.57513e+01 -8.68729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70708e+04 -1.76994e+04 -1.16278e+05 3.12762e+04 -8.50018e+04 Temperature Pressure (bar) Constr. rmsd 3.21219e+02 3.04185e+01 2.13031e-04 DD step 4195999 load imb.: force 45.1% Step Time Lambda 4196000 83920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19793e+03 1.01342e+04 3.37822e+01 9.10810e+00 -8.76258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72912e+04 -1.77819e+04 -1.17324e+05 3.15085e+04 -8.58154e+04 Temperature Pressure (bar) Constr. rmsd 3.23605e+02 -9.82308e+01 1.90973e-04 DD step 4196999 load imb.: force 49.0% Step Time Lambda 4197000 83940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13497e+03 1.02774e+04 3.10300e+01 5.79081e+00 -8.72329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76015e+04 -1.78898e+04 -1.17275e+05 3.12219e+04 -8.60531e+04 Temperature Pressure (bar) Constr. rmsd 3.20662e+02 4.35766e+01 2.05908e-04 DD step 4197999 load imb.: force 43.3% Step Time Lambda 4198000 83960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.76953e+03 1.02692e+04 3.44922e+01 3.39276e+00 -8.67654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75591e+04 -1.77615e+04 -1.17009e+05 3.11727e+04 -8.58367e+04 Temperature Pressure (bar) Constr. rmsd 3.20156e+02 -3.43456e+01 2.01513e-04 DD step 4198999 load imb.: force 45.6% Step Time Lambda 4199000 83980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26991e+03 1.02482e+04 5.08825e+01 2.53180e+00 -8.66978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74967e+04 -1.78703e+04 -1.16493e+05 3.14236e+04 -8.50696e+04 Temperature Pressure (bar) Constr. rmsd 3.22734e+02 1.48651e+02 1.97790e-04 DD step 4199999 load imb.: force 46.3% Step Time Lambda 4200000 84000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14747e+03 1.03593e+04 5.26983e+01 3.78696e+00 -8.73154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76481e+04 -1.78196e+04 -1.17220e+05 3.11976e+04 -8.60224e+04 Temperature Pressure (bar) Constr. rmsd 3.20412e+02 4.18700e+01 1.97018e-04 DD step 4200999 load imb.: force 45.1% Step Time Lambda 4201000 84020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18107e+03 1.03595e+04 5.26229e+01 1.68255e+00 -8.75396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73813e+04 -1.79470e+04 -1.17273e+05 3.08755e+04 -8.63975e+04 Temperature Pressure (bar) Constr. rmsd 3.17104e+02 -3.80105e+01 1.91716e-04 DD step 4201999 load imb.: force 45.9% Step Time Lambda 4202000 84040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27354e+03 1.02607e+04 4.90174e+01 5.85484e+00 -8.72657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76386e+04 -1.77457e+04 -1.17061e+05 3.10441e+04 -8.60167e+04 Temperature Pressure (bar) Constr. rmsd 3.18836e+02 5.83365e+00 1.79916e-04 DD step 4202999 load imb.: force 46.7% Step Time Lambda 4203000 84060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03351e+03 1.03671e+04 6.40697e+01 3.15902e+00 -8.77301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74462e+04 -1.78121e+04 -1.17521e+05 3.07990e+04 -8.67216e+04 Temperature Pressure (bar) Constr. rmsd 3.16319e+02 1.28096e+02 1.84216e-04 DD step 4203999 load imb.: force 45.7% Step Time Lambda 4204000 84080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09904e+03 1.02481e+04 3.92728e+01 3.66104e+00 -8.76461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72464e+04 -1.78477e+04 -1.17350e+05 3.05554e+04 -8.67948e+04 Temperature Pressure (bar) Constr. rmsd 3.13816e+02 -5.76553e+01 1.88230e-04 DD step 4204999 load imb.: force 44.2% Step Time Lambda 4205000 84100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39595e+03 1.05855e+04 6.13190e+01 1.50332e+00 -8.76158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81111e+04 -1.78140e+04 -1.17497e+05 3.08186e+04 -8.66780e+04 Temperature Pressure (bar) Constr. rmsd 3.16520e+02 8.49090e+01 1.88767e-04 DD step 4205999 load imb.: force 44.2% Step Time Lambda 4206000 84120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27871e+03 1.04057e+04 4.16374e+01 2.25205e+00 -8.75165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74750e+04 -1.78006e+04 -1.17064e+05 3.10769e+04 -8.59869e+04 Temperature Pressure (bar) Constr. rmsd 3.19173e+02 -1.01876e+00 2.15246e-04 DD step 4206999 load imb.: force 45.8% Step Time Lambda 4207000 84140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18527e+03 1.02650e+04 4.55730e+01 6.35716e+00 -8.71746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73743e+04 -1.77746e+04 -1.16821e+05 3.10461e+04 -8.57751e+04 Temperature Pressure (bar) Constr. rmsd 3.18856e+02 -4.56200e+01 1.82782e-04 DD step 4207999 load imb.: force 42.6% Step Time Lambda 4208000 84160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.57074e+03 1.05579e+04 2.89178e+01 5.96490e+00 -8.75995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76850e+04 -1.79548e+04 -1.17076e+05 3.10603e+04 -8.60155e+04 Temperature Pressure (bar) Constr. rmsd 3.19002e+02 -3.57367e+01 1.89933e-04 DD step 4208999 load imb.: force 44.4% Step Time Lambda 4209000 84180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24199e+03 1.02976e+04 4.00827e+01 6.19187e+00 -8.71864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73229e+04 -1.77691e+04 -1.16693e+05 3.16464e+04 -8.50461e+04 Temperature Pressure (bar) Constr. rmsd 3.25021e+02 3.00638e+01 2.02404e-04 DD step 4209999 load imb.: force 47.4% Step Time Lambda 4210000 84200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31697e+03 1.05668e+04 4.05860e+01 3.76973e+00 -8.73810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78947e+04 -1.80173e+04 -1.17365e+05 3.11319e+04 -8.62331e+04 Temperature Pressure (bar) Constr. rmsd 3.19737e+02 -3.62671e+01 1.91864e-04 DD step 4210999 load imb.: force 45.9% Step Time Lambda 4211000 84220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28127e+03 1.02765e+04 2.75283e+01 5.89360e+00 -8.75641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74358e+04 -1.78621e+04 -1.17271e+05 3.15191e+04 -8.57517e+04 Temperature Pressure (bar) Constr. rmsd 3.23714e+02 3.85229e+01 2.06375e-04 DD step 4211999 load imb.: force 43.7% Step Time Lambda 4212000 84240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15069e+03 1.03665e+04 3.07982e+01 3.93468e+00 -8.74998e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70657e+04 -1.77855e+04 -1.16799e+05 3.08345e+04 -8.59646e+04 Temperature Pressure (bar) Constr. rmsd 3.16683e+02 -8.65415e+01 2.01225e-04 DD step 4212999 load imb.: force 43.6% Step Time Lambda 4213000 84260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18272e+03 1.06510e+04 3.66359e+01 2.46294e+00 -8.79648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80905e+04 -1.79742e+04 -1.18157e+05 3.10443e+04 -8.71125e+04 Temperature Pressure (bar) Constr. rmsd 3.18837e+02 -3.42458e+01 1.94746e-04 DD step 4213999 load imb.: force 45.9% Step Time Lambda 4214000 84280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22923e+03 1.04306e+04 6.35525e+01 5.90933e+00 -8.74673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75343e+04 -1.79503e+04 -1.17223e+05 3.13288e+04 -8.58939e+04 Temperature Pressure (bar) Constr. rmsd 3.21760e+02 8.00976e+00 1.95252e-04 DD step 4214999 load imb.: force 43.6% Step Time Lambda 4215000 84300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27269e+03 1.02961e+04 5.44341e+01 2.94474e+00 -8.67604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78266e+04 -1.80218e+04 -1.16983e+05 3.13200e+04 -8.56626e+04 Temperature Pressure (bar) Constr. rmsd 3.21669e+02 -4.03598e+01 2.10025e-04 DD step 4215999 load imb.: force 52.9% Step Time Lambda 4216000 84320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86607e+03 1.03369e+04 3.84104e+01 2.11476e+00 -8.74732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77844e+04 -1.77930e+04 -1.17807e+05 3.11952e+04 -8.66120e+04 Temperature Pressure (bar) Constr. rmsd 3.20387e+02 -8.52351e+01 1.96483e-04 DD step 4216999 load imb.: force 44.6% Step Time Lambda 4217000 84340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31860e+03 1.04610e+04 4.09202e+01 2.99921e+00 -8.72828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76584e+04 -1.80290e+04 -1.17147e+05 3.13328e+04 -8.58139e+04 Temperature Pressure (bar) Constr. rmsd 3.21801e+02 1.29145e+01 1.96813e-04 DD step 4217999 load imb.: force 45.8% Step Time Lambda 4218000 84360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90719e+03 1.03072e+04 3.59625e+01 3.92136e+00 -8.74217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72254e+04 -1.76534e+04 -1.17046e+05 3.07345e+04 -8.63117e+04 Temperature Pressure (bar) Constr. rmsd 3.15656e+02 -1.74007e+01 2.00203e-04 DD step 4218999 load imb.: force 47.1% Step Time Lambda 4219000 84380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93387e+03 1.03856e+04 1.75242e+01 1.84094e+00 -8.76626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76117e+04 -1.77599e+04 -1.17695e+05 3.11303e+04 -8.65652e+04 Temperature Pressure (bar) Constr. rmsd 3.19721e+02 -7.16666e+01 2.08680e-04 DD step 4219999 load imb.: force 45.4% Step Time Lambda 4220000 84400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87692e+03 1.03239e+04 4.05418e+01 2.31138e+00 -8.76093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72437e+04 -1.76599e+04 -1.17269e+05 3.11092e+04 -8.61600e+04 Temperature Pressure (bar) Constr. rmsd 3.19504e+02 -3.96878e+00 1.91808e-04 DD step 4220999 load imb.: force 44.2% Step Time Lambda 4221000 84420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16746e+03 1.02696e+04 1.98147e+01 3.86702e+00 -8.69480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73798e+04 -1.79362e+04 -1.16803e+05 3.10998e+04 -8.57035e+04 Temperature Pressure (bar) Constr. rmsd 3.19407e+02 -8.88623e+01 2.01053e-04 DD step 4221999 load imb.: force 45.6% Step Time Lambda 4222000 84440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38750e+03 1.01887e+04 3.26779e+01 1.77164e+00 -8.69856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76745e+04 -1.78888e+04 -1.16938e+05 3.09233e+04 -8.60148e+04 Temperature Pressure (bar) Constr. rmsd 3.17595e+02 3.45420e+01 1.91036e-04 DD step 4222999 load imb.: force 43.4% Step Time Lambda 4223000 84460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87925e+03 1.03134e+04 4.21319e+01 5.13416e+00 -8.72760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69613e+04 -1.77045e+04 -1.16702e+05 3.17094e+04 -8.49925e+04 Temperature Pressure (bar) Constr. rmsd 3.25668e+02 1.06886e+02 2.00675e-04 DD step 4223999 load imb.: force 43.2% Step Time Lambda 4224000 84480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22096e+03 1.02748e+04 2.65774e+01 2.74670e+00 -8.71950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72344e+04 -1.76886e+04 -1.16593e+05 3.06610e+04 -8.59319e+04 Temperature Pressure (bar) Constr. rmsd 3.14902e+02 -1.63973e+01 1.85950e-04 DD step 4224999 load imb.: force 46.4% Step Time Lambda 4225000 84500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13788e+03 1.01284e+04 3.54597e+01 4.42906e+00 -8.70206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75694e+04 -1.77087e+04 -1.16992e+05 3.05840e+04 -8.64085e+04 Temperature Pressure (bar) Constr. rmsd 3.14110e+02 -7.38463e+01 1.81287e-04 DD step 4225999 load imb.: force 45.9% Step Time Lambda 4226000 84520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09436e+03 1.03406e+04 3.16394e+01 2.37300e+00 -8.78167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78850e+04 -1.78372e+04 -1.18070e+05 3.10452e+04 -8.70248e+04 Temperature Pressure (bar) Constr. rmsd 3.18847e+02 4.39919e+01 1.82061e-04 DD step 4226999 load imb.: force 49.3% Step Time Lambda 4227000 84540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07896e+03 1.04782e+04 3.88062e+01 3.52806e+00 -8.77003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76060e+04 -1.79926e+04 -1.17699e+05 3.13806e+04 -8.63188e+04 Temperature Pressure (bar) Constr. rmsd 3.22292e+02 -1.11290e+01 2.11446e-04 DD step 4227999 load imb.: force 45.3% Step Time Lambda 4228000 84560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00499e+03 1.01078e+04 3.88753e+01 8.41040e+00 -8.77088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72780e+04 -1.76107e+04 -1.17437e+05 3.15218e+04 -8.59155e+04 Temperature Pressure (bar) Constr. rmsd 3.23742e+02 -2.68508e+00 1.85606e-04 DD step 4228999 load imb.: force 49.3% Step Time Lambda 4229000 84580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10148e+03 1.04272e+04 4.60628e+01 3.99936e+00 -8.69868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78656e+04 -1.78746e+04 -1.17148e+05 3.10898e+04 -8.60585e+04 Temperature Pressure (bar) Constr. rmsd 3.19305e+02 -2.01897e+01 2.11622e-04 DD step 4229999 load imb.: force 48.0% Step Time Lambda 4230000 84600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09471e+03 1.03952e+04 2.18786e+01 5.66208e+00 -8.72598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69651e+04 -1.76314e+04 -1.16339e+05 3.11695e+04 -8.51693e+04 Temperature Pressure (bar) Constr. rmsd 3.20124e+02 6.39620e+00 1.90517e-04 DD step 4230999 load imb.: force 47.2% Step Time Lambda 4231000 84620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08169e+03 1.02003e+04 3.04708e+01 3.29192e+00 -8.74462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71077e+04 -1.77062e+04 -1.16944e+05 3.16459e+04 -8.52985e+04 Temperature Pressure (bar) Constr. rmsd 3.25016e+02 1.10310e+02 1.88549e-04 DD step 4231999 load imb.: force 46.3% Step Time Lambda 4232000 84640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32453e+03 1.03630e+04 2.20331e+01 1.15750e+00 -8.76287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76780e+04 -1.80000e+04 -1.17596e+05 3.17135e+04 -8.58825e+04 Temperature Pressure (bar) Constr. rmsd 3.25711e+02 -1.14942e+02 1.95654e-04 DD step 4232999 load imb.: force 46.8% Step Time Lambda 4233000 84660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00250e+03 1.03241e+04 4.64427e+01 3.88110e+00 -8.72114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76751e+04 -1.79300e+04 -1.17440e+05 3.09716e+04 -8.64680e+04 Temperature Pressure (bar) Constr. rmsd 3.18091e+02 -8.91004e+01 1.97110e-04 DD step 4233999 load imb.: force 46.1% Step Time Lambda 4234000 84680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16578e+03 1.03010e+04 3.30645e+01 3.34663e+00 -8.70629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75731e+04 -1.78915e+04 -1.17024e+05 3.14156e+04 -8.56087e+04 Temperature Pressure (bar) Constr. rmsd 3.22651e+02 -4.40546e+01 2.04900e-04 DD step 4234999 load imb.: force 46.2% Step Time Lambda 4235000 84700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02942e+03 1.02313e+04 4.23296e+01 4.21409e+00 -8.71336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73246e+04 -1.76682e+04 -1.16819e+05 3.17821e+04 -8.50372e+04 Temperature Pressure (bar) Constr. rmsd 3.26415e+02 2.96598e+01 2.00025e-04 DD step 4235999 load imb.: force 43.4% Step Time Lambda 4236000 84720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34151e+03 1.03983e+04 5.29534e+01 4.16010e+00 -8.71785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77530e+04 -1.78032e+04 -1.16938e+05 3.12247e+04 -8.57131e+04 Temperature Pressure (bar) Constr. rmsd 3.20690e+02 -4.08834e+01 1.95723e-04 DD step 4236999 load imb.: force 43.2% Step Time Lambda 4237000 84740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99879e+03 1.02877e+04 4.80499e+01 1.09955e+01 -8.74377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77467e+04 -1.76109e+04 -1.17450e+05 3.09171e+04 -8.65327e+04 Temperature Pressure (bar) Constr. rmsd 3.17531e+02 2.73400e+01 1.82881e-04 DD step 4237999 load imb.: force 42.9% Step Time Lambda 4238000 84760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91238e+03 1.03805e+04 3.02678e+01 4.16264e+00 -8.76240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74265e+04 -1.76775e+04 -1.17401e+05 3.12326e+04 -8.61681e+04 Temperature Pressure (bar) Constr. rmsd 3.20772e+02 -2.69331e+01 1.91605e-04 DD step 4238999 load imb.: force 44.8% Step Time Lambda 4239000 84780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17928e+03 1.02306e+04 6.09356e+01 6.10772e+00 -8.76339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79038e+04 -1.78717e+04 -1.17933e+05 3.11273e+04 -8.68052e+04 Temperature Pressure (bar) Constr. rmsd 3.19691e+02 1.35212e+01 1.95369e-04 DD step 4239999 load imb.: force 43.8% Step Time Lambda 4240000 84800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25704e+03 1.04471e+04 2.43019e+01 2.02952e+00 -8.73503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82975e+04 -1.79864e+04 -1.17904e+05 3.10899e+04 -8.68137e+04 Temperature Pressure (bar) Constr. rmsd 3.19306e+02 4.69607e+01 2.05413e-04 DD step 4240999 load imb.: force 47.9% Step Time Lambda 4241000 84820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26678e+03 1.03662e+04 3.35524e+01 5.61018e+00 -8.73941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75327e+04 -1.77287e+04 -1.16983e+05 3.15271e+04 -8.54563e+04 Temperature Pressure (bar) Constr. rmsd 3.23796e+02 1.75605e+01 2.03695e-04 DD step 4241999 load imb.: force 45.9% Step Time Lambda 4242000 84840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19118e+03 1.02002e+04 3.80987e+01 1.25276e+01 -8.73135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71479e+04 -1.77151e+04 -1.16735e+05 3.10991e+04 -8.56355e+04 Temperature Pressure (bar) Constr. rmsd 3.19400e+02 3.89140e+01 1.93100e-04 DD step 4242999 load imb.: force 42.9% Step Time Lambda 4243000 84860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96217e+03 1.02099e+04 2.57522e+01 4.90924e+00 -8.73029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73523e+04 -1.79202e+04 -1.17373e+05 3.17724e+04 -8.56002e+04 Temperature Pressure (bar) Constr. rmsd 3.26316e+02 8.53288e+00 2.10615e-04 DD step 4243999 load imb.: force 44.3% Step Time Lambda 4244000 84880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88944e+03 1.03371e+04 3.95299e+01 6.03171e+00 -8.64675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76700e+04 -1.77292e+04 -1.16595e+05 3.14387e+04 -8.51558e+04 Temperature Pressure (bar) Constr. rmsd 3.22889e+02 1.99917e+01 2.02289e-04 DD step 4244999 load imb.: force 44.5% Step Time Lambda 4245000 84900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24992e+03 1.05263e+04 2.26691e+01 5.00161e+00 -8.74164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77996e+04 -1.79158e+04 -1.17328e+05 3.14344e+04 -8.58935e+04 Temperature Pressure (bar) Constr. rmsd 3.22844e+02 -2.65957e+01 1.94323e-04 DD step 4245999 load imb.: force 45.3% Step Time Lambda 4246000 84920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17586e+03 1.01340e+04 5.24665e+01 3.94547e+00 -8.79251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75005e+04 -1.78530e+04 -1.17912e+05 3.09535e+04 -8.69588e+04 Temperature Pressure (bar) Constr. rmsd 3.17906e+02 -1.28989e+01 1.90033e-04 DD step 4246999 load imb.: force 44.7% Step Time Lambda 4247000 84940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20777e+03 1.04450e+04 2.71784e+01 1.07604e+01 -8.73188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74018e+04 -1.79036e+04 -1.16933e+05 3.11512e+04 -8.57822e+04 Temperature Pressure (bar) Constr. rmsd 3.19936e+02 -4.97935e+01 2.02965e-04 DD step 4247999 load imb.: force 45.6% Step Time Lambda 4248000 84960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11495e+03 1.03762e+04 5.03387e+01 2.85605e+00 -8.75365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77345e+04 -1.79334e+04 -1.17660e+05 3.11028e+04 -8.65571e+04 Temperature Pressure (bar) Constr. rmsd 3.19439e+02 -3.68279e+01 1.93311e-04 DD step 4248999 load imb.: force 47.7% Step Time Lambda 4249000 84980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16889e+03 1.03663e+04 3.96146e+01 1.29569e+00 -8.73878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71378e+04 -1.79299e+04 -1.16879e+05 3.15556e+04 -8.53238e+04 Temperature Pressure (bar) Constr. rmsd 3.24089e+02 1.48704e+00 2.03574e-04 DD step 4249999 load imb.: force 46.0% Step Time Lambda 4250000 85000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26417e+03 1.02606e+04 3.28441e+01 8.14494e+00 -8.71788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71683e+04 -1.76847e+04 -1.16466e+05 3.14146e+04 -8.50515e+04 Temperature Pressure (bar) Constr. rmsd 3.22641e+02 -5.65106e+01 2.09126e-04 DD step 4250999 load imb.: force 47.9% Step Time Lambda 4251000 85020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82676e+03 1.01471e+04 2.89691e+01 5.45905e+00 -8.75108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73375e+04 -1.77862e+04 -1.17626e+05 3.08623e+04 -8.67639e+04 Temperature Pressure (bar) Constr. rmsd 3.16969e+02 -9.29253e+00 1.85076e-04 DD step 4251999 load imb.: force 43.8% Step Time Lambda 4252000 85040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12792e+03 1.03146e+04 4.36822e+01 9.85073e+00 -8.73917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69610e+04 -1.77407e+04 -1.16597e+05 3.11658e+04 -8.54317e+04 Temperature Pressure (bar) Constr. rmsd 3.20085e+02 -4.18561e+00 2.05359e-04 DD step 4252999 load imb.: force 45.1% Step Time Lambda 4253000 85060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11532e+03 1.01642e+04 4.62500e+01 2.44814e+00 -8.75010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81955e+04 -1.77479e+04 -1.18116e+05 3.12646e+04 -8.68515e+04 Temperature Pressure (bar) Constr. rmsd 3.21100e+02 1.07062e+01 1.91367e-04 DD step 4253999 load imb.: force 44.5% Step Time Lambda 4254000 85080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29420e+03 1.01814e+04 3.65058e+01 2.83525e+00 -8.72359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72892e+04 -1.77733e+04 -1.16783e+05 3.11682e+04 -8.56153e+04 Temperature Pressure (bar) Constr. rmsd 3.20110e+02 3.87707e+01 1.99244e-04 DD step 4254999 load imb.: force 43.3% Step Time Lambda 4255000 85100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24095e+03 1.02623e+04 4.14590e+01 1.64014e+00 -8.77703e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74889e+04 -1.76648e+04 -1.17378e+05 3.11443e+04 -8.62333e+04 Temperature Pressure (bar) Constr. rmsd 3.19865e+02 -3.19741e+01 1.96790e-04 DD step 4255999 load imb.: force 44.1% Step Time Lambda 4256000 85120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02932e+03 1.01558e+04 4.17569e+01 8.81036e+00 -8.72386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75307e+04 -1.77236e+04 -1.17257e+05 3.07815e+04 -8.64759e+04 Temperature Pressure (bar) Constr. rmsd 3.16139e+02 -5.08217e+01 2.01724e-04 DD step 4256999 load imb.: force 51.2% Step Time Lambda 4257000 85140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23143e+03 1.03643e+04 1.96056e+01 7.53629e+00 -8.70737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76852e+04 -1.78815e+04 -1.17018e+05 3.15560e+04 -8.54616e+04 Temperature Pressure (bar) Constr. rmsd 3.24093e+02 -9.50969e+01 1.95584e-04 DD step 4257999 load imb.: force 47.4% Step Time Lambda 4258000 85160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15029e+03 1.04729e+04 3.42991e+01 3.10016e+00 -8.74976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76870e+04 -1.78267e+04 -1.17351e+05 3.14334e+04 -8.59173e+04 Temperature Pressure (bar) Constr. rmsd 3.22834e+02 -6.47588e+01 1.93615e-04 DD step 4258999 load imb.: force 44.8% Step Time Lambda 4259000 85180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13379e+03 1.02375e+04 6.86380e+01 4.07237e+00 -8.71820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75280e+04 -1.78167e+04 -1.17083e+05 3.13659e+04 -8.57169e+04 Temperature Pressure (bar) Constr. rmsd 3.22141e+02 5.72192e-01 2.01883e-04 DD step 4259999 load imb.: force 43.2% Step Time Lambda 4260000 85200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17548e+03 1.03860e+04 3.22808e+01 1.73355e+00 -8.77486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77738e+04 -1.78415e+04 -1.17768e+05 3.16620e+04 -8.61064e+04 Temperature Pressure (bar) Constr. rmsd 3.25182e+02 7.55769e+01 1.98291e-04 DD step 4260999 load imb.: force 49.7% Step Time Lambda 4261000 85220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06966e+03 1.01828e+04 4.07486e+01 5.57090e+00 -8.72918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76378e+04 -1.77177e+04 -1.17348e+05 3.12221e+04 -8.61264e+04 Temperature Pressure (bar) Constr. rmsd 3.20663e+02 -2.64793e+00 1.92006e-04 DD step 4261999 load imb.: force 46.0% Step Time Lambda 4262000 85240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94465e+03 1.02844e+04 3.86673e+01 8.26594e+00 -8.77308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73079e+04 -1.77581e+04 -1.17521e+05 3.09784e+04 -8.65423e+04 Temperature Pressure (bar) Constr. rmsd 3.18161e+02 -5.47417e+01 1.92356e-04 DD step 4262999 load imb.: force 45.6% Step Time Lambda 4263000 85260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24301e+03 1.02213e+04 4.26034e+01 3.74746e+00 -8.75199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74868e+04 -1.78175e+04 -1.17314e+05 3.10989e+04 -8.62147e+04 Temperature Pressure (bar) Constr. rmsd 3.19398e+02 -5.60465e+01 2.05752e-04 DD step 4263999 load imb.: force 45.1% Step Time Lambda 4264000 85280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22111e+03 1.01562e+04 4.02053e+01 2.30006e+00 -8.73810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79921e+04 -1.79592e+04 -1.17912e+05 3.11675e+04 -8.67450e+04 Temperature Pressure (bar) Constr. rmsd 3.20103e+02 -3.70291e-01 1.97958e-04 DD step 4264999 load imb.: force 46.3% Step Time Lambda 4265000 85300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96666e+03 1.02565e+04 4.09015e+01 3.34468e+00 -8.76473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74455e+04 -1.77774e+04 -1.17603e+05 3.10074e+04 -8.65954e+04 Temperature Pressure (bar) Constr. rmsd 3.18459e+02 -1.05046e+00 1.89619e-04 DD step 4265999 load imb.: force 43.0% Step Time Lambda 4266000 85320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26964e+03 1.04438e+04 3.80014e+01 3.43862e+00 -8.76512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73353e+04 -1.77392e+04 -1.16971e+05 3.12766e+04 -8.56942e+04 Temperature Pressure (bar) Constr. rmsd 3.21224e+02 -8.24464e+00 1.98027e-04 DD step 4266999 load imb.: force 44.0% Step Time Lambda 4267000 85340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27270e+03 1.03730e+04 2.55568e+01 5.70394e+00 -8.77083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75701e+04 -1.79401e+04 -1.17542e+05 3.11767e+04 -8.63649e+04 Temperature Pressure (bar) Constr. rmsd 3.20197e+02 1.71800e+01 1.81115e-04 DD step 4267999 load imb.: force 49.7% Step Time Lambda 4268000 85360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14300e+03 1.02868e+04 4.19943e+01 7.20041e+00 -8.73470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77868e+04 -1.78643e+04 -1.17519e+05 3.10600e+04 -8.64590e+04 Temperature Pressure (bar) Constr. rmsd 3.18999e+02 9.20162e+00 1.92890e-04 DD step 4268999 load imb.: force 43.8% Step Time Lambda 4269000 85380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39117e+03 1.01582e+04 3.00008e+01 9.46478e+00 -8.73247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70506e+04 -1.78676e+04 -1.16654e+05 3.16368e+04 -8.50173e+04 Temperature Pressure (bar) Constr. rmsd 3.24923e+02 -2.75068e+01 1.89868e-04 DD step 4269999 load imb.: force 45.0% Step Time Lambda 4270000 85400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11655e+03 1.03985e+04 4.37177e+01 3.81336e+00 -8.72570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77605e+04 -1.79615e+04 -1.17416e+05 3.16327e+04 -8.57838e+04 Temperature Pressure (bar) Constr. rmsd 3.24880e+02 -1.18627e+02 2.08414e-04 DD step 4270999 load imb.: force 42.9% Step Time Lambda 4271000 85420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93160e+03 1.00586e+04 4.36657e+01 7.61573e+00 -8.76351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72701e+04 -1.78179e+04 -1.17682e+05 3.15946e+04 -8.60870e+04 Temperature Pressure (bar) Constr. rmsd 3.24490e+02 4.77963e+01 1.95705e-04 DD step 4271999 load imb.: force 50.8% Step Time Lambda 4272000 85440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95561e+03 1.04649e+04 2.52652e+01 3.80191e+00 -8.69247e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81349e+04 -1.79898e+04 -1.17600e+05 3.08591e+04 -8.67407e+04 Temperature Pressure (bar) Constr. rmsd 3.16936e+02 1.18325e+01 1.91735e-04 DD step 4272999 load imb.: force 44.6% Step Time Lambda 4273000 85460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11555e+03 1.02922e+04 3.23688e+01 4.04480e+00 -8.72512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75036e+04 -1.77904e+04 -1.17101e+05 3.15653e+04 -8.55358e+04 Temperature Pressure (bar) Constr. rmsd 3.24189e+02 8.93831e+01 1.86434e-04 DD step 4273999 load imb.: force 45.2% Step Time Lambda 4274000 85480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08320e+03 1.04451e+04 4.02790e+01 1.81332e+00 -8.75413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80599e+04 -1.78147e+04 -1.17845e+05 3.16940e+04 -8.61515e+04 Temperature Pressure (bar) Constr. rmsd 3.25511e+02 4.39867e+01 1.96691e-04 DD step 4274999 load imb.: force 47.4% Step Time Lambda 4275000 85500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20049e+03 1.02786e+04 2.53058e+01 9.71033e+00 -8.77238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80434e+04 -1.79519e+04 -1.18205e+05 3.10713e+04 -8.71336e+04 Temperature Pressure (bar) Constr. rmsd 3.19116e+02 -2.15903e+01 1.88064e-04 DD step 4275999 load imb.: force 42.8% Step Time Lambda 4276000 85520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01648e+03 1.04544e+04 2.03335e+01 5.01964e+00 -8.75314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81110e+04 -1.79005e+04 -1.18047e+05 3.13780e+04 -8.66686e+04 Temperature Pressure (bar) Constr. rmsd 3.22265e+02 5.42765e+01 1.99582e-04 DD step 4276999 load imb.: force 46.0% Step Time Lambda 4277000 85540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20607e+03 1.03053e+04 3.77267e+01 3.21000e+00 -8.72387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71636e+04 -1.78622e+04 -1.16712e+05 3.11538e+04 -8.55584e+04 Temperature Pressure (bar) Constr. rmsd 3.19963e+02 -4.86274e+01 2.02291e-04 DD step 4277999 load imb.: force 45.5% Step Time Lambda 4278000 85560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98092e+03 1.04615e+04 2.94727e+01 6.85505e+00 -8.71039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79746e+04 -1.79031e+04 -1.17503e+05 3.11168e+04 -8.63861e+04 Temperature Pressure (bar) Constr. rmsd 3.19583e+02 3.08023e+01 1.94087e-04 DD step 4278999 load imb.: force 43.3% Step Time Lambda 4279000 85580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22269e+03 1.05144e+04 2.81054e+01 1.12990e+01 -8.68246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82328e+04 -1.79466e+04 -1.17228e+05 3.10008e+04 -8.62267e+04 Temperature Pressure (bar) Constr. rmsd 3.18391e+02 4.09760e+00 1.81328e-04 DD step 4279999 load imb.: force 42.8% Step Time Lambda 4280000 85600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00273e+03 1.01303e+04 4.79059e+01 2.54084e+00 -8.75617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72455e+04 -1.75847e+04 -1.17208e+05 3.13883e+04 -8.58201e+04 Temperature Pressure (bar) Constr. rmsd 3.22370e+02 1.21067e+02 2.00099e-04 DD step 4280999 load imb.: force 41.9% Step Time Lambda 4281000 85620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95414e+03 1.02963e+04 2.84709e+01 5.00887e+00 -8.77725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75645e+04 -1.76841e+04 -1.17737e+05 3.10100e+04 -8.67272e+04 Temperature Pressure (bar) Constr. rmsd 3.18486e+02 -1.10672e+02 1.94639e-04 DD step 4281999 load imb.: force 49.5% Step Time Lambda 4282000 85640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29300e+03 1.00988e+04 3.30631e+01 7.81336e+00 -8.74601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70920e+04 -1.77990e+04 -1.16918e+05 3.10758e+04 -8.58426e+04 Temperature Pressure (bar) Constr. rmsd 3.19161e+02 3.59568e+01 1.84345e-04 DD step 4282999 load imb.: force 40.8% Step Time Lambda 4283000 85660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26533e+03 1.01405e+04 1.99026e+01 2.42109e+00 -8.77346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74553e+04 -1.78410e+04 -1.17603e+05 3.13439e+04 -8.62588e+04 Temperature Pressure (bar) Constr. rmsd 3.21915e+02 8.42118e+01 1.95872e-04 DD step 4283999 load imb.: force 47.6% Step Time Lambda 4284000 85680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94629e+03 1.01956e+04 3.60081e+01 1.20311e+00 -8.78000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74244e+04 -1.78194e+04 -1.17865e+05 3.12887e+04 -8.65760e+04 Temperature Pressure (bar) Constr. rmsd 3.21348e+02 2.35125e+01 2.02321e-04 DD step 4284999 load imb.: force 41.4% Step Time Lambda 4285000 85700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97717e+03 1.01579e+04 4.01899e+01 2.61150e+00 -8.71513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77876e+04 -1.77185e+04 -1.17480e+05 3.15193e+04 -8.59602e+04 Temperature Pressure (bar) Constr. rmsd 3.23716e+02 4.20707e+01 1.89329e-04 DD step 4285999 load imb.: force 43.4% Step Time Lambda 4286000 85720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17568e+03 1.01859e+04 3.39966e+01 2.74640e+00 -8.75635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78944e+04 -1.78135e+04 -1.17873e+05 3.06490e+04 -8.72241e+04 Temperature Pressure (bar) Constr. rmsd 3.14778e+02 5.95061e+01 2.05103e-04 DD step 4286999 load imb.: force 43.7% Step Time Lambda 4287000 85740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99875e+03 1.03116e+04 2.12883e+01 3.42140e+00 -8.73698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76851e+04 -1.77584e+04 -1.17478e+05 3.09404e+04 -8.65378e+04 Temperature Pressure (bar) Constr. rmsd 3.17770e+02 -3.78154e+01 1.85409e-04 DD step 4287999 load imb.: force 41.4% Step Time Lambda 4288000 85760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93577e+03 1.03768e+04 2.43187e+01 3.16535e+00 -8.74403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80203e+04 -1.77783e+04 -1.17899e+05 3.18504e+04 -8.60484e+04 Temperature Pressure (bar) Constr. rmsd 3.27117e+02 1.23802e+02 2.09639e-04 DD step 4288999 load imb.: force 45.1% Step Time Lambda 4289000 85780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96018e+03 1.01187e+04 3.54625e+01 1.19172e+00 -8.78443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72103e+04 -1.77689e+04 -1.17708e+05 3.16315e+04 -8.60765e+04 Temperature Pressure (bar) Constr. rmsd 3.24869e+02 4.62216e+01 1.99488e-04 DD step 4289999 load imb.: force 44.7% Step Time Lambda 4290000 85800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17687e+03 1.03281e+04 2.24243e+01 4.21674e+00 -8.75448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75085e+04 -1.80404e+04 -1.17562e+05 3.13134e+04 -8.62487e+04 Temperature Pressure (bar) Constr. rmsd 3.21601e+02 -3.27951e+01 2.04703e-04 DD step 4290999 load imb.: force 45.6% Step Time Lambda 4291000 85820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25271e+03 1.04953e+04 2.95206e+01 5.01021e-01 -8.82174e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81029e+04 -1.80300e+04 -1.18572e+05 3.09205e+04 -8.76518e+04 Temperature Pressure (bar) Constr. rmsd 3.17566e+02 6.75770e+01 1.80230e-04 DD step 4291999 load imb.: force 40.8% Step Time Lambda 4292000 85840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13319e+03 1.00815e+04 3.11178e+01 1.03290e+01 -8.76324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68312e+04 -1.78953e+04 -1.17103e+05 3.14453e+04 -8.56574e+04 Temperature Pressure (bar) Constr. rmsd 3.22956e+02 -5.34600e+01 2.01409e-04 DD step 4292999 load imb.: force 43.6% Step Time Lambda 4293000 85860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91371e+03 1.04303e+04 5.64010e+01 8.14905e+00 -8.73504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74031e+04 -1.77104e+04 -1.17055e+05 3.11920e+04 -8.58633e+04 Temperature Pressure (bar) Constr. rmsd 3.20355e+02 2.83793e+01 1.91436e-04 DD step 4293999 load imb.: force 41.0% Step Time Lambda 4294000 85880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24509e+03 1.02725e+04 2.93532e+01 4.10802e+00 -8.69680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73932e+04 -1.76904e+04 -1.16501e+05 3.11988e+04 -8.53018e+04 Temperature Pressure (bar) Constr. rmsd 3.20424e+02 3.52717e+01 1.96275e-04 DD step 4294999 load imb.: force 44.0% Step Time Lambda 4295000 85900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27654e+03 1.02407e+04 3.30905e+01 4.34299e+00 -8.70173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76206e+04 -1.78306e+04 -1.16914e+05 3.11170e+04 -8.57968e+04 Temperature Pressure (bar) Constr. rmsd 3.19584e+02 2.06486e+01 1.87557e-04 DD step 4295999 load imb.: force 42.9% Step Time Lambda 4296000 85920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06702e+03 1.02380e+04 4.11772e+01 9.59463e+00 -8.73972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75172e+04 -1.78005e+04 -1.17359e+05 3.15663e+04 -8.57928e+04 Temperature Pressure (bar) Constr. rmsd 3.24199e+02 1.08372e+02 1.89908e-04 DD step 4296999 load imb.: force 46.1% Step Time Lambda 4297000 85940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03821e+03 1.03309e+04 2.63954e+01 4.91826e+00 -8.70774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77616e+04 -1.76835e+04 -1.17122e+05 3.10392e+04 -8.60828e+04 Temperature Pressure (bar) Constr. rmsd 3.18785e+02 -1.84272e+01 2.09134e-04 DD step 4297999 load imb.: force 49.5% Step Time Lambda 4298000 85960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13421e+03 1.01983e+04 4.86234e+01 1.13262e+00 -8.74465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81166e+04 -1.79990e+04 -1.18180e+05 3.13322e+04 -8.68477e+04 Temperature Pressure (bar) Constr. rmsd 3.21795e+02 1.26427e+01 1.95129e-04 DD step 4298999 load imb.: force 41.3% Step Time Lambda 4299000 85980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38671e+03 1.04247e+04 2.20432e+01 3.85070e+00 -8.75972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76662e+04 -1.79453e+04 -1.17371e+05 3.11484e+04 -8.62231e+04 Temperature Pressure (bar) Constr. rmsd 3.19907e+02 8.31800e+01 1.83687e-04 DD step 4299999 load imb.: force 44.8% Step Time Lambda 4300000 86000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09486e+03 1.04797e+04 3.59334e+01 2.71480e+00 -8.74108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77549e+04 -1.79766e+04 -1.17529e+05 3.09289e+04 -8.66002e+04 Temperature Pressure (bar) Constr. rmsd 3.17652e+02 3.22961e+01 1.93383e-04 DD step 4300999 load imb.: force 44.3% Step Time Lambda 4301000 86020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19240e+03 1.02711e+04 2.50951e+01 6.96103e+00 -8.81812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80070e+04 -1.78422e+04 -1.18535e+05 3.08921e+04 -8.76427e+04 Temperature Pressure (bar) Constr. rmsd 3.17275e+02 1.28125e+02 2.01548e-04 DD step 4301999 load imb.: force 46.2% Step Time Lambda 4302000 86040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37980e+03 1.01756e+04 3.91923e+01 6.12275e+00 -8.75012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73719e+04 -1.81128e+04 -1.17385e+05 3.14601e+04 -8.59250e+04 Temperature Pressure (bar) Constr. rmsd 3.23108e+02 1.39942e+01 2.00295e-04 DD step 4302999 load imb.: force 43.9% Step Time Lambda 4303000 86060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08497e+03 1.02331e+04 2.67635e+01 3.45648e+00 -8.79117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73849e+04 -1.79810e+04 -1.17929e+05 3.15216e+04 -8.64076e+04 Temperature Pressure (bar) Constr. rmsd 3.23740e+02 7.56155e+00 1.97282e-04 DD step 4303999 load imb.: force 44.3% Step Time Lambda 4304000 86080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88931e+03 1.04929e+04 3.38321e+01 1.04863e+01 -8.76768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80273e+04 -1.79879e+04 -1.18266e+05 3.11073e+04 -8.71583e+04 Temperature Pressure (bar) Constr. rmsd 3.19484e+02 -2.91402e+01 1.95030e-04 DD step 4304999 load imb.: force 46.2% Step Time Lambda 4305000 86100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06656e+03 1.04778e+04 4.54899e+01 2.58955e+00 -8.72029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78560e+04 -1.78610e+04 -1.17327e+05 3.21311e+04 -8.51964e+04 Temperature Pressure (bar) Constr. rmsd 3.29999e+02 5.65104e+01 1.97843e-04 DD step 4305999 load imb.: force 45.3% Step Time Lambda 4306000 86120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09576e+03 1.03517e+04 3.19418e+01 4.05864e+00 -8.68184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76632e+04 -1.77260e+04 -1.16724e+05 3.12030e+04 -8.55211e+04 Temperature Pressure (bar) Constr. rmsd 3.20467e+02 -1.08047e+02 1.95388e-04 Writing checkpoint, step 4306690 at Tue Dec 2 17:52:06 2014 DD step 4306999 load imb.: force 50.2% Step Time Lambda 4307000 86140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27179e+03 1.03269e+04 3.48839e+01 9.56123e+00 -8.73420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73056e+04 -1.79860e+04 -1.16990e+05 3.06787e+04 -8.63116e+04 Temperature Pressure (bar) Constr. rmsd 3.15083e+02 -1.32008e+01 1.82041e-04 DD step 4307999 load imb.: force 50.2% Step Time Lambda 4308000 86160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98159e+03 1.03154e+04 3.66870e+01 6.69374e+00 -8.75827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74830e+04 -1.78296e+04 -1.17555e+05 3.13176e+04 -8.62373e+04 Temperature Pressure (bar) Constr. rmsd 3.21645e+02 -2.67791e+00 1.89691e-04 DD step 4308999 load imb.: force 44.5% Step Time Lambda 4309000 86180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26953e+03 1.00748e+04 3.98414e+01 7.01861e+00 -8.75488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74523e+04 -1.77948e+04 -1.17405e+05 3.07651e+04 -8.66396e+04 Temperature Pressure (bar) Constr. rmsd 3.15971e+02 5.17593e-01 1.86223e-04 DD step 4309999 load imb.: force 46.3% Step Time Lambda 4310000 86200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04889e+03 1.02223e+04 3.47709e+01 8.43031e+00 -8.70451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74820e+04 -1.77499e+04 -1.16963e+05 3.15186e+04 -8.54440e+04 Temperature Pressure (bar) Constr. rmsd 3.23708e+02 1.02085e+02 1.98898e-04 DD step 4310999 load imb.: force 42.9% Step Time Lambda 4311000 86220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12374e+03 1.04067e+04 5.03120e+01 6.28913e+00 -8.67268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76476e+04 -1.79417e+04 -1.16729e+05 3.10777e+04 -8.56513e+04 Temperature Pressure (bar) Constr. rmsd 3.19181e+02 -1.80475e+01 1.91694e-04 DD step 4311999 load imb.: force 45.1% Step Time Lambda 4312000 86240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94019e+03 1.02610e+04 3.71987e+01 3.34060e+00 -8.75397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75452e+04 -1.78120e+04 -1.17655e+05 3.12505e+04 -8.64047e+04 Temperature Pressure (bar) Constr. rmsd 3.20956e+02 8.29527e+00 1.98641e-04 DD step 4312999 load imb.: force 43.8% Step Time Lambda 4313000 86260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08256e+03 1.02879e+04 3.83486e+01 5.36061e+00 -8.78320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80564e+04 -1.78549e+04 -1.18329e+05 3.11844e+04 -8.71448e+04 Temperature Pressure (bar) Constr. rmsd 3.20277e+02 -1.50881e+00 1.96817e-04 DD step 4313999 load imb.: force 43.1% Step Time Lambda 4314000 86280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13979e+03 1.06237e+04 3.06717e+01 1.03275e+01 -8.71279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75718e+04 -1.79335e+04 -1.16829e+05 3.09511e+04 -8.58775e+04 Temperature Pressure (bar) Constr. rmsd 3.17880e+02 -2.12382e+01 1.88580e-04 DD step 4314999 load imb.: force 51.4% Step Time Lambda 4315000 86300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93309e+03 1.03451e+04 4.68260e+01 6.52567e+00 -8.70596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73702e+04 -1.77131e+04 -1.16811e+05 3.13761e+04 -8.54354e+04 Temperature Pressure (bar) Constr. rmsd 3.22245e+02 4.34845e+01 2.07499e-04 DD step 4315999 load imb.: force 46.7% Step Time Lambda 4316000 86320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18389e+03 1.01401e+04 3.99443e+01 5.36502e+00 -8.79833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73257e+04 -1.78273e+04 -1.17767e+05 3.07645e+04 -8.70025e+04 Temperature Pressure (bar) Constr. rmsd 3.15964e+02 4.13328e+01 1.82452e-04 DD step 4316999 load imb.: force 43.7% Step Time Lambda 4317000 86340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06533e+03 1.06360e+04 3.41654e+01 3.05798e+00 -8.71524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76717e+04 -1.80121e+04 -1.17098e+05 3.17269e+04 -8.53707e+04 Temperature Pressure (bar) Constr. rmsd 3.25849e+02 -6.35219e+01 2.10675e-04 DD step 4317999 load imb.: force 47.4% Step Time Lambda 4318000 86360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21183e+03 1.03596e+04 4.51631e+01 6.70841e+00 -8.70194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75481e+04 -1.77533e+04 -1.16697e+05 3.11906e+04 -8.55069e+04 Temperature Pressure (bar) Constr. rmsd 3.20340e+02 3.30093e+01 1.97869e-04 DD step 4318999 load imb.: force 45.6% Step Time Lambda 4319000 86380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07881e+03 1.02350e+04 3.52019e+01 4.20922e+00 -8.75011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68863e+04 -1.75742e+04 -1.16608e+05 3.14816e+04 -8.51268e+04 Temperature Pressure (bar) Constr. rmsd 3.23329e+02 -5.50700e+01 1.95596e-04 DD step 4319999 load imb.: force 44.3% Step Time Lambda 4320000 86400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23952e+03 1.00019e+04 2.49853e+01 6.17110e+00 -8.77991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72962e+04 -1.78160e+04 -1.17639e+05 3.11626e+04 -8.64761e+04 Temperature Pressure (bar) Constr. rmsd 3.20052e+02 -3.92753e+01 1.92221e-04 DD step 4320999 load imb.: force 47.4% Step Time Lambda 4321000 86420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05429e+03 1.01222e+04 3.65356e+01 9.49064e+00 -8.71548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71696e+04 -1.78457e+04 -1.16948e+05 3.12624e+04 -8.56851e+04 Temperature Pressure (bar) Constr. rmsd 3.21078e+02 -1.70275e+01 1.92134e-04 DD step 4321999 load imb.: force 43.5% Step Time Lambda 4322000 86440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26138e+03 1.03974e+04 3.47655e+01 2.95588e+00 -8.73931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78370e+04 -1.80717e+04 -1.17605e+05 3.10200e+04 -8.65854e+04 Temperature Pressure (bar) Constr. rmsd 3.18588e+02 -3.19217e+01 1.89747e-04 DD step 4322999 load imb.: force 43.8% Step Time Lambda 4323000 86460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86536e+03 1.02725e+04 5.09079e+01 2.68325e+00 -8.68278e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77309e+04 -1.77321e+04 -1.17099e+05 3.16611e+04 -8.54382e+04 Temperature Pressure (bar) Constr. rmsd 3.25173e+02 7.14418e+01 1.93191e-04 DD step 4323999 load imb.: force 45.0% Step Time Lambda 4324000 86480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09597e+03 1.03099e+04 4.12432e+01 1.09818e+01 -8.77923e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76606e+04 -1.78426e+04 -1.17837e+05 3.12248e+04 -8.66126e+04 Temperature Pressure (bar) Constr. rmsd 3.20691e+02 6.59642e+01 2.01610e-04 DD step 4324999 load imb.: force 46.4% Step Time Lambda 4325000 86500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85553e+03 1.01745e+04 3.54431e+01 4.66291e+00 -8.75146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70117e+04 -1.76598e+04 -1.17116e+05 3.06983e+04 -8.64175e+04 Temperature Pressure (bar) Constr. rmsd 3.15284e+02 6.71760e+01 1.82475e-04 DD step 4325999 load imb.: force 44.6% Step Time Lambda 4326000 86520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18115e+03 1.02832e+04 4.35544e+01 1.43753e+01 -8.74678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75101e+04 -1.78199e+04 -1.17275e+05 3.10544e+04 -8.62210e+04 Temperature Pressure (bar) Constr. rmsd 3.18942e+02 -2.27354e+01 1.74052e-04 DD step 4326999 load imb.: force 47.0% Step Time Lambda 4327000 86540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96297e+03 1.04847e+04 2.39035e+01 6.02203e+00 -8.74395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77447e+04 -1.79427e+04 -1.17649e+05 3.07851e+04 -8.68643e+04 Temperature Pressure (bar) Constr. rmsd 3.16175e+02 -3.78053e+01 1.84815e-04 DD step 4327999 load imb.: force 44.8% Step Time Lambda 4328000 86560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04913e+03 1.03177e+04 4.33272e+01 3.38680e+00 -8.79268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72953e+04 -1.78864e+04 -1.17695e+05 3.16550e+04 -8.60399e+04 Temperature Pressure (bar) Constr. rmsd 3.25110e+02 -5.22748e+00 1.97501e-04 DD step 4328999 load imb.: force 43.7% Step Time Lambda 4329000 86580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04670e+03 1.03125e+04 2.54908e+01 4.90371e+00 -8.72870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77127e+04 -1.77787e+04 -1.17389e+05 3.10146e+04 -8.63741e+04 Temperature Pressure (bar) Constr. rmsd 3.18533e+02 -4.92940e+01 1.78387e-04 DD step 4329999 load imb.: force 43.6% Step Time Lambda 4330000 86600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25550e+03 1.00905e+04 2.80501e+01 5.74306e+00 -8.78953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74807e+04 -1.76927e+04 -1.17689e+05 3.11330e+04 -8.65560e+04 Temperature Pressure (bar) Constr. rmsd 3.19748e+02 6.54227e+01 1.83980e-04 DD step 4330999 load imb.: force 44.4% Step Time Lambda 4331000 86620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04648e+03 1.04043e+04 4.08130e+01 2.52310e+00 -8.70636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77666e+04 -1.78740e+04 -1.17210e+05 3.17030e+04 -8.55071e+04 Temperature Pressure (bar) Constr. rmsd 3.25603e+02 -2.19524e+01 2.03970e-04 DD step 4331999 load imb.: force 44.8% Step Time Lambda 4332000 86640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14379e+03 1.01980e+04 4.53826e+01 2.55329e+00 -8.75516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71287e+04 -1.76163e+04 -1.16907e+05 3.10299e+04 -8.58770e+04 Temperature Pressure (bar) Constr. rmsd 3.18690e+02 -8.36885e+01 2.15217e-04 DD step 4332999 load imb.: force 43.2% Step Time Lambda 4333000 86660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01935e+03 1.04012e+04 4.43653e+01 5.57044e+00 -8.79234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75380e+04 -1.77976e+04 -1.17788e+05 3.08720e+04 -8.69164e+04 Temperature Pressure (bar) Constr. rmsd 3.17068e+02 -5.40517e+00 1.79656e-04 DD step 4333999 load imb.: force 43.7% Step Time Lambda 4334000 86680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23897e+03 1.01778e+04 3.71618e+01 1.97427e+00 -8.77771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70356e+04 -1.77291e+04 -1.17086e+05 3.11501e+04 -8.59359e+04 Temperature Pressure (bar) Constr. rmsd 3.19924e+02 -6.58565e+01 1.83083e-04 DD step 4334999 load imb.: force 48.4% Step Time Lambda 4335000 86700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94216e+03 1.03980e+04 3.76715e+01 3.70827e+00 -8.76153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76910e+04 -1.78478e+04 -1.17773e+05 3.09496e+04 -8.68231e+04 Temperature Pressure (bar) Constr. rmsd 3.17865e+02 -1.02259e+02 2.01062e-04 DD step 4335999 load imb.: force 42.3% Step Time Lambda 4336000 86720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23084e+03 1.02671e+04 4.73691e+01 9.19569e+00 -8.75292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76663e+04 -1.78385e+04 -1.17480e+05 3.11376e+04 -8.63420e+04 Temperature Pressure (bar) Constr. rmsd 3.19796e+02 5.68749e+01 1.90858e-04 DD step 4336999 load imb.: force 48.1% Step Time Lambda 4337000 86740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13864e+03 1.05334e+04 2.67874e+01 1.55340e+00 -8.74117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79408e+04 -1.80331e+04 -1.17685e+05 3.15950e+04 -8.60903e+04 Temperature Pressure (bar) Constr. rmsd 3.24493e+02 2.50607e+01 1.87267e-04 DD step 4337999 load imb.: force 46.3% Step Time Lambda 4338000 86760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16370e+03 1.04158e+04 3.52484e+01 4.18694e+00 -8.69179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77483e+04 -1.79171e+04 -1.16964e+05 3.06801e+04 -8.62842e+04 Temperature Pressure (bar) Constr. rmsd 3.15098e+02 6.43373e+01 1.71240e-04 DD step 4338999 load imb.: force 47.3% Step Time Lambda 4339000 86780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99104e+03 1.01891e+04 2.13149e+01 6.29689e+00 -8.74479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70849e+04 -1.75827e+04 -1.16908e+05 3.07388e+04 -8.61688e+04 Temperature Pressure (bar) Constr. rmsd 3.15701e+02 2.66986e+01 1.89660e-04 DD step 4339999 load imb.: force 42.1% Step Time Lambda 4340000 86800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35837e+03 1.02833e+04 5.84507e+01 5.83916e+00 -8.72725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73496e+04 -1.78775e+04 -1.16794e+05 3.15644e+04 -8.52293e+04 Temperature Pressure (bar) Constr. rmsd 3.24180e+02 -9.14899e+01 1.98503e-04 DD step 4340999 load imb.: force 45.4% Step Time Lambda 4341000 86820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25355e+03 1.03377e+04 2.68703e+01 1.46960e+01 -8.76853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74579e+04 -1.78262e+04 -1.17337e+05 3.15245e+04 -8.58120e+04 Temperature Pressure (bar) Constr. rmsd 3.23770e+02 -7.09261e+00 2.00870e-04 DD step 4341999 load imb.: force 44.2% Step Time Lambda 4342000 86840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03896e+03 1.03400e+04 3.43010e+01 5.83821e+00 -8.74557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70613e+04 -1.78108e+04 -1.16909e+05 3.14264e+04 -8.54822e+04 Temperature Pressure (bar) Constr. rmsd 3.22762e+02 2.81628e+01 1.96774e-04 DD step 4342999 load imb.: force 44.3% Step Time Lambda 4343000 86860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83753e+03 1.02031e+04 3.81999e+01 1.93110e+01 -8.66515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71105e+04 -1.76641e+04 -1.16328e+05 3.07582e+04 -8.55698e+04 Temperature Pressure (bar) Constr. rmsd 3.15899e+02 4.62209e+01 1.90552e-04 DD step 4343999 load imb.: force 44.0% Step Time Lambda 4344000 86880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34043e+03 1.02450e+04 3.04257e+01 5.48045e+00 -8.74731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71876e+04 -1.76302e+04 -1.16670e+05 3.10032e+04 -8.56663e+04 Temperature Pressure (bar) Constr. rmsd 3.18416e+02 1.29189e+01 2.05053e-04 DD step 4344999 load imb.: force 42.9% Step Time Lambda 4345000 86900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16794e+03 1.05853e+04 1.51759e+01 4.19103e+00 -8.74037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79270e+04 -1.79292e+04 -1.17487e+05 3.11277e+04 -8.63596e+04 Temperature Pressure (bar) Constr. rmsd 3.19695e+02 2.32439e+01 1.93709e-04 DD step 4345999 load imb.: force 49.8% Step Time Lambda 4346000 86920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03363e+03 1.05208e+04 4.55515e+01 6.13066e+00 -8.78549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81107e+04 -1.78938e+04 -1.18253e+05 3.17650e+04 -8.64883e+04 Temperature Pressure (bar) Constr. rmsd 3.26240e+02 7.40936e+01 1.95639e-04 DD step 4346999 load imb.: force 42.5% Step Time Lambda 4347000 86940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10793e+03 1.03979e+04 2.89069e+01 1.08071e+01 -8.74179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80709e+04 -1.79233e+04 -1.17866e+05 3.13632e+04 -8.65033e+04 Temperature Pressure (bar) Constr. rmsd 3.22113e+02 7.17538e+01 1.96641e-04 DD step 4347999 load imb.: force 46.9% Step Time Lambda 4348000 86960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.75297e+03 1.03514e+04 4.74754e+01 9.78564e+00 -8.73401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74373e+04 -1.76458e+04 -1.17262e+05 3.09980e+04 -8.62635e+04 Temperature Pressure (bar) Constr. rmsd 3.18362e+02 1.17811e+01 1.95893e-04 DD step 4348999 load imb.: force 43.0% Step Time Lambda 4349000 86980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15996e+03 1.04183e+04 3.82363e+01 5.02125e+00 -8.77613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76920e+04 -1.78052e+04 -1.17637e+05 3.12340e+04 -8.64032e+04 Temperature Pressure (bar) Constr. rmsd 3.20786e+02 -2.53776e+01 1.88721e-04 DD step 4349999 load imb.: force 44.0% Step Time Lambda 4350000 87000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04156e+03 1.04274e+04 3.18072e+01 3.07399e+00 -8.74001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76809e+04 -1.80207e+04 -1.17598e+05 3.11230e+04 -8.64748e+04 Temperature Pressure (bar) Constr. rmsd 3.19646e+02 5.26917e+01 2.03643e-04 DD step 4350999 load imb.: force 46.5% Step Time Lambda 4351000 87020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09243e+03 1.01261e+04 3.86719e+01 2.83086e+00 -8.67114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70607e+04 -1.76823e+04 -1.16194e+05 3.16990e+04 -8.44954e+04 Temperature Pressure (bar) Constr. rmsd 3.25562e+02 -3.62286e+01 1.91477e-04 DD step 4351999 load imb.: force 51.1% Step Time Lambda 4352000 87040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80488e+03 1.03546e+04 5.76718e+01 6.12944e+00 -8.70641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73130e+04 -1.77875e+04 -1.16941e+05 3.11589e+04 -8.57825e+04 Temperature Pressure (bar) Constr. rmsd 3.20014e+02 2.17847e+01 2.02025e-04 DD step 4352999 load imb.: force 43.2% Step Time Lambda 4353000 87060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29463e+03 1.06168e+04 2.87203e+01 2.52991e+00 -8.75691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78039e+04 -1.80298e+04 -1.17460e+05 3.15593e+04 -8.59008e+04 Temperature Pressure (bar) Constr. rmsd 3.24127e+02 1.40259e+01 1.93683e-04 DD step 4353999 load imb.: force 43.0% Step Time Lambda 4354000 87080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17458e+03 1.01405e+04 3.13403e+01 2.64602e+00 -8.75855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71463e+04 -1.78166e+04 -1.17199e+05 3.11073e+04 -8.60920e+04 Temperature Pressure (bar) Constr. rmsd 3.19485e+02 2.75623e+01 1.96721e-04 DD step 4354999 load imb.: force 44.9% Step Time Lambda 4355000 87100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23584e+03 1.02968e+04 3.18642e+01 1.89855e+00 -8.77425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77825e+04 -1.78159e+04 -1.17774e+05 3.09203e+04 -8.68541e+04 Temperature Pressure (bar) Constr. rmsd 3.17564e+02 6.30625e+01 2.20907e-04 DD step 4355999 load imb.: force 47.6% Step Time Lambda 4356000 87120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91056e+03 1.02182e+04 2.22069e+01 1.71832e+00 -8.73406e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71446e+04 -1.77962e+04 -1.17129e+05 3.11540e+04 -8.59747e+04 Temperature Pressure (bar) Constr. rmsd 3.19964e+02 -7.20138e+01 1.83646e-04 DD step 4356999 load imb.: force 46.7% Step Time Lambda 4357000 87140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18993e+03 1.02839e+04 4.09215e+01 4.15417e+00 -8.76430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72512e+04 -1.78516e+04 -1.17227e+05 3.14580e+04 -8.57689e+04 Temperature Pressure (bar) Constr. rmsd 3.23087e+02 -5.74050e+01 2.10451e-04 DD step 4357999 load imb.: force 44.4% Step Time Lambda 4358000 87160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17653e+03 1.01245e+04 3.19056e+01 1.05363e+01 -8.72752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68703e+04 -1.78263e+04 -1.16628e+05 3.12704e+04 -8.53579e+04 Temperature Pressure (bar) Constr. rmsd 3.21160e+02 -4.75394e+01 1.86764e-04 DD step 4358999 load imb.: force 42.0% Step Time Lambda 4359000 87180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13230e+03 1.01843e+04 3.98070e+01 2.55529e+00 -8.74165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77387e+04 -1.79662e+04 -1.17762e+05 3.12155e+04 -8.65470e+04 Temperature Pressure (bar) Constr. rmsd 3.20596e+02 1.62017e+01 1.93179e-04 DD step 4359999 load imb.: force 45.0% Step Time Lambda 4360000 87200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11920e+03 1.03281e+04 2.88790e+01 1.71048e+00 -8.74398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73113e+04 -1.76821e+04 -1.16955e+05 3.14484e+04 -8.55069e+04 Temperature Pressure (bar) Constr. rmsd 3.22988e+02 8.43868e+01 1.81091e-04 DD step 4360999 load imb.: force 45.2% Step Time Lambda 4361000 87220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11421e+03 1.01941e+04 3.81856e+01 6.26118e+00 -8.77878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75929e+04 -1.77577e+04 -1.17786e+05 3.12445e+04 -8.65412e+04 Temperature Pressure (bar) Constr. rmsd 3.20893e+02 -6.13688e+01 2.00253e-04 DD step 4361999 load imb.: force 45.9% Step Time Lambda 4362000 87240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18565e+03 1.03177e+04 4.44068e+01 5.10771e+00 -8.75115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76007e+04 -1.76303e+04 -1.17190e+05 3.13703e+04 -8.58194e+04 Temperature Pressure (bar) Constr. rmsd 3.22186e+02 2.56903e+01 1.89371e-04 DD step 4362999 load imb.: force 44.3% Step Time Lambda 4363000 87260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14318e+03 1.03854e+04 3.94355e+01 6.21499e+00 -8.71371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74015e+04 -1.78782e+04 -1.16843e+05 3.09251e+04 -8.59175e+04 Temperature Pressure (bar) Constr. rmsd 3.17613e+02 -8.44667e+01 2.00331e-04 DD step 4363999 load imb.: force 42.9% Step Time Lambda 4364000 87280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88840e+03 1.02784e+04 3.88194e+01 7.37528e+00 -8.73180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71324e+04 -1.76462e+04 -1.16884e+05 3.13795e+04 -8.55041e+04 Temperature Pressure (bar) Constr. rmsd 3.22281e+02 9.00114e+01 1.89241e-04 DD step 4364999 load imb.: force 45.8% Step Time Lambda 4365000 87300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23267e+03 1.03311e+04 4.38493e+01 2.17869e+00 -8.73035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75746e+04 -1.79528e+04 -1.17221e+05 3.12033e+04 -8.60178e+04 Temperature Pressure (bar) Constr. rmsd 3.20471e+02 4.52625e+01 2.12079e-04 DD step 4365999 load imb.: force 41.7% Step Time Lambda 4366000 87320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07729e+03 1.03515e+04 3.87357e+01 4.20300e+00 -8.76136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76836e+04 -1.78887e+04 -1.17714e+05 3.14804e+04 -8.62336e+04 Temperature Pressure (bar) Constr. rmsd 3.23317e+02 5.73194e+01 2.04612e-04 DD step 4366999 load imb.: force 43.2% Step Time Lambda 4367000 87340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87495e+03 1.05524e+04 3.18004e+01 3.05413e+00 -8.74382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75550e+04 -1.76899e+04 -1.17221e+05 3.07669e+04 -8.64541e+04 Temperature Pressure (bar) Constr. rmsd 3.15989e+02 -2.35017e+01 1.90868e-04 DD step 4367999 load imb.: force 45.3% Step Time Lambda 4368000 87360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03414e+03 1.04196e+04 2.90981e+01 3.04855e+00 -8.73902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75561e+04 -1.78370e+04 -1.17297e+05 3.10808e+04 -8.62166e+04 Temperature Pressure (bar) Constr. rmsd 3.19213e+02 -4.14985e+00 1.87236e-04 DD step 4368999 load imb.: force 44.9% Step Time Lambda 4369000 87380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03181e+03 1.03901e+04 3.14444e+01 6.13792e+00 -8.72140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73688e+04 -1.78515e+04 -1.16975e+05 3.12198e+04 -8.57550e+04 Temperature Pressure (bar) Constr. rmsd 3.20640e+02 -6.04921e+01 1.97461e-04 DD step 4369999 load imb.: force 45.8% Step Time Lambda 4370000 87400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90714e+03 1.01772e+04 2.45007e+01 5.65832e+00 -8.67076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69781e+04 -1.76522e+04 -1.16223e+05 3.11333e+04 -8.50902e+04 Temperature Pressure (bar) Constr. rmsd 3.19752e+02 3.27605e+01 1.86007e-04 DD step 4370999 load imb.: force 47.4% Step Time Lambda 4371000 87420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37893e+03 1.03909e+04 4.50778e+01 4.72065e+00 -8.74056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70291e+04 -1.79068e+04 -1.16522e+05 3.14036e+04 -8.51183e+04 Temperature Pressure (bar) Constr. rmsd 3.22528e+02 -1.83555e+01 1.89735e-04 DD step 4371999 load imb.: force 43.2% Step Time Lambda 4372000 87440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12794e+03 1.02899e+04 2.05435e+01 1.32447e+00 -8.69099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76955e+04 -1.80108e+04 -1.17176e+05 3.12389e+04 -8.59375e+04 Temperature Pressure (bar) Constr. rmsd 3.20836e+02 -3.73289e+01 1.99141e-04 DD step 4372999 load imb.: force 45.4% Step Time Lambda 4373000 87460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20688e+03 1.02953e+04 3.17635e+01 4.48510e+00 -8.72369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74684e+04 -1.79410e+04 -1.17108e+05 3.13351e+04 -8.57727e+04 Temperature Pressure (bar) Constr. rmsd 3.21825e+02 6.36856e+01 2.03947e-04 DD step 4373999 load imb.: force 43.7% Step Time Lambda 4374000 87480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12837e+03 1.03759e+04 5.48806e+01 7.34947e+00 -8.71589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73931e+04 -1.79583e+04 -1.16944e+05 3.13621e+04 -8.55817e+04 Temperature Pressure (bar) Constr. rmsd 3.22102e+02 4.88092e+01 1.90329e-04 DD step 4374999 load imb.: force 43.6% Step Time Lambda 4375000 87500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82948e+03 1.02740e+04 3.26605e+01 2.45987e+00 -8.69330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73465e+04 -1.77350e+04 -1.16876e+05 3.09820e+04 -8.58940e+04 Temperature Pressure (bar) Constr. rmsd 3.18198e+02 -1.98643e+01 1.82186e-04 DD step 4375999 load imb.: force 42.8% Step Time Lambda 4376000 87520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00956e+03 1.03078e+04 3.67491e+01 2.51103e+00 -8.77420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70881e+04 -1.77313e+04 -1.17205e+05 3.16040e+04 -8.56008e+04 Temperature Pressure (bar) Constr. rmsd 3.24586e+02 7.19450e+01 1.92861e-04 DD step 4376999 load imb.: force 45.9% Step Time Lambda 4377000 87540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16006e+03 1.04410e+04 4.13595e+01 1.12646e+01 -8.73687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76988e+04 -1.79049e+04 -1.17319e+05 3.07035e+04 -8.66152e+04 Temperature Pressure (bar) Constr. rmsd 3.15337e+02 -7.60746e+01 1.76362e-04 DD step 4377999 load imb.: force 40.9% Step Time Lambda 4378000 87560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31423e+03 1.02319e+04 4.46274e+01 5.83965e+00 -8.79184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74288e+04 -1.78722e+04 -1.17623e+05 3.13065e+04 -8.63163e+04 Temperature Pressure (bar) Constr. rmsd 3.21530e+02 -3.73794e+01 1.99314e-04 DD step 4378999 load imb.: force 47.7% Step Time Lambda 4379000 87580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94965e+03 1.03780e+04 4.38638e+01 1.15968e+01 -8.74529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73133e+04 -1.77251e+04 -1.17108e+05 3.11671e+04 -8.59410e+04 Temperature Pressure (bar) Constr. rmsd 3.20099e+02 -9.87682e+01 1.91293e-04 DD step 4379999 load imb.: force 46.0% Step Time Lambda 4380000 87600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12764e+03 1.03294e+04 3.11954e+01 3.85198e+00 -8.73068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80402e+04 -1.78044e+04 -1.17659e+05 3.12098e+04 -8.64495e+04 Temperature Pressure (bar) Constr. rmsd 3.20537e+02 3.94991e+01 2.12953e-04 DD step 4380999 load imb.: force 48.7% Step Time Lambda 4381000 87620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.73004e+03 1.02117e+04 4.57196e+01 4.60938e+00 -8.74740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70276e+04 -1.74617e+04 -1.16971e+05 3.12692e+04 -8.57020e+04 Temperature Pressure (bar) Constr. rmsd 3.21148e+02 1.19091e+01 1.81552e-04 DD step 4381999 load imb.: force 44.8% Step Time Lambda 4382000 87640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94301e+03 1.03033e+04 3.94296e+01 8.80174e+00 -8.69966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73192e+04 -1.77167e+04 -1.16738e+05 3.12367e+04 -8.55013e+04 Temperature Pressure (bar) Constr. rmsd 3.20814e+02 8.76157e+01 1.78286e-04 DD step 4382999 load imb.: force 44.6% Step Time Lambda 4383000 87660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07525e+03 1.03080e+04 2.34269e+01 6.60246e+00 -8.72828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77150e+04 -1.76814e+04 -1.17266e+05 3.11199e+04 -8.61461e+04 Temperature Pressure (bar) Constr. rmsd 3.19614e+02 -6.39256e+01 1.98993e-04 DD step 4383999 load imb.: force 42.3% Step Time Lambda 4384000 87680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03404e+03 1.03640e+04 4.20633e+01 1.85300e+00 -8.76444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74733e+04 -1.78220e+04 -1.17498e+05 3.12438e+04 -8.62540e+04 Temperature Pressure (bar) Constr. rmsd 3.20887e+02 -9.43747e+01 1.93461e-04 DD step 4384999 load imb.: force 43.1% Step Time Lambda 4385000 87700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31262e+03 1.01260e+04 3.91460e+01 3.78812e+00 -8.75719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73884e+04 -1.78338e+04 -1.17313e+05 3.14112e+04 -8.59015e+04 Temperature Pressure (bar) Constr. rmsd 3.22605e+02 2.83167e+01 1.95398e-04 DD step 4385999 load imb.: force 45.5% Step Time Lambda 4386000 87720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94291e+03 1.04677e+04 4.32771e+01 3.96220e+00 -8.74198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70330e+04 -1.76878e+04 -1.16683e+05 3.10980e+04 -8.55848e+04 Temperature Pressure (bar) Constr. rmsd 3.19389e+02 3.49243e+01 1.86707e-04 DD step 4386999 load imb.: force 44.5% Step Time Lambda 4387000 87740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03912e+03 1.02308e+04 2.67685e+01 1.59143e+00 -8.74176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73318e+04 -1.77127e+04 -1.17164e+05 3.18447e+04 -8.53191e+04 Temperature Pressure (bar) Constr. rmsd 3.27058e+02 -1.62876e+01 2.11921e-04 DD step 4387999 load imb.: force 45.7% Step Time Lambda 4388000 87760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13735e+03 1.03407e+04 2.99418e+01 9.83915e+00 -8.68585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71863e+04 -1.77751e+04 -1.16302e+05 3.14773e+04 -8.48248e+04 Temperature Pressure (bar) Constr. rmsd 3.23285e+02 1.63955e+01 2.06185e-04 DD step 4388999 load imb.: force 47.9% Step Time Lambda 4389000 87780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16540e+03 1.03661e+04 3.29265e+01 3.02701e+00 -8.75680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70943e+04 -1.79231e+04 -1.17018e+05 3.09261e+04 -8.60916e+04 Temperature Pressure (bar) Constr. rmsd 3.17624e+02 -2.95935e+01 1.92695e-04 DD step 4389999 load imb.: force 47.2% Step Time Lambda 4390000 87800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03956e+03 1.02603e+04 3.27644e+01 5.03899e+00 -8.73029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74983e+04 -1.78750e+04 -1.17339e+05 3.13369e+04 -8.60017e+04 Temperature Pressure (bar) Constr. rmsd 3.21843e+02 -4.35360e+01 1.95947e-04 DD step 4390999 load imb.: force 44.7% Step Time Lambda 4391000 87820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97183e+03 1.03568e+04 4.55135e+01 3.81071e+00 -8.70306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77622e+04 -1.77802e+04 -1.17195e+05 3.12501e+04 -8.59449e+04 Temperature Pressure (bar) Constr. rmsd 3.20952e+02 7.59125e+00 1.82866e-04 DD step 4391999 load imb.: force 43.3% Step Time Lambda 4392000 87840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06443e+03 1.02535e+04 3.17349e+01 9.88850e+00 -8.71008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76877e+04 -1.78225e+04 -1.17252e+05 3.12581e+04 -8.59934e+04 Temperature Pressure (bar) Constr. rmsd 3.21033e+02 9.58644e+01 1.91867e-04 DD step 4392999 load imb.: force 47.3% Step Time Lambda 4393000 87860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99760e+03 1.03113e+04 2.56987e+01 5.89893e+00 -8.75581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72938e+04 -1.77145e+04 -1.17226e+05 3.08884e+04 -8.63375e+04 Temperature Pressure (bar) Constr. rmsd 3.17236e+02 -4.57109e+01 1.83889e-04 DD step 4393999 load imb.: force 42.8% Step Time Lambda 4394000 87880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98246e+03 1.02399e+04 3.16977e+01 5.27243e+00 -8.71653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74063e+04 -1.77410e+04 -1.17053e+05 3.15072e+04 -8.55461e+04 Temperature Pressure (bar) Constr. rmsd 3.23592e+02 3.52254e+01 1.99185e-04 DD step 4394999 load imb.: force 44.5% Step Time Lambda 4395000 87900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31297e+03 1.04504e+04 4.19970e+01 3.89106e+00 -8.78272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81358e+04 -1.78543e+04 -1.18008e+05 3.14206e+04 -8.65874e+04 Temperature Pressure (bar) Constr. rmsd 3.22703e+02 4.59108e+00 2.04106e-04 DD step 4395999 load imb.: force 44.6% Step Time Lambda 4396000 87920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04822e+03 1.02664e+04 3.23185e+01 5.54119e+00 -8.75222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76562e+04 -1.78913e+04 -1.17717e+05 3.19248e+04 -8.57925e+04 Temperature Pressure (bar) Constr. rmsd 3.27881e+02 5.91399e+01 1.98806e-04 DD step 4396999 load imb.: force 46.1% Step Time Lambda 4397000 87940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09295e+03 1.05497e+04 4.98598e+01 2.46024e+00 -8.68603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80323e+04 -1.81332e+04 -1.17331e+05 3.09162e+04 -8.64147e+04 Temperature Pressure (bar) Constr. rmsd 3.17522e+02 3.46456e+01 1.95569e-04 DD step 4397999 load imb.: force 42.6% Step Time Lambda 4398000 87960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09032e+03 1.04639e+04 7.14030e+01 7.05613e+00 -8.76390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76060e+04 -1.78341e+04 -1.17446e+05 3.16238e+04 -8.58226e+04 Temperature Pressure (bar) Constr. rmsd 3.24789e+02 3.10250e+01 1.89469e-04 DD step 4398999 load imb.: force 43.2% Step Time Lambda 4399000 87980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99210e+03 1.05625e+04 4.12108e+01 2.29965e+00 -8.68591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80455e+04 -1.79666e+04 -1.17273e+05 3.15108e+04 -8.57623e+04 Temperature Pressure (bar) Constr. rmsd 3.23629e+02 2.72493e+01 1.95028e-04 DD step 4399999 load imb.: force 45.4% Step Time Lambda 4400000 88000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12405e+03 1.02606e+04 3.34950e+01 4.09854e+00 -8.74236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73896e+04 -1.76374e+04 -1.17028e+05 3.18045e+04 -8.52240e+04 Temperature Pressure (bar) Constr. rmsd 3.26645e+02 -2.15605e+01 1.89597e-04 DD step 4400999 load imb.: force 44.7% Step Time Lambda 4401000 88020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00867e+03 1.03768e+04 2.49111e+01 2.64934e+00 -8.70289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78582e+04 -1.78439e+04 -1.17318e+05 3.13425e+04 -8.59754e+04 Temperature Pressure (bar) Constr. rmsd 3.21900e+02 6.38860e+01 1.95430e-04 DD step 4401999 load imb.: force 41.6% Step Time Lambda 4402000 88040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06196e+03 1.03528e+04 3.87419e+01 8.45673e+00 -8.73114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73682e+04 -1.78691e+04 -1.17087e+05 3.12970e+04 -8.57898e+04 Temperature Pressure (bar) Constr. rmsd 3.21433e+02 9.23117e+01 1.86141e-04 DD step 4402999 load imb.: force 41.8% Step Time Lambda 4403000 88060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07246e+03 1.03732e+04 3.87756e+01 4.88437e+00 -8.72582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79888e+04 -1.78562e+04 -1.17614e+05 3.03660e+04 -8.72480e+04 Temperature Pressure (bar) Constr. rmsd 3.11871e+02 -1.53189e+01 1.87808e-04 DD step 4403999 load imb.: force 48.2% Step Time Lambda 4404000 88080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96141e+03 1.02631e+04 1.76012e+01 7.77517e+00 -8.74992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71665e+04 -1.76720e+04 -1.17088e+05 3.08125e+04 -8.62754e+04 Temperature Pressure (bar) Constr. rmsd 3.16457e+02 2.77089e+01 1.87735e-04 DD step 4404999 load imb.: force 46.2% Step Time Lambda 4405000 88100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85218e+03 1.05375e+04 4.71347e+01 3.88689e+00 -8.73274e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73598e+04 -1.77455e+04 -1.16992e+05 3.12141e+04 -8.57779e+04 Temperature Pressure (bar) Constr. rmsd 3.20582e+02 -1.34048e+02 1.88892e-04 DD step 4405999 load imb.: force 46.5% Step Time Lambda 4406000 88120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21646e+03 1.02687e+04 4.88815e+01 5.07088e+00 -8.78811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73421e+04 -1.77876e+04 -1.17472e+05 3.13950e+04 -8.60767e+04 Temperature Pressure (bar) Constr. rmsd 3.22440e+02 -6.58548e+01 1.83631e-04 DD step 4406999 load imb.: force 42.1% Step Time Lambda 4407000 88140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87708e+03 1.04180e+04 2.78533e+01 6.38231e+00 -8.71718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79098e+04 -1.76812e+04 -1.17434e+05 3.14248e+04 -8.60087e+04 Temperature Pressure (bar) Constr. rmsd 3.22746e+02 1.34602e+00 1.93733e-04 DD step 4407999 load imb.: force 41.2% Step Time Lambda 4408000 88160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20148e+03 1.04545e+04 1.81606e+01 3.17680e+00 -8.79134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72503e+04 -1.78125e+04 -1.17299e+05 3.10500e+04 -8.62488e+04 Temperature Pressure (bar) Constr. rmsd 3.18896e+02 -2.64445e+01 1.81040e-04 DD step 4408999 load imb.: force 45.5% Step Time Lambda 4409000 88180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09521e+03 1.04658e+04 2.55671e+01 6.07505e+00 -8.70228e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80385e+04 -1.78496e+04 -1.17318e+05 3.20107e+04 -8.53075e+04 Temperature Pressure (bar) Constr. rmsd 3.28764e+02 4.18849e+01 2.11465e-04 DD step 4409999 load imb.: force 43.3% Step Time Lambda 4410000 88200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18660e+03 1.05413e+04 4.04559e+01 1.36655e+00 -8.74332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70876e+04 -1.79685e+04 -1.16720e+05 3.05290e+04 -8.61906e+04 Temperature Pressure (bar) Constr. rmsd 3.13545e+02 -1.01358e+02 1.99447e-04 DD step 4410999 load imb.: force 43.6% Step Time Lambda 4411000 88220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11290e+03 1.05639e+04 3.95655e+01 6.78194e+00 -8.79448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77677e+04 -1.77714e+04 -1.17761e+05 3.12874e+04 -8.64732e+04 Temperature Pressure (bar) Constr. rmsd 3.21334e+02 8.61721e+00 1.90365e-04 DD step 4411999 load imb.: force 45.1% Step Time Lambda 4412000 88240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08453e+03 1.02852e+04 2.63068e+01 3.00768e+00 -8.71284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72840e+04 -1.76510e+04 -1.16664e+05 3.16422e+04 -8.50221e+04 Temperature Pressure (bar) Constr. rmsd 3.24979e+02 3.20005e+00 2.02835e-04 DD step 4412999 load imb.: force 43.7% Step Time Lambda 4413000 88260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98426e+03 1.03476e+04 4.84984e+01 5.92589e+00 -8.72569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75753e+04 -1.77498e+04 -1.17196e+05 3.08215e+04 -8.63743e+04 Temperature Pressure (bar) Constr. rmsd 3.16549e+02 -2.62724e+00 1.93125e-04 DD step 4413999 load imb.: force 45.0% Step Time Lambda 4414000 88280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92383e+03 1.00413e+04 3.25815e+01 3.06390e+00 -8.72355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69758e+04 -1.76468e+04 -1.16857e+05 3.13837e+04 -8.54737e+04 Temperature Pressure (bar) Constr. rmsd 3.22323e+02 6.95806e+00 1.99916e-04 DD step 4414999 load imb.: force 48.1% Step Time Lambda 4415000 88300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03078e+03 1.01321e+04 3.48778e+01 5.53609e+00 -8.74506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70358e+04 -1.77708e+04 -1.17054e+05 3.17406e+04 -8.53134e+04 Temperature Pressure (bar) Constr. rmsd 3.25989e+02 -2.65495e+01 1.98722e-04 DD step 4415999 load imb.: force 44.5% Step Time Lambda 4416000 88320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11279e+03 1.01398e+04 3.64880e+01 3.80928e+00 -8.76457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75291e+04 -1.76930e+04 -1.17575e+05 3.17103e+04 -8.58646e+04 Temperature Pressure (bar) Constr. rmsd 3.25678e+02 4.93025e+01 2.00303e-04 DD step 4416999 load imb.: force 43.9% Step Time Lambda 4417000 88340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15663e+03 1.01911e+04 3.44150e+01 2.16115e+00 -8.70732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72608e+04 -1.78562e+04 -1.16806e+05 3.12006e+04 -8.56053e+04 Temperature Pressure (bar) Constr. rmsd 3.20443e+02 -4.01543e+01 2.00409e-04 DD step 4417999 load imb.: force 42.6% Step Time Lambda 4418000 88360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17733e+03 1.04732e+04 4.00211e+01 7.87777e+00 -8.73638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76087e+04 -1.78792e+04 -1.17153e+05 3.07673e+04 -8.63860e+04 Temperature Pressure (bar) Constr. rmsd 3.15992e+02 -9.91132e+00 1.97176e-04 DD step 4418999 load imb.: force 43.3% Step Time Lambda 4419000 88380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17128e+03 1.02224e+04 2.01923e+01 3.31723e+00 -8.75618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76165e+04 -1.78707e+04 -1.17632e+05 3.13891e+04 -8.62427e+04 Temperature Pressure (bar) Constr. rmsd 3.22379e+02 -5.99075e+01 2.03257e-04 DD step 4419999 load imb.: force 43.3% Step Time Lambda 4420000 88400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09064e+03 1.04091e+04 3.03239e+01 9.34220e-01 -8.75355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81430e+04 -1.80540e+04 -1.18202e+05 3.14898e+04 -8.67118e+04 Temperature Pressure (bar) Constr. rmsd 3.23413e+02 6.66863e+01 1.92878e-04 DD step 4420999 load imb.: force 45.6% Step Time Lambda 4421000 88420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00946e+03 1.03787e+04 2.91334e+01 5.92984e+00 -8.76927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76072e+04 -1.79061e+04 -1.17783e+05 3.09211e+04 -8.68617e+04 Temperature Pressure (bar) Constr. rmsd 3.17573e+02 -3.23803e+01 1.97686e-04 DD step 4421999 load imb.: force 48.6% Step Time Lambda 4422000 88440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14708e+03 1.01287e+04 3.95264e+01 2.67827e+00 -8.76729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75288e+04 -1.78676e+04 -1.17751e+05 3.06524e+04 -8.70990e+04 Temperature Pressure (bar) Constr. rmsd 3.14813e+02 4.94934e+01 1.96020e-04 DD step 4422999 load imb.: force 42.8% Step Time Lambda 4423000 88460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97688e+03 1.04401e+04 1.91637e+01 3.66769e+00 -8.76129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69986e+04 -1.78267e+04 -1.16998e+05 3.15084e+04 -8.54899e+04 Temperature Pressure (bar) Constr. rmsd 3.23604e+02 3.32270e+01 1.89084e-04 DD step 4423999 load imb.: force 44.8% Step Time Lambda 4424000 88480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12357e+03 1.03844e+04 4.26795e+01 5.25908e+00 -8.78655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79054e+04 -1.78542e+04 -1.18069e+05 3.16134e+04 -8.64558e+04 Temperature Pressure (bar) Constr. rmsd 3.24683e+02 -2.60566e+01 1.99118e-04 DD step 4424999 load imb.: force 43.8% Step Time Lambda 4425000 88500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07047e+03 1.01130e+04 3.45589e+01 2.73183e+00 -8.74557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70454e+04 -1.76808e+04 -1.16961e+05 3.10963e+04 -8.58648e+04 Temperature Pressure (bar) Constr. rmsd 3.19372e+02 -4.84937e+01 1.90841e-04 DD step 4425999 load imb.: force 41.6% Step Time Lambda 4426000 88520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18305e+03 1.02092e+04 4.29956e+01 5.49612e+00 -8.73065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70033e+04 -1.78412e+04 -1.16710e+05 3.12725e+04 -8.54378e+04 Temperature Pressure (bar) Constr. rmsd 3.21181e+02 -7.94541e+01 2.02853e-04 DD step 4426999 load imb.: force 47.4% Step Time Lambda 4427000 88540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14470e+03 1.03106e+04 4.41498e+01 9.69400e+00 -8.76364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74618e+04 -1.79632e+04 -1.17552e+05 3.06639e+04 -8.68884e+04 Temperature Pressure (bar) Constr. rmsd 3.14930e+02 5.19808e+01 1.88991e-04 DD step 4427999 load imb.: force 46.1% Step Time Lambda 4428000 88560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85201e+03 1.02371e+04 4.06614e+01 6.57086e+00 -8.73621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73306e+04 -1.77388e+04 -1.17295e+05 3.13651e+04 -8.59301e+04 Temperature Pressure (bar) Constr. rmsd 3.22133e+02 -3.06064e+01 1.94196e-04 DD step 4428999 load imb.: force 43.4% Step Time Lambda 4429000 88580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04439e+03 1.00803e+04 3.71191e+01 4.63848e+00 -8.74795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68886e+04 -1.75931e+04 -1.16795e+05 3.05599e+04 -8.62350e+04 Temperature Pressure (bar) Constr. rmsd 3.13863e+02 -1.31122e+01 1.86536e-04 DD step 4429999 load imb.: force 44.6% Step Time Lambda 4430000 88600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00347e+03 1.04592e+04 3.73642e+01 6.47836e+00 -8.75994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73517e+04 -1.77888e+04 -1.17233e+05 3.12343e+04 -8.59991e+04 Temperature Pressure (bar) Constr. rmsd 3.20789e+02 -8.70921e+01 2.02017e-04 DD step 4430999 load imb.: force 46.7% Step Time Lambda 4431000 88620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04027e+03 1.00073e+04 2.64296e+01 4.09020e+00 -8.70520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73581e+04 -1.77646e+04 -1.17097e+05 3.12251e+04 -8.58714e+04 Temperature Pressure (bar) Constr. rmsd 3.20695e+02 1.58949e+01 1.90574e-04 DD step 4431999 load imb.: force 44.8% Step Time Lambda 4432000 88640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.77262e+03 1.02908e+04 5.51928e+01 4.93641e+00 -8.71180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75001e+04 -1.76627e+04 -1.17157e+05 3.10711e+04 -8.60862e+04 Temperature Pressure (bar) Constr. rmsd 3.19113e+02 -2.34473e+01 1.83001e-04 DD step 4432999 load imb.: force 45.1% Step Time Lambda 4433000 88660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12031e+03 1.03703e+04 1.74442e+01 2.57476e+00 -8.71614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74937e+04 -1.78167e+04 -1.16961e+05 3.04489e+04 -8.65122e+04 Temperature Pressure (bar) Constr. rmsd 3.12723e+02 -2.59359e+01 1.88890e-04 DD step 4433999 load imb.: force 43.3% Step Time Lambda 4434000 88680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19771e+03 1.04393e+04 4.35152e+01 2.18071e+00 -8.76503e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78105e+04 -1.80611e+04 -1.17839e+05 3.11357e+04 -8.67035e+04 Temperature Pressure (bar) Constr. rmsd 3.19777e+02 5.39035e+01 1.89626e-04 DD step 4434999 load imb.: force 46.0% Step Time Lambda 4435000 88700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15103e+03 1.02359e+04 4.42664e+01 4.78519e+00 -8.72439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75701e+04 -1.77934e+04 -1.17171e+05 3.13683e+04 -8.58031e+04 Temperature Pressure (bar) Constr. rmsd 3.22165e+02 1.19038e+00 1.90093e-04 DD step 4435999 load imb.: force 49.0% Step Time Lambda 4436000 88720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31585e+03 1.03707e+04 4.46751e+01 4.14913e+00 -8.69460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75532e+04 -1.78995e+04 -1.16663e+05 3.15950e+04 -8.50683e+04 Temperature Pressure (bar) Constr. rmsd 3.24493e+02 -2.05744e+01 1.93450e-04 DD step 4436999 load imb.: force 43.9% Step Time Lambda 4437000 88740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19681e+03 1.02430e+04 3.44355e+01 4.53573e+00 -8.67543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83549e+04 -1.79837e+04 -1.17614e+05 3.13558e+04 -8.62582e+04 Temperature Pressure (bar) Constr. rmsd 3.22037e+02 -2.29576e+01 1.90172e-04 DD step 4437999 load imb.: force 48.5% Step Time Lambda 4438000 88760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11475e+03 1.02680e+04 5.24915e+01 5.39859e+00 -8.73081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73144e+04 -1.77661e+04 -1.16948e+05 3.09925e+04 -8.59554e+04 Temperature Pressure (bar) Constr. rmsd 3.18306e+02 -3.42794e+01 1.99934e-04 DD step 4438999 load imb.: force 48.6% Step Time Lambda 4439000 88780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11775e+03 1.07580e+04 4.71382e+01 4.22929e+00 -8.71554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79405e+04 -1.78967e+04 -1.17065e+05 3.11740e+04 -8.58913e+04 Temperature Pressure (bar) Constr. rmsd 3.20170e+02 1.46005e+00 1.85887e-04 DD step 4439999 load imb.: force 44.9% Step Time Lambda 4440000 88800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00184e+03 1.03404e+04 6.39517e+01 1.47289e+00 -8.74431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77602e+04 -1.77554e+04 -1.17551e+05 3.09631e+04 -8.65879e+04 Temperature Pressure (bar) Constr. rmsd 3.18004e+02 4.04590e+01 1.94478e-04 DD step 4440999 load imb.: force 46.2% Step Time Lambda 4441000 88820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12684e+03 1.04546e+04 4.18303e+01 4.23169e+00 -8.76107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79247e+04 -1.78881e+04 -1.17796e+05 3.10854e+04 -8.67106e+04 Temperature Pressure (bar) Constr. rmsd 3.19259e+02 -1.81361e+01 1.89499e-04 DD step 4441999 load imb.: force 45.6% Step Time Lambda 4442000 88840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03415e+03 1.02955e+04 3.51540e+01 2.44250e+00 -8.76504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73293e+04 -1.77875e+04 -1.17400e+05 3.16678e+04 -8.57322e+04 Temperature Pressure (bar) Constr. rmsd 3.25241e+02 -1.55869e+01 1.85204e-04 DD step 4442999 load imb.: force 41.8% Step Time Lambda 4443000 88860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90664e+03 1.04971e+04 3.75261e+01 4.87842e+00 -8.76738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78669e+04 -1.80043e+04 -1.18099e+05 3.05684e+04 -8.75305e+04 Temperature Pressure (bar) Constr. rmsd 3.13950e+02 -8.85217e+00 2.01074e-04 DD step 4443999 load imb.: force 44.6% Step Time Lambda 4444000 88880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02472e+03 1.03160e+04 4.06614e+01 7.74884e+00 -8.71915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71402e+04 -1.77856e+04 -1.16728e+05 3.09146e+04 -8.58136e+04 Temperature Pressure (bar) Constr. rmsd 3.17506e+02 5.51424e+01 1.92043e-04 DD step 4444999 load imb.: force 47.9% Step Time Lambda 4445000 88900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10217e+03 1.04094e+04 5.98936e+01 1.43655e+00 -8.71976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76446e+04 -1.78540e+04 -1.17123e+05 3.12804e+04 -8.58429e+04 Temperature Pressure (bar) Constr. rmsd 3.21263e+02 8.16069e+01 2.00211e-04 DD step 4445999 load imb.: force 46.2% Step Time Lambda 4446000 88920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22078e+03 1.03735e+04 4.71386e+01 1.13296e+01 -8.77173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76307e+04 -1.78257e+04 -1.17521e+05 3.10930e+04 -8.64280e+04 Temperature Pressure (bar) Constr. rmsd 3.19338e+02 -8.34049e+01 1.92336e-04 DD step 4446999 load imb.: force 43.6% Step Time Lambda 4447000 88940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04512e+03 1.04189e+04 3.10929e+01 3.68412e+00 -8.76590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73600e+04 -1.78130e+04 -1.17333e+05 3.13209e+04 -8.60123e+04 Temperature Pressure (bar) Constr. rmsd 3.21679e+02 1.73798e+01 2.11536e-04 DD step 4447999 load imb.: force 46.4% Step Time Lambda 4448000 88960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10509e+03 1.02806e+04 3.62687e+01 3.89512e+00 -8.80529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72772e+04 -1.76608e+04 -1.17565e+05 3.10624e+04 -8.65026e+04 Temperature Pressure (bar) Constr. rmsd 3.19023e+02 2.02751e+01 2.05885e-04 DD step 4448999 load imb.: force 44.4% Step Time Lambda 4449000 88980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16468e+03 1.03245e+04 5.43283e+01 4.54783e+00 -8.72035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78443e+04 -1.78587e+04 -1.17358e+05 3.07492e+04 -8.66093e+04 Temperature Pressure (bar) Constr. rmsd 3.15807e+02 1.62842e+02 1.97220e-04 DD step 4449999 load imb.: force 43.1% Step Time Lambda 4450000 89000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07420e+03 1.02597e+04 3.32714e+01 8.67590e+00 -8.73219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74591e+04 -1.75635e+04 -1.16969e+05 3.10835e+04 -8.58851e+04 Temperature Pressure (bar) Constr. rmsd 3.19241e+02 1.16890e+02 1.90705e-04 DD step 4450999 load imb.: force 40.6% Step Time Lambda 4451000 89020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10966e+03 1.03970e+04 2.15894e+01 1.80391e+00 -8.68755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78832e+04 -1.77371e+04 -1.16966e+05 3.09970e+04 -8.59688e+04 Temperature Pressure (bar) Constr. rmsd 3.18352e+02 -1.60484e+00 1.94777e-04 DD step 4451999 load imb.: force 46.1% Step Time Lambda 4452000 89040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02065e+03 1.04785e+04 4.50127e+01 2.12149e+00 -8.81191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76683e+04 -1.78889e+04 -1.18130e+05 3.15058e+04 -8.66243e+04 Temperature Pressure (bar) Constr. rmsd 3.23578e+02 7.88330e+00 2.06347e-04 DD step 4452999 load imb.: force 42.2% Step Time Lambda 4453000 89060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25530e+03 1.03797e+04 2.78241e+01 2.07868e+00 -8.74557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74618e+04 -1.78104e+04 -1.17063e+05 3.16970e+04 -8.53659e+04 Temperature Pressure (bar) Constr. rmsd 3.25541e+02 -1.23235e+02 1.97935e-04 DD step 4453999 load imb.: force 48.9% Step Time Lambda 4454000 89080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35738e+03 1.03871e+04 4.08807e+01 4.59224e+00 -8.73303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75818e+04 -1.78872e+04 -1.17009e+05 3.05950e+04 -8.64143e+04 Temperature Pressure (bar) Constr. rmsd 3.14223e+02 -3.20657e+01 1.80669e-04 DD step 4454999 load imb.: force 45.4% Step Time Lambda 4455000 89100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12609e+03 1.04434e+04 2.69769e+01 3.16564e+00 -8.73288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74730e+04 -1.78395e+04 -1.17042e+05 3.11137e+04 -8.59281e+04 Temperature Pressure (bar) Constr. rmsd 3.19550e+02 6.06576e+01 1.92006e-04 DD step 4455999 load imb.: force 44.8% Step Time Lambda 4456000 89120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93430e+03 1.03316e+04 4.65620e+01 5.56819e+00 -8.77199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70815e+04 -1.78799e+04 -1.17363e+05 3.08813e+04 -8.64820e+04 Temperature Pressure (bar) Constr. rmsd 3.17164e+02 -4.43939e+01 1.89267e-04 DD step 4456999 load imb.: force 42.2% Step Time Lambda 4457000 89140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38436e+03 1.03480e+04 4.20431e+01 3.45186e+00 -8.71904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73288e+04 -1.79173e+04 -1.16659e+05 3.12877e+04 -8.53710e+04 Temperature Pressure (bar) Constr. rmsd 3.21337e+02 -7.51645e+01 2.05872e-04 DD step 4457999 load imb.: force 42.3% Step Time Lambda 4458000 89160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28195e+03 1.05650e+04 4.86131e+01 8.16944e+00 -8.76180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80011e+04 -1.80497e+04 -1.17765e+05 3.13303e+04 -8.64346e+04 Temperature Pressure (bar) Constr. rmsd 3.21776e+02 2.22244e+01 1.97247e-04 DD step 4458999 load imb.: force 45.9% Step Time Lambda 4459000 89180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00429e+03 1.01997e+04 3.79145e+01 5.09121e+00 -8.72504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77306e+04 -1.78585e+04 -1.17592e+05 3.14796e+04 -8.61128e+04 Temperature Pressure (bar) Constr. rmsd 3.23308e+02 6.31318e+01 1.93388e-04 DD step 4459999 load imb.: force 51.2% Step Time Lambda 4460000 89200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23682e+03 1.03148e+04 4.33941e+01 1.80576e+00 -8.70710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75525e+04 -1.80151e+04 -1.17042e+05 3.11592e+04 -8.58826e+04 Temperature Pressure (bar) Constr. rmsd 3.20017e+02 5.83847e+01 1.83840e-04 DD step 4460999 load imb.: force 40.0% Step Time Lambda 4461000 89220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23759e+03 1.04923e+04 3.15740e+01 4.60894e+00 -8.72559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80101e+04 -1.80176e+04 -1.17518e+05 3.09134e+04 -8.66041e+04 Temperature Pressure (bar) Constr. rmsd 3.17494e+02 -9.28538e+01 1.94035e-04 DD step 4461999 load imb.: force 45.1% Step Time Lambda 4462000 89240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26592e+03 1.02000e+04 2.31812e+01 4.28366e+00 -8.74649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70558e+04 -1.76105e+04 -1.16638e+05 3.09519e+04 -8.56860e+04 Temperature Pressure (bar) Constr. rmsd 3.17888e+02 -5.79879e+00 2.08898e-04 DD step 4462999 load imb.: force 47.9% Step Time Lambda 4463000 89260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17858e+03 1.05214e+04 3.27161e+01 5.81305e+00 -8.75995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79060e+04 -1.79546e+04 -1.17722e+05 3.16317e+04 -8.60899e+04 Temperature Pressure (bar) Constr. rmsd 3.24871e+02 5.89788e+01 2.04195e-04 DD step 4463999 load imb.: force 43.3% Step Time Lambda 4464000 89280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19654e+03 1.04423e+04 3.15310e+01 1.25925e+01 -8.84455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73801e+04 -1.77421e+04 -1.17885e+05 3.12412e+04 -8.66435e+04 Temperature Pressure (bar) Constr. rmsd 3.20860e+02 -3.17825e+01 1.99949e-04 DD step 4464999 load imb.: force 44.7% Step Time Lambda 4465000 89300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96885e+03 1.04383e+04 3.49517e+01 2.19268e+00 -8.68082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71562e+04 -1.75471e+04 -1.16067e+05 3.08554e+04 -8.52117e+04 Temperature Pressure (bar) Constr. rmsd 3.16898e+02 -5.74897e+01 1.81028e-04 DD step 4465999 load imb.: force 50.3% Step Time Lambda 4466000 89320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92337e+03 1.02508e+04 4.43690e+01 2.01003e+00 -8.69826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74349e+04 -1.76102e+04 -1.16807e+05 3.13767e+04 -8.54304e+04 Temperature Pressure (bar) Constr. rmsd 3.22252e+02 6.32727e+01 2.03125e-04 DD step 4466999 load imb.: force 48.1% Step Time Lambda 4467000 89340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16356e+03 1.05486e+04 2.76516e+01 5.17419e+00 -8.77189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74967e+04 -1.76111e+04 -1.17082e+05 3.13971e+04 -8.56847e+04 Temperature Pressure (bar) Constr. rmsd 3.22461e+02 -3.81738e+01 1.93184e-04 DD step 4467999 load imb.: force 44.1% Step Time Lambda 4468000 89360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14092e+03 1.02869e+04 5.87271e+01 3.74144e+00 -8.71093e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72606e+04 -1.76861e+04 -1.16566e+05 3.12595e+04 -8.53062e+04 Temperature Pressure (bar) Constr. rmsd 3.21048e+02 9.52265e+00 1.97566e-04 DD step 4468999 load imb.: force 45.1% Step Time Lambda 4469000 89380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06912e+03 1.03417e+04 4.03863e+01 3.38889e+00 -8.78392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72879e+04 -1.77457e+04 -1.17418e+05 3.08000e+04 -8.66182e+04 Temperature Pressure (bar) Constr. rmsd 3.16329e+02 2.32343e+01 1.91753e-04 DD step 4469999 load imb.: force 43.8% Step Time Lambda 4470000 89400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87856e+03 1.03164e+04 3.45191e+01 6.33198e+00 -8.76343e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73879e+04 -1.77067e+04 -1.17493e+05 3.07116e+04 -8.67815e+04 Temperature Pressure (bar) Constr. rmsd 3.15421e+02 -7.30659e+01 1.88841e-04 DD step 4470999 load imb.: force 43.6% Step Time Lambda 4471000 89420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10336e+03 1.03619e+04 2.59867e+01 5.55827e+00 -8.76524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78127e+04 -1.79504e+04 -1.17919e+05 3.13173e+04 -8.66013e+04 Temperature Pressure (bar) Constr. rmsd 3.21642e+02 4.13106e+01 1.99171e-04 DD step 4471999 load imb.: force 42.9% Step Time Lambda 4472000 89440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30468e+03 1.02502e+04 3.56568e+01 3.79990e+00 -8.77591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73474e+04 -1.79162e+04 -1.17428e+05 3.17672e+04 -8.56611e+04 Temperature Pressure (bar) Constr. rmsd 3.26263e+02 5.47013e+00 2.02642e-04 DD step 4472999 load imb.: force 44.3% Step Time Lambda 4473000 89460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08789e+03 1.03290e+04 5.34678e+01 4.53802e+00 -8.74645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74579e+04 -1.78620e+04 -1.17310e+05 3.16315e+04 -8.56780e+04 Temperature Pressure (bar) Constr. rmsd 3.24869e+02 8.60356e+01 2.10878e-04 DD step 4473999 load imb.: force 46.9% Step Time Lambda 4474000 89480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40086e+03 1.03502e+04 4.06811e+01 9.66313e+00 -8.76714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73692e+04 -1.78530e+04 -1.17092e+05 3.11928e+04 -8.58992e+04 Temperature Pressure (bar) Constr. rmsd 3.20363e+02 -1.48299e+02 1.86731e-04 DD step 4474999 load imb.: force 45.1% Step Time Lambda 4475000 89500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10177e+03 1.03747e+04 2.94754e+01 4.78915e+00 -8.69969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77328e+04 -1.78460e+04 -1.17065e+05 3.13765e+04 -8.56885e+04 Temperature Pressure (bar) Constr. rmsd 3.22249e+02 7.59172e+01 1.94316e-04 DD step 4475999 load imb.: force 49.7% Step Time Lambda 4476000 89520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03008e+03 1.04901e+04 4.84589e+01 1.20541e+01 -8.80741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71962e+04 -1.78004e+04 -1.17490e+05 3.07994e+04 -8.66906e+04 Temperature Pressure (bar) Constr. rmsd 3.16322e+02 -5.35075e+01 1.97621e-04 DD step 4476999 load imb.: force 42.0% Step Time Lambda 4477000 89540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99558e+03 1.01612e+04 4.05273e+01 6.39197e+00 -8.70255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72532e+04 -1.79521e+04 -1.17027e+05 3.12318e+04 -8.57952e+04 Temperature Pressure (bar) Constr. rmsd 3.20764e+02 -6.39244e+01 1.96243e-04 DD step 4477999 load imb.: force 46.7% Step Time Lambda 4478000 89560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00994e+03 1.03670e+04 3.04413e+01 3.71898e+00 -8.74735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76096e+04 -1.78622e+04 -1.17534e+05 3.08665e+04 -8.66678e+04 Temperature Pressure (bar) Constr. rmsd 3.17011e+02 -1.32067e+01 2.03412e-04 DD step 4478999 load imb.: force 44.8% Step Time Lambda 4479000 89580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11722e+03 1.02414e+04 2.28169e+01 6.13415e+00 -8.76169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76777e+04 -1.80273e+04 -1.17934e+05 3.10796e+04 -8.68546e+04 Temperature Pressure (bar) Constr. rmsd 3.19201e+02 8.09621e+01 1.87672e-04 DD step 4479999 load imb.: force 45.3% Step Time Lambda 4480000 89600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.81906e+03 1.04121e+04 3.68504e+01 5.95292e+00 -8.74788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68297e+04 -1.76326e+04 -1.16667e+05 3.10564e+04 -8.56108e+04 Temperature Pressure (bar) Constr. rmsd 3.18962e+02 7.43027e+01 1.76968e-04 DD step 4480999 load imb.: force 44.6% Step Time Lambda 4481000 89620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04808e+03 1.04536e+04 5.14732e+01 4.78786e+00 -8.73552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78765e+04 -1.79475e+04 -1.17621e+05 3.14766e+04 -8.61447e+04 Temperature Pressure (bar) Constr. rmsd 3.23277e+02 -2.85969e+01 2.00060e-04 DD step 4481999 load imb.: force 43.7% Step Time Lambda 4482000 89640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29934e+03 1.04806e+04 2.67671e+01 3.45453e+00 -8.74843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74217e+04 -1.77540e+04 -1.16850e+05 3.13367e+04 -8.55133e+04 Temperature Pressure (bar) Constr. rmsd 3.21841e+02 7.56500e-01 1.91877e-04 DD step 4482999 load imb.: force 45.4% Step Time Lambda 4483000 89660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15717e+03 1.03025e+04 4.78663e+01 4.15941e+00 -8.70191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76786e+04 -1.76821e+04 -1.16868e+05 3.17348e+04 -8.51334e+04 Temperature Pressure (bar) Constr. rmsd 3.25929e+02 4.06931e+01 1.93833e-04 DD step 4483999 load imb.: force 44.7% Step Time Lambda 4484000 89680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04385e+03 1.01777e+04 3.42590e+01 7.67571e+00 -8.69673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75408e+04 -1.77273e+04 -1.16972e+05 3.10913e+04 -8.58806e+04 Temperature Pressure (bar) Constr. rmsd 3.19321e+02 2.67292e+01 1.87089e-04 DD step 4484999 load imb.: force 42.4% Step Time Lambda 4485000 89700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99881e+03 1.04743e+04 4.39928e+01 2.18310e+00 -8.76709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75780e+04 -1.76287e+04 -1.17358e+05 3.12006e+04 -8.61577e+04 Temperature Pressure (bar) Constr. rmsd 3.20443e+02 1.40828e+01 1.91410e-04 DD step 4485999 load imb.: force 41.1% Step Time Lambda 4486000 89720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21864e+03 1.05704e+04 2.75375e+01 1.30433e+01 -8.73285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80448e+04 -1.81014e+04 -1.17645e+05 3.10593e+04 -8.65859e+04 Temperature Pressure (bar) Constr. rmsd 3.18991e+02 8.57231e+01 1.98879e-04 DD step 4486999 load imb.: force 43.4% Step Time Lambda 4487000 89740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14596e+03 1.02280e+04 3.17699e+01 1.50099e+00 -8.72150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74339e+04 -1.79417e+04 -1.17183e+05 3.12475e+04 -8.59358e+04 Temperature Pressure (bar) Constr. rmsd 3.20925e+02 -2.97469e+01 1.92597e-04 DD step 4487999 load imb.: force 45.4% Step Time Lambda 4488000 89760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04770e+03 1.02698e+04 3.88841e+01 4.39959e+00 -8.68276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78289e+04 -1.78243e+04 -1.17120e+05 3.16692e+04 -8.54509e+04 Temperature Pressure (bar) Constr. rmsd 3.25255e+02 1.75908e+01 1.89108e-04 DD step 4488999 load imb.: force 43.0% Step Time Lambda 4489000 89780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01782e+03 1.03031e+04 4.34547e+01 6.78346e+00 -8.75980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72966e+04 -1.77847e+04 -1.17308e+05 3.08398e+04 -8.64684e+04 Temperature Pressure (bar) Constr. rmsd 3.16737e+02 4.73338e+01 1.89046e-04 DD step 4489999 load imb.: force 45.1% Step Time Lambda 4490000 89800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13683e+03 1.06091e+04 3.33384e+01 9.57871e+00 -8.69987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80703e+04 -1.79946e+04 -1.17275e+05 3.12729e+04 -8.60019e+04 Temperature Pressure (bar) Constr. rmsd 3.21185e+02 9.93004e+00 1.90518e-04 DD step 4490999 load imb.: force 46.6% Step Time Lambda 4491000 89820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13190e+03 1.02655e+04 4.84777e+01 5.65257e+00 -8.75309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71211e+04 -1.76512e+04 -1.16852e+05 3.13772e+04 -8.54745e+04 Temperature Pressure (bar) Constr. rmsd 3.22257e+02 1.63251e+01 2.10951e-04 DD step 4491999 load imb.: force 42.9% Step Time Lambda 4492000 89840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05931e+03 1.02960e+04 4.78195e+01 6.39131e+00 -8.75079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69978e+04 -1.76030e+04 -1.16699e+05 3.11359e+04 -8.55633e+04 Temperature Pressure (bar) Constr. rmsd 3.19779e+02 5.02824e+01 1.93879e-04 DD step 4492999 load imb.: force 45.9% Step Time Lambda 4493000 89860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03313e+03 1.04278e+04 2.35028e+01 1.18871e+00 -8.79818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77700e+04 -1.79709e+04 -1.18237e+05 3.12837e+04 -8.69534e+04 Temperature Pressure (bar) Constr. rmsd 3.21297e+02 -2.99534e+01 1.86800e-04 DD step 4493999 load imb.: force 45.0% Step Time Lambda 4494000 89880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90951e+03 1.03848e+04 5.01974e+01 2.46973e+00 -8.70346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78921e+04 -1.77241e+04 -1.17304e+05 3.10530e+04 -8.62508e+04 Temperature Pressure (bar) Constr. rmsd 3.18927e+02 2.86588e+01 1.93899e-04 DD step 4494999 load imb.: force 44.6% Step Time Lambda 4495000 89900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10031e+03 1.03249e+04 3.54481e+01 2.36558e+00 -8.72866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76813e+04 -1.79346e+04 -1.17439e+05 3.11678e+04 -8.62717e+04 Temperature Pressure (bar) Constr. rmsd 3.20106e+02 6.55120e+01 1.89157e-04 DD step 4495999 load imb.: force 47.9% Step Time Lambda 4496000 89920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30531e+03 1.02179e+04 4.76664e+01 7.84424e+00 -8.73974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74291e+04 -1.76732e+04 -1.16921e+05 3.14907e+04 -8.54303e+04 Temperature Pressure (bar) Constr. rmsd 3.23422e+02 -4.59875e+01 1.95063e-04 DD step 4496999 load imb.: force 42.6% Step Time Lambda 4497000 89940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03417e+03 1.02331e+04 4.74972e+01 2.55284e+00 -8.77759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74663e+04 -1.77661e+04 -1.17691e+05 3.11869e+04 -8.65040e+04 Temperature Pressure (bar) Constr. rmsd 3.20302e+02 -5.27766e+01 1.96225e-04 DD step 4497999 load imb.: force 44.4% Step Time Lambda 4498000 89960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91794e+03 1.03463e+04 4.75083e+01 1.05183e+01 -8.76402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75546e+04 -1.78562e+04 -1.17729e+05 3.08415e+04 -8.68872e+04 Temperature Pressure (bar) Constr. rmsd 3.16755e+02 9.76479e+01 1.88033e-04 DD step 4498999 load imb.: force 43.9% Step Time Lambda 4499000 89980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97968e+03 1.03909e+04 4.65653e+01 4.28985e+00 -8.72867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68558e+04 -1.78710e+04 -1.16592e+05 3.12701e+04 -8.53221e+04 Temperature Pressure (bar) Constr. rmsd 3.21156e+02 -6.44860e+01 1.98733e-04 DD step 4499999 load imb.: force 45.5% Step Time Lambda 4500000 90000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08820e+03 1.03713e+04 3.77375e+01 1.94951e+00 -8.72097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81244e+04 -1.79460e+04 -1.17781e+05 3.11418e+04 -8.66392e+04 Temperature Pressure (bar) Constr. rmsd 3.19839e+02 3.06093e+01 1.95612e-04 DD step 4500999 load imb.: force 45.7% Step Time Lambda 4501000 90020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90733e+03 1.02329e+04 3.88176e+01 7.50927e+00 -8.76279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79500e+04 -1.78197e+04 -1.18211e+05 3.15879e+04 -8.66231e+04 Temperature Pressure (bar) Constr. rmsd 3.24421e+02 -1.96427e+01 1.77323e-04 DD step 4501999 load imb.: force 42.7% Step Time Lambda 4502000 90040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92722e+03 1.02896e+04 3.80354e+01 5.88249e+00 -8.76449e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72200e+04 -1.77533e+04 -1.17357e+05 3.09401e+04 -8.64174e+04 Temperature Pressure (bar) Constr. rmsd 3.17767e+02 8.32004e+00 1.90139e-04 DD step 4502999 load imb.: force 43.1% Step Time Lambda 4503000 90060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14557e+03 1.02271e+04 4.73680e+01 5.34205e+00 -8.70012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72757e+04 -1.77049e+04 -1.16556e+05 3.12907e+04 -8.52656e+04 Temperature Pressure (bar) Constr. rmsd 3.21368e+02 2.36439e+01 1.89737e-04 DD step 4503999 load imb.: force 44.7% Step Time Lambda 4504000 90080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20872e+03 1.03759e+04 3.13354e+01 2.83961e+00 -8.76567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77856e+04 -1.79829e+04 -1.17806e+05 3.13642e+04 -8.64422e+04 Temperature Pressure (bar) Constr. rmsd 3.22123e+02 6.66185e+01 1.90987e-04 DD step 4504999 load imb.: force 42.5% Step Time Lambda 4505000 90100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09894e+03 1.03606e+04 4.40906e+01 7.56752e+00 -8.80066e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71563e+04 -1.76936e+04 -1.17345e+05 3.13649e+04 -8.59804e+04 Temperature Pressure (bar) Constr. rmsd 3.22130e+02 5.60984e+00 2.00296e-04 Writing checkpoint, step 4505585 at Tue Dec 2 18:07:06 2014 DD step 4505999 load imb.: force 43.0% Step Time Lambda 4506000 90120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11757e+03 1.01182e+04 3.69817e+01 4.71264e+00 -8.74550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67783e+04 -1.78704e+04 -1.16826e+05 3.06538e+04 -8.61725e+04 Temperature Pressure (bar) Constr. rmsd 3.14827e+02 3.79943e+01 1.88648e-04 DD step 4506999 load imb.: force 46.5% Step Time Lambda 4507000 90140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44138e+03 1.04456e+04 3.52364e+01 6.71550e+00 -8.74705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79307e+04 -1.79198e+04 -1.17392e+05 3.09199e+04 -8.64720e+04 Temperature Pressure (bar) Constr. rmsd 3.17560e+02 -2.22729e+01 2.00613e-04 DD step 4507999 load imb.: force 43.9% Step Time Lambda 4508000 90160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22847e+03 1.04682e+04 2.97654e+01 8.45798e+00 -8.69584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80083e+04 -1.81009e+04 -1.17333e+05 3.11315e+04 -8.62012e+04 Temperature Pressure (bar) Constr. rmsd 3.19734e+02 -8.79250e+01 1.96371e-04 DD step 4508999 load imb.: force 53.1% Step Time Lambda 4509000 90180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06406e+03 1.02683e+04 4.05082e+01 7.52044e+00 -8.73661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74650e+04 -1.76892e+04 -1.17140e+05 3.10515e+04 -8.60883e+04 Temperature Pressure (bar) Constr. rmsd 3.18912e+02 2.78614e+01 1.98509e-04 DD step 4509999 load imb.: force 44.5% Step Time Lambda 4510000 90200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24934e+03 1.01428e+04 3.51246e+01 5.93125e+00 -8.69662e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75053e+04 -1.78786e+04 -1.16917e+05 3.08634e+04 -8.60535e+04 Temperature Pressure (bar) Constr. rmsd 3.16980e+02 -2.65641e+01 2.04775e-04 DD step 4510999 load imb.: force 45.5% Step Time Lambda 4511000 90220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10317e+03 1.03874e+04 4.43228e+01 2.80824e+00 -8.77605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76133e+04 -1.78526e+04 -1.17689e+05 3.08526e+04 -8.68360e+04 Temperature Pressure (bar) Constr. rmsd 3.16869e+02 -6.89245e+01 1.93132e-04 DD step 4511999 load imb.: force 43.0% Step Time Lambda 4512000 90240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95868e+03 1.03788e+04 4.37042e+01 9.83829e+00 -8.76851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75710e+04 -1.78046e+04 -1.17670e+05 3.10116e+04 -8.66580e+04 Temperature Pressure (bar) Constr. rmsd 3.18502e+02 8.05705e+01 1.91361e-04 DD step 4512999 load imb.: force 45.9% Step Time Lambda 4513000 90260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10492e+03 1.04421e+04 4.37785e+01 5.09135e+00 -8.74414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79235e+04 -1.79049e+04 -1.17674e+05 3.12312e+04 -8.64427e+04 Temperature Pressure (bar) Constr. rmsd 3.20757e+02 8.10545e+01 1.99983e-04 DD step 4513999 load imb.: force 45.2% Step Time Lambda 4514000 90280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09738e+03 1.03906e+04 3.93281e+01 2.63789e+00 -8.70861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71041e+04 -1.78524e+04 -1.16513e+05 3.07238e+04 -8.57890e+04 Temperature Pressure (bar) Constr. rmsd 3.15546e+02 -5.14517e+01 1.91873e-04 DD step 4514999 load imb.: force 47.5% Step Time Lambda 4515000 90300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15922e+03 1.04188e+04 3.19655e+01 3.32979e+00 -8.72492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73744e+04 -1.79240e+04 -1.16934e+05 3.13112e+04 -8.56232e+04 Temperature Pressure (bar) Constr. rmsd 3.21579e+02 1.19624e+00 1.93692e-04 DD step 4515999 load imb.: force 42.3% Step Time Lambda 4516000 90320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97451e+03 1.05600e+04 4.20188e+01 5.30782e+00 -8.72482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78530e+04 -1.78423e+04 -1.17362e+05 3.11540e+04 -8.62076e+04 Temperature Pressure (bar) Constr. rmsd 3.19964e+02 -1.01414e+01 1.99679e-04 DD step 4516999 load imb.: force 43.3% Step Time Lambda 4517000 90340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01560e+03 1.02954e+04 4.92093e+01 3.18816e+00 -8.70233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73362e+04 -1.77964e+04 -1.16792e+05 3.12309e+04 -8.55615e+04 Temperature Pressure (bar) Constr. rmsd 3.20754e+02 -2.44156e+01 1.92439e-04 DD step 4517999 load imb.: force 46.2% Step Time Lambda 4518000 90360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20317e+03 1.01627e+04 4.41729e+01 1.88848e+00 -8.79615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73880e+04 -1.77905e+04 -1.17728e+05 3.19082e+04 -8.58198e+04 Temperature Pressure (bar) Constr. rmsd 3.27711e+02 9.57883e+01 1.98492e-04 DD step 4518999 load imb.: force 42.6% Step Time Lambda 4519000 90380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15404e+03 1.03066e+04 4.09356e+01 3.19004e-01 -8.75631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75462e+04 -1.78832e+04 -1.17491e+05 3.11214e+04 -8.63692e+04 Temperature Pressure (bar) Constr. rmsd 3.19629e+02 -3.09697e+01 1.98778e-04 DD step 4519999 load imb.: force 43.5% Step Time Lambda 4520000 90400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03611e+03 1.02280e+04 2.56968e+01 4.23134e+00 -8.71253e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74826e+04 -1.77674e+04 -1.17081e+05 3.15564e+04 -8.55248e+04 Temperature Pressure (bar) Constr. rmsd 3.24097e+02 -2.60907e+01 1.96261e-04 DD step 4520999 load imb.: force 42.2% Step Time Lambda 4521000 90420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08570e+03 1.04320e+04 2.77396e+01 1.20069e+01 -8.78321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79686e+04 -1.79039e+04 -1.18147e+05 3.12484e+04 -8.68987e+04 Temperature Pressure (bar) Constr. rmsd 3.20934e+02 4.14443e+01 1.97676e-04 DD step 4521999 load imb.: force 47.5% Step Time Lambda 4522000 90440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03981e+03 1.03622e+04 5.30554e+01 2.87603e+00 -8.76122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76072e+04 -1.78773e+04 -1.17639e+05 3.13643e+04 -8.62745e+04 Temperature Pressure (bar) Constr. rmsd 3.22124e+02 -3.80832e+01 1.93502e-04 DD step 4522999 load imb.: force 42.0% Step Time Lambda 4523000 90460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19485e+03 1.01803e+04 4.43338e+01 7.69288e+00 -8.76410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68888e+04 -1.77910e+04 -1.16894e+05 3.09147e+04 -8.59790e+04 Temperature Pressure (bar) Constr. rmsd 3.17506e+02 -4.70600e+01 1.84059e-04 DD step 4523999 load imb.: force 43.1% Step Time Lambda 4524000 90480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02624e+03 1.06251e+04 3.05957e+01 2.10187e+00 -8.71927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79129e+04 -1.79934e+04 -1.17415e+05 3.06575e+04 -8.67575e+04 Temperature Pressure (bar) Constr. rmsd 3.14865e+02 -8.10686e+00 1.96312e-04 DD step 4524999 load imb.: force 43.3% Step Time Lambda 4525000 90500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44790e+03 1.03261e+04 2.23152e+01 5.35012e+00 -8.77400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73035e+04 -1.80034e+04 -1.17245e+05 3.08785e+04 -8.63668e+04 Temperature Pressure (bar) Constr. rmsd 3.17135e+02 -3.90560e+01 1.92547e-04 DD step 4525999 load imb.: force 45.6% Step Time Lambda 4526000 90520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07105e+03 1.02413e+04 3.23864e+01 3.22589e+00 -8.68554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72452e+04 -1.78654e+04 -1.16618e+05 3.10100e+04 -8.56081e+04 Temperature Pressure (bar) Constr. rmsd 3.18485e+02 -5.08905e+01 2.06374e-04 DD step 4526999 load imb.: force 45.4% Step Time Lambda 4527000 90540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20936e+03 1.04463e+04 4.53464e+01 1.85278e+00 -8.73487e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78188e+04 -1.78161e+04 -1.17281e+05 3.10006e+04 -8.62801e+04 Temperature Pressure (bar) Constr. rmsd 3.18389e+02 -3.69995e+01 1.89187e-04 DD step 4527999 load imb.: force 44.9% Step Time Lambda 4528000 90560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23300e+03 1.02543e+04 4.81812e+01 7.11501e+00 -8.68229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70485e+04 -1.76402e+04 -1.15969e+05 3.09383e+04 -8.50308e+04 Temperature Pressure (bar) Constr. rmsd 3.17749e+02 1.05102e+01 1.90614e-04 DD step 4528999 load imb.: force 43.4% Step Time Lambda 4529000 90580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97172e+03 1.04180e+04 3.70565e+01 6.66492e+00 -8.66538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78633e+04 -1.78972e+04 -1.16981e+05 3.13542e+04 -8.56266e+04 Temperature Pressure (bar) Constr. rmsd 3.22021e+02 -1.11978e+01 2.10627e-04 DD step 4529999 load imb.: force 47.0% Step Time Lambda 4530000 90600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33192e+03 1.05831e+04 4.46657e+01 2.26171e+00 -8.74256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83523e+04 -1.80240e+04 -1.17840e+05 3.14331e+04 -8.64069e+04 Temperature Pressure (bar) Constr. rmsd 3.22831e+02 4.65786e+00 1.86911e-04 DD step 4530999 load imb.: force 41.2% Step Time Lambda 4531000 90620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20640e+03 1.03674e+04 3.30999e+01 7.80093e+00 -8.74389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78344e+04 -1.79613e+04 -1.17620e+05 3.11529e+04 -8.64671e+04 Temperature Pressure (bar) Constr. rmsd 3.19953e+02 3.58867e+01 1.81877e-04 DD step 4531999 load imb.: force 42.5% Step Time Lambda 4532000 90640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23173e+03 1.01311e+04 4.84605e+01 7.69982e+00 -8.80806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72263e+04 -1.78663e+04 -1.17754e+05 3.13175e+04 -8.64368e+04 Temperature Pressure (bar) Constr. rmsd 3.21644e+02 -3.36664e+01 1.83744e-04 DD step 4532999 load imb.: force 43.9% Step Time Lambda 4533000 90660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94650e+03 1.03149e+04 3.11564e+01 2.33975e+00 -8.69269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73562e+04 -1.76802e+04 -1.16669e+05 3.12196e+04 -8.54489e+04 Temperature Pressure (bar) Constr. rmsd 3.20638e+02 5.68844e+00 1.99334e-04 DD step 4533999 load imb.: force 50.4% Step Time Lambda 4534000 90680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08460e+03 1.03046e+04 4.59140e+01 1.15893e+01 -8.75943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71126e+04 -1.76602e+04 -1.16920e+05 3.08233e+04 -8.60971e+04 Temperature Pressure (bar) Constr. rmsd 3.16568e+02 -4.69637e+01 1.91978e-04 DD step 4534999 load imb.: force 42.9% Step Time Lambda 4535000 90700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08971e+03 1.01859e+04 3.86685e+01 8.14834e+00 -8.71045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79265e+04 -1.77201e+04 -1.17429e+05 3.14825e+04 -8.59463e+04 Temperature Pressure (bar) Constr. rmsd 3.23338e+02 -6.51913e+01 1.99584e-04 DD step 4535999 load imb.: force 42.9% Step Time Lambda 4536000 90720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05242e+03 1.02794e+04 2.20539e+01 2.64967e+00 -8.75141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73113e+04 -1.77510e+04 -1.17220e+05 3.15840e+04 -8.56359e+04 Temperature Pressure (bar) Constr. rmsd 3.24380e+02 2.98443e+01 1.95384e-04 DD step 4536999 load imb.: force 43.6% Step Time Lambda 4537000 90740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05836e+03 1.04381e+04 4.11613e+01 4.99045e+00 -8.78784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72744e+04 -1.77305e+04 -1.17341e+05 3.10095e+04 -8.63312e+04 Temperature Pressure (bar) Constr. rmsd 3.18480e+02 -3.90435e+01 1.94669e-04 DD step 4537999 load imb.: force 45.0% Step Time Lambda 4538000 90760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39620e+03 1.02485e+04 3.69538e+01 3.80099e+00 -8.73850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70066e+04 -1.77322e+04 -1.16438e+05 3.09967e+04 -8.54416e+04 Temperature Pressure (bar) Constr. rmsd 3.18349e+02 -4.19885e+01 1.90344e-04 DD step 4538999 load imb.: force 47.3% Step Time Lambda 4539000 90780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25507e+03 1.02357e+04 3.16567e+01 4.09040e+00 -8.82051e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70191e+04 -1.79315e+04 -1.17629e+05 3.05938e+04 -8.70354e+04 Temperature Pressure (bar) Constr. rmsd 3.14211e+02 -1.06064e+02 1.89136e-04 DD step 4539999 load imb.: force 47.1% Step Time Lambda 4540000 90800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06487e+03 1.02795e+04 3.34294e+01 3.86998e+00 -8.76647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75056e+04 -1.77791e+04 -1.17568e+05 3.14754e+04 -8.60924e+04 Temperature Pressure (bar) Constr. rmsd 3.23265e+02 1.53162e+02 1.91073e-04 DD step 4540999 load imb.: force 49.7% Step Time Lambda 4541000 90820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29186e+03 1.05153e+04 2.74331e+01 8.06212e+00 -8.76977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75512e+04 -1.79397e+04 -1.17346e+05 3.14374e+04 -8.59086e+04 Temperature Pressure (bar) Constr. rmsd 3.22875e+02 -1.20056e+01 2.00459e-04 DD step 4541999 load imb.: force 45.6% Step Time Lambda 4542000 90840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20239e+03 1.03483e+04 3.11520e+01 5.48113e+00 -8.74782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73099e+04 -1.79026e+04 -1.17103e+05 3.09976e+04 -8.61058e+04 Temperature Pressure (bar) Constr. rmsd 3.18358e+02 -1.12712e+02 1.86514e-04 DD step 4542999 load imb.: force 46.6% Step Time Lambda 4543000 90860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02711e+03 1.05621e+04 4.33663e+01 6.60995e+00 -8.77633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77632e+04 -1.77452e+04 -1.17632e+05 3.10521e+04 -8.65804e+04 Temperature Pressure (bar) Constr. rmsd 3.18917e+02 5.27872e+00 1.97718e-04 DD step 4543999 load imb.: force 47.2% Step Time Lambda 4544000 90880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17166e+03 1.01427e+04 6.91563e+01 9.86186e+00 -8.71681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69650e+04 -1.76745e+04 -1.16414e+05 3.12198e+04 -8.51944e+04 Temperature Pressure (bar) Constr. rmsd 3.20640e+02 -9.43879e+01 1.84047e-04 DD step 4544999 load imb.: force 44.9% Step Time Lambda 4545000 90900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92465e+03 1.01554e+04 4.48087e+01 6.19022e-01 -8.73019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68340e+04 -1.77223e+04 -1.16733e+05 3.15565e+04 -8.51763e+04 Temperature Pressure (bar) Constr. rmsd 3.24098e+02 -2.92052e+01 2.05236e-04 DD step 4545999 load imb.: force 45.7% Step Time Lambda 4546000 90920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95055e+03 1.00995e+04 3.95918e+01 1.63651e+00 -8.71497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72982e+04 -1.75366e+04 -1.16893e+05 3.14397e+04 -8.54535e+04 Temperature Pressure (bar) Constr. rmsd 3.22899e+02 8.92261e+01 1.92461e-04 DD step 4546999 load imb.: force 49.8% Step Time Lambda 4547000 90940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99028e+03 1.04197e+04 5.28906e+01 3.43898e+00 -8.77289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69411e+04 -1.78724e+04 -1.17076e+05 3.10675e+04 -8.60086e+04 Temperature Pressure (bar) Constr. rmsd 3.19076e+02 3.85276e-01 1.96101e-04 DD step 4547999 load imb.: force 42.4% Step Time Lambda 4548000 90960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04086e+03 1.03623e+04 4.21017e+01 6.11646e+00 -8.68944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72866e+04 -1.77639e+04 -1.16493e+05 3.14433e+04 -8.50501e+04 Temperature Pressure (bar) Constr. rmsd 3.22936e+02 -8.29884e+01 1.90625e-04 DD step 4548999 load imb.: force 43.5% Step Time Lambda 4549000 90980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25475e+03 1.00947e+04 3.86018e+01 3.20399e+00 -8.74173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69227e+04 -1.78069e+04 -1.16756e+05 3.16693e+04 -8.50863e+04 Temperature Pressure (bar) Constr. rmsd 3.25257e+02 -9.23077e+01 2.03063e-04 DD step 4549999 load imb.: force 47.0% Step Time Lambda 4550000 91000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24513e+03 1.01369e+04 4.40483e+01 2.83220e+00 -8.80730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70651e+04 -1.77960e+04 -1.17505e+05 3.12905e+04 -8.62148e+04 Temperature Pressure (bar) Constr. rmsd 3.21366e+02 -3.53655e+01 1.90960e-04 DD step 4550999 load imb.: force 47.6% Step Time Lambda 4551000 91020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98219e+03 1.02743e+04 4.05637e+01 3.08524e+00 -8.75958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76573e+04 -1.77329e+04 -1.17686e+05 3.10236e+04 -8.66623e+04 Temperature Pressure (bar) Constr. rmsd 3.18625e+02 6.08560e+01 1.85300e-04 DD step 4551999 load imb.: force 51.0% Step Time Lambda 4552000 91040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05126e+03 1.06835e+04 2.78109e+01 1.25215e+01 -8.72831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80320e+04 -1.78713e+04 -1.17411e+05 3.14910e+04 -8.59203e+04 Temperature Pressure (bar) Constr. rmsd 3.23426e+02 -5.43967e+01 1.98578e-04 DD step 4552999 load imb.: force 43.7% Step Time Lambda 4553000 91060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18591e+03 1.00932e+04 2.95843e+01 6.45782e+00 -8.72501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68832e+04 -1.77746e+04 -1.16593e+05 3.08500e+04 -8.57427e+04 Temperature Pressure (bar) Constr. rmsd 3.16842e+02 3.27981e+01 1.95812e-04 DD step 4553999 load imb.: force 44.4% Step Time Lambda 4554000 91080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28728e+03 1.03089e+04 3.90370e+01 4.57046e+00 -8.77205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71551e+04 -1.77926e+04 -1.17028e+05 3.15216e+04 -8.55067e+04 Temperature Pressure (bar) Constr. rmsd 3.23740e+02 -2.61850e+01 2.05635e-04 DD step 4554999 load imb.: force 44.0% Step Time Lambda 4555000 91100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04250e+03 1.05519e+04 1.59415e+01 7.23108e+00 -8.76721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76767e+04 -1.78317e+04 -1.17563e+05 3.12278e+04 -8.63352e+04 Temperature Pressure (bar) Constr. rmsd 3.20722e+02 2.31504e+01 1.94258e-04 DD step 4555999 load imb.: force 44.6% Step Time Lambda 4556000 91120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31618e+03 1.06042e+04 2.69895e+01 8.54767e+00 -8.76101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77565e+04 -1.79833e+04 -1.17394e+05 3.12547e+04 -8.61393e+04 Temperature Pressure (bar) Constr. rmsd 3.20998e+02 -1.74577e+01 1.88427e-04 DD step 4556999 load imb.: force 44.6% Step Time Lambda 4557000 91140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91512e+03 1.04716e+04 2.96274e+01 6.02103e+00 -8.78669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76651e+04 -1.78569e+04 -1.17966e+05 3.08079e+04 -8.71586e+04 Temperature Pressure (bar) Constr. rmsd 3.16410e+02 2.39847e+01 1.85823e-04 DD step 4557999 load imb.: force 46.6% Step Time Lambda 4558000 91160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34460e+03 1.04363e+04 2.70882e+01 7.83196e+00 -8.73530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73968e+04 -1.80786e+04 -1.17013e+05 3.14167e+04 -8.55959e+04 Temperature Pressure (bar) Constr. rmsd 3.22662e+02 5.03995e+01 1.96161e-04 DD step 4558999 load imb.: force 44.4% Step Time Lambda 4559000 91180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04336e+03 1.05321e+04 2.57258e+01 6.91487e+00 -8.78794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70388e+04 -1.78377e+04 -1.17148e+05 3.08169e+04 -8.63309e+04 Temperature Pressure (bar) Constr. rmsd 3.16502e+02 -5.24879e+01 1.85716e-04 DD step 4559999 load imb.: force 43.1% Step Time Lambda 4560000 91200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.45862e+03 1.03069e+04 3.06290e+01 6.88006e+00 -8.74638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73941e+04 -1.79965e+04 -1.17051e+05 3.13126e+04 -8.57389e+04 Temperature Pressure (bar) Constr. rmsd 3.21594e+02 -4.64110e+01 1.92864e-04 DD step 4560999 load imb.: force 44.2% Step Time Lambda 4561000 91220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14358e+03 1.04052e+04 2.91334e+01 1.08672e+00 -8.72117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72704e+04 -1.78491e+04 -1.16752e+05 3.10073e+04 -8.57449e+04 Temperature Pressure (bar) Constr. rmsd 3.18458e+02 -5.76287e+01 1.86548e-04 DD step 4561999 load imb.: force 45.2% Step Time Lambda 4562000 91240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09532e+03 1.04618e+04 3.18903e+01 6.34126e+00 -8.68526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77920e+04 -1.80366e+04 -1.17086e+05 3.14961e+04 -8.55897e+04 Temperature Pressure (bar) Constr. rmsd 3.23478e+02 2.40072e+01 1.94679e-04 DD step 4562999 load imb.: force 47.3% Step Time Lambda 4563000 91260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07858e+03 1.01715e+04 4.91692e+01 4.29259e+00 -8.78156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71412e+04 -1.77626e+04 -1.17416e+05 3.13072e+04 -8.61086e+04 Temperature Pressure (bar) Constr. rmsd 3.21538e+02 -6.99587e+00 1.89375e-04 DD step 4563999 load imb.: force 43.5% Step Time Lambda 4564000 91280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.47327e+03 1.04097e+04 3.77436e+01 4.79233e+00 -8.75544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78631e+04 -1.80658e+04 -1.17558e+05 3.10658e+04 -8.64920e+04 Temperature Pressure (bar) Constr. rmsd 3.19059e+02 2.44986e+01 1.84939e-04 DD step 4564999 load imb.: force 49.3% Step Time Lambda 4565000 91300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96505e+03 1.04948e+04 4.48175e+01 4.11962e+00 -8.75628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79806e+04 -1.77887e+04 -1.17823e+05 3.11388e+04 -8.66845e+04 Temperature Pressure (bar) Constr. rmsd 3.19809e+02 5.44042e+01 1.98272e-04 DD step 4565999 load imb.: force 47.5% Step Time Lambda 4566000 91320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05819e+03 1.04657e+04 4.12646e+01 4.59642e+00 -8.75169e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76443e+04 -1.79015e+04 -1.17493e+05 3.10272e+04 -8.64658e+04 Temperature Pressure (bar) Constr. rmsd 3.18662e+02 -2.18885e+01 2.05780e-04 DD step 4566999 load imb.: force 44.8% Step Time Lambda 4567000 91340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25912e+03 1.06863e+04 3.72061e+01 3.07073e+00 -8.73495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78693e+04 -1.80880e+04 -1.17321e+05 3.07076e+04 -8.66135e+04 Temperature Pressure (bar) Constr. rmsd 3.15379e+02 -3.53317e+01 2.02490e-04 DD step 4567999 load imb.: force 49.8% Step Time Lambda 4568000 91360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.77012e+03 1.02916e+04 3.83956e+01 3.78594e+00 -8.72208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74284e+04 -1.76847e+04 -1.17230e+05 3.15736e+04 -8.56564e+04 Temperature Pressure (bar) Constr. rmsd 3.24274e+02 -6.03714e+01 1.81453e-04 DD step 4568999 load imb.: force 46.6% Step Time Lambda 4569000 91380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20916e+03 1.03253e+04 4.23036e+01 6.07058e+00 -8.72309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72618e+04 -1.77959e+04 -1.16706e+05 3.11945e+04 -8.55112e+04 Temperature Pressure (bar) Constr. rmsd 3.20380e+02 -2.40785e+00 1.89513e-04 DD step 4569999 load imb.: force 45.0% Step Time Lambda 4570000 91400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08434e+03 1.03406e+04 3.82094e+01 3.42655e+00 -8.72132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78861e+04 -1.78633e+04 -1.17496e+05 3.08765e+04 -8.66195e+04 Temperature Pressure (bar) Constr. rmsd 3.17114e+02 -2.18712e+01 1.97042e-04 DD step 4570999 load imb.: force 42.2% Step Time Lambda 4571000 91420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05243e+03 1.04365e+04 2.64301e+01 4.98634e+00 -8.73256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74593e+04 -1.78901e+04 -1.17155e+05 3.16509e+04 -8.55037e+04 Temperature Pressure (bar) Constr. rmsd 3.25068e+02 -7.67515e+01 2.00180e-04 DD step 4571999 load imb.: force 45.0% Step Time Lambda 4572000 91440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98522e+03 1.00429e+04 2.85511e+01 6.25417e+00 -8.70974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74288e+04 -1.77666e+04 -1.17230e+05 3.11348e+04 -8.60951e+04 Temperature Pressure (bar) Constr. rmsd 3.19767e+02 1.47257e+01 1.89399e-04 DD step 4572999 load imb.: force 46.3% Step Time Lambda 4573000 91460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99326e+03 1.01580e+04 2.75125e+01 4.05751e+00 -8.69727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75029e+04 -1.77593e+04 -1.17052e+05 3.10526e+04 -8.59995e+04 Temperature Pressure (bar) Constr. rmsd 3.18923e+02 -4.31491e-01 1.93439e-04 DD step 4573999 load imb.: force 41.4% Step Time Lambda 4574000 91480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99935e+03 1.04877e+04 2.59521e+01 3.71535e+00 -8.77115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73325e+04 -1.79444e+04 -1.17472e+05 3.13903e+04 -8.60814e+04 Temperature Pressure (bar) Constr. rmsd 3.22391e+02 8.37065e+01 2.09567e-04 DD step 4574999 load imb.: force 46.7% Step Time Lambda 4575000 91500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.80078e+03 1.06522e+04 4.15443e+01 1.86765e+00 -8.69572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78968e+04 -1.77068e+04 -1.17064e+05 3.11808e+04 -8.58836e+04 Temperature Pressure (bar) Constr. rmsd 3.20239e+02 4.03083e+01 2.05672e-04 DD step 4575999 load imb.: force 43.7% Step Time Lambda 4576000 91520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91543e+03 1.04984e+04 4.47926e+01 4.23702e+00 -8.74636e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75409e+04 -1.77337e+04 -1.17275e+05 3.12988e+04 -8.59766e+04 Temperature Pressure (bar) Constr. rmsd 3.21451e+02 3.20529e+01 2.00497e-04 DD step 4576999 load imb.: force 50.5% Step Time Lambda 4577000 91540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20441e+03 1.03508e+04 3.70595e+01 2.32774e+00 -8.79510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69376e+04 -1.79122e+04 -1.17206e+05 3.15401e+04 -8.56662e+04 Temperature Pressure (bar) Constr. rmsd 3.23929e+02 -6.13234e+01 2.03471e-04 DD step 4577999 load imb.: force 46.1% Step Time Lambda 4578000 91560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06773e+03 1.01674e+04 4.22224e+01 4.26160e+00 -8.70286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74053e+04 -1.77382e+04 -1.16890e+05 3.10253e+04 -8.58652e+04 Temperature Pressure (bar) Constr. rmsd 3.18642e+02 -1.88860e+01 1.98233e-04 DD step 4578999 load imb.: force 46.1% Step Time Lambda 4579000 91580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02486e+03 1.05334e+04 3.29846e+01 2.63842e+00 -8.73170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76863e+04 -1.79348e+04 -1.17344e+05 3.07528e+04 -8.65913e+04 Temperature Pressure (bar) Constr. rmsd 3.15844e+02 5.89872e+01 1.89893e-04 DD step 4579999 load imb.: force 44.0% Step Time Lambda 4580000 91600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18272e+03 1.03871e+04 3.37200e+01 6.50559e+00 -8.76259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73769e+04 -1.78382e+04 -1.17231e+05 3.11361e+04 -8.60948e+04 Temperature Pressure (bar) Constr. rmsd 3.19781e+02 5.28432e+01 2.04265e-04 DD step 4580999 load imb.: force 41.9% Step Time Lambda 4581000 91620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00178e+03 1.01143e+04 3.06508e+01 4.88608e+00 -8.74777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69177e+04 -1.78796e+04 -1.17123e+05 3.11722e+04 -8.59512e+04 Temperature Pressure (bar) Constr. rmsd 3.20151e+02 2.73179e+01 1.90631e-04 DD step 4581999 load imb.: force 42.3% Step Time Lambda 4582000 91640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10315e+03 1.03257e+04 3.68200e+01 3.88474e+00 -8.77620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75136e+04 -1.78406e+04 -1.17647e+05 3.14516e+04 -8.61951e+04 Temperature Pressure (bar) Constr. rmsd 3.23021e+02 -4.69186e+01 1.90146e-04 DD step 4582999 load imb.: force 47.0% Step Time Lambda 4583000 91660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15649e+03 1.03681e+04 4.56165e+01 3.17771e+00 -8.74600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72303e+04 -1.77583e+04 -1.16875e+05 3.15464e+04 -8.53288e+04 Temperature Pressure (bar) Constr. rmsd 3.23995e+02 1.81667e+01 1.86186e-04 DD step 4583999 load imb.: force 43.8% Step Time Lambda 4584000 91680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21003e+03 1.06448e+04 3.87048e+01 3.47277e+00 -8.72370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78178e+04 -1.80076e+04 -1.17165e+05 3.11715e+04 -8.59938e+04 Temperature Pressure (bar) Constr. rmsd 3.20144e+02 -2.89763e+01 1.89327e-04 DD step 4584999 load imb.: force 50.0% Step Time Lambda 4585000 91700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14886e+03 1.03527e+04 3.35605e+01 5.37462e+00 -8.75834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76969e+04 -1.77647e+04 -1.17505e+05 3.07394e+04 -8.67651e+04 Temperature Pressure (bar) Constr. rmsd 3.15706e+02 -4.99717e+01 1.86193e-04 DD step 4585999 load imb.: force 46.7% Step Time Lambda 4586000 91720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06998e+03 1.03577e+04 4.50496e+01 4.82529e+00 -8.71331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78456e+04 -1.79038e+04 -1.17405e+05 3.14680e+04 -8.59370e+04 Temperature Pressure (bar) Constr. rmsd 3.23189e+02 1.35248e+02 2.03035e-04 DD step 4586999 load imb.: force 44.3% Step Time Lambda 4587000 91740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09983e+03 1.01657e+04 3.35860e+01 3.24738e+00 -8.70156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72365e+04 -1.79092e+04 -1.16859e+05 3.15708e+04 -8.52882e+04 Temperature Pressure (bar) Constr. rmsd 3.24245e+02 3.31113e+00 1.89935e-04 DD step 4587999 load imb.: force 45.4% Step Time Lambda 4588000 91760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94610e+03 1.03489e+04 3.00197e+01 4.50563e+00 -8.78890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73466e+04 -1.78905e+04 -1.17797e+05 3.06464e+04 -8.71502e+04 Temperature Pressure (bar) Constr. rmsd 3.14751e+02 1.64514e+01 1.89869e-04 DD step 4588999 load imb.: force 45.9% Step Time Lambda 4589000 91780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91092e+03 1.02640e+04 3.65221e+01 3.35533e+00 -8.79933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73917e+04 -1.77320e+04 -1.17902e+05 3.12244e+04 -8.66778e+04 Temperature Pressure (bar) Constr. rmsd 3.20687e+02 4.16623e+01 1.98327e-04 DD step 4589999 load imb.: force 45.1% Step Time Lambda 4590000 91800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20729e+03 1.01518e+04 4.39603e+01 1.88008e+00 -8.77726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73587e+04 -1.76704e+04 -1.17397e+05 3.08760e+04 -8.65208e+04 Temperature Pressure (bar) Constr. rmsd 3.17110e+02 -4.70949e+01 1.97310e-04 DD step 4590999 load imb.: force 42.7% Step Time Lambda 4591000 91820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01278e+03 1.04428e+04 2.87833e+01 6.59062e+00 -8.75982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79171e+04 -1.77496e+04 -1.17774e+05 3.11285e+04 -8.66455e+04 Temperature Pressure (bar) Constr. rmsd 3.19703e+02 -3.85612e+01 1.95705e-04 DD step 4591999 load imb.: force 42.7% Step Time Lambda 4592000 91840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11879e+03 1.04267e+04 3.93599e+01 3.43588e+00 -8.72287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79102e+04 -1.78664e+04 -1.17417e+05 3.11119e+04 -8.63052e+04 Temperature Pressure (bar) Constr. rmsd 3.19532e+02 3.79510e+01 1.95071e-04 DD step 4592999 load imb.: force 46.8% Step Time Lambda 4593000 91860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26318e+03 1.01541e+04 3.94935e+01 5.54938e+00 -8.72201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75748e+04 -1.78968e+04 -1.17229e+05 3.13346e+04 -8.58947e+04 Temperature Pressure (bar) Constr. rmsd 3.21819e+02 3.29022e+01 1.98365e-04 DD step 4593999 load imb.: force 48.9% Step Time Lambda 4594000 91880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30794e+03 1.02118e+04 3.45578e+01 2.48595e+00 -8.79940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72356e+04 -1.79666e+04 -1.17639e+05 3.10920e+04 -8.65474e+04 Temperature Pressure (bar) Constr. rmsd 3.19328e+02 2.57523e+00 1.98871e-04 DD step 4594999 load imb.: force 45.3% Step Time Lambda 4595000 91900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92501e+03 1.05705e+04 3.62576e+01 2.16529e+00 -8.78137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73015e+04 -1.77056e+04 -1.17287e+05 3.11542e+04 -8.61326e+04 Temperature Pressure (bar) Constr. rmsd 3.19967e+02 -8.91223e+01 1.94271e-04 DD step 4595999 load imb.: force 44.8% Step Time Lambda 4596000 91920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00962e+03 1.05045e+04 5.97907e+01 3.09694e+00 -8.74794e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77545e+04 -1.79065e+04 -1.17563e+05 3.10536e+04 -8.65098e+04 Temperature Pressure (bar) Constr. rmsd 3.18933e+02 6.07730e+01 1.93005e-04 DD step 4596999 load imb.: force 47.9% Step Time Lambda 4597000 91940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30404e+03 1.02348e+04 2.39994e+01 5.05086e+00 -8.72514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79103e+04 -1.77600e+04 -1.17354e+05 3.12421e+04 -8.61116e+04 Temperature Pressure (bar) Constr. rmsd 3.20870e+02 3.43726e+01 2.10818e-04 DD step 4597999 load imb.: force 43.5% Step Time Lambda 4598000 91960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10846e+03 1.00623e+04 3.25681e+01 8.54111e+00 -8.72951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70624e+04 -1.77922e+04 -1.16938e+05 3.12337e+04 -8.57041e+04 Temperature Pressure (bar) Constr. rmsd 3.20783e+02 -8.33613e+01 1.93291e-04 DD step 4598999 load imb.: force 45.5% Step Time Lambda 4599000 91980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23489e+03 1.03518e+04 4.79746e+01 4.63861e+00 -8.69780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75611e+04 -1.79477e+04 -1.16847e+05 3.14552e+04 -8.53923e+04 Temperature Pressure (bar) Constr. rmsd 3.23057e+02 -2.51561e+01 1.98662e-04 DD step 4599999 load imb.: force 44.1% Step Time Lambda 4600000 92000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24722e+03 1.03014e+04 5.02187e+01 2.49730e+00 -8.77106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71795e+04 -1.79465e+04 -1.17235e+05 3.10982e+04 -8.61371e+04 Temperature Pressure (bar) Constr. rmsd 3.19391e+02 5.70052e+00 1.83252e-04 DD step 4600999 load imb.: force 47.9% Step Time Lambda 4601000 92020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23682e+03 1.01915e+04 3.48252e+01 1.25776e+01 -8.76308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81534e+04 -1.80266e+04 -1.18335e+05 3.08590e+04 -8.74762e+04 Temperature Pressure (bar) Constr. rmsd 3.16934e+02 7.12636e+01 1.90601e-04 DD step 4601999 load imb.: force 48.8% Step Time Lambda 4602000 92040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13643e+03 1.02729e+04 3.95251e+01 3.39517e+00 -8.68122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73009e+04 -1.76291e+04 -1.16290e+05 3.14811e+04 -8.48088e+04 Temperature Pressure (bar) Constr. rmsd 3.23324e+02 -3.05856e+01 1.95788e-04 DD step 4602999 load imb.: force 46.5% Step Time Lambda 4603000 92060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17253e+03 1.02895e+04 4.06443e+01 7.95344e+00 -8.67887e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73724e+04 -1.78519e+04 -1.16502e+05 3.11239e+04 -8.53785e+04 Temperature Pressure (bar) Constr. rmsd 3.19655e+02 -1.55195e+01 1.84135e-04 DD step 4603999 load imb.: force 47.1% Step Time Lambda 4604000 92080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21287e+03 9.99300e+03 1.84651e+01 8.94092e+00 -8.69452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73126e+04 -1.78302e+04 -1.16855e+05 3.11407e+04 -8.57140e+04 Temperature Pressure (bar) Constr. rmsd 3.19828e+02 -8.15683e+01 1.95334e-04 DD step 4604999 load imb.: force 45.6% Step Time Lambda 4605000 92100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23557e+03 1.02759e+04 2.18264e+01 6.92650e+00 -8.75560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77842e+04 -1.77461e+04 -1.17546e+05 3.11460e+04 -8.64002e+04 Temperature Pressure (bar) Constr. rmsd 3.19882e+02 3.21204e+01 1.86839e-04 DD step 4605999 load imb.: force 45.2% Step Time Lambda 4606000 92120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25694e+03 1.04248e+04 4.06551e+01 3.00106e+00 -8.77658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72954e+04 -1.77738e+04 -1.17110e+05 3.12533e+04 -8.58562e+04 Temperature Pressure (bar) Constr. rmsd 3.20985e+02 2.45043e+01 1.88310e-04 DD step 4606999 load imb.: force 43.2% Step Time Lambda 4607000 92140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13740e+03 1.00448e+04 3.23488e+01 3.86936e+00 -8.71647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70765e+04 -1.78607e+04 -1.16883e+05 3.08935e+04 -8.59899e+04 Temperature Pressure (bar) Constr. rmsd 3.17289e+02 4.93674e+01 1.80717e-04 DD step 4607999 load imb.: force 45.9% Step Time Lambda 4608000 92160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18578e+03 1.04137e+04 4.36769e+01 4.03275e+00 -8.74017e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77353e+04 -1.78927e+04 -1.17383e+05 3.11956e+04 -8.61869e+04 Temperature Pressure (bar) Constr. rmsd 3.20391e+02 -3.35081e+01 2.04297e-04 DD step 4608999 load imb.: force 44.7% Step Time Lambda 4609000 92180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34599e+03 1.01576e+04 3.33333e+01 6.63452e+00 -8.69706e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74900e+04 -1.78485e+04 -1.16766e+05 3.08690e+04 -8.58965e+04 Temperature Pressure (bar) Constr. rmsd 3.17038e+02 1.98395e+01 1.98907e-04 DD step 4609999 load imb.: force 45.2% Step Time Lambda 4610000 92200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26803e+03 1.01380e+04 4.96145e+01 1.91795e+00 -8.73931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67935e+04 -1.77952e+04 -1.16524e+05 3.13292e+04 -8.51950e+04 Temperature Pressure (bar) Constr. rmsd 3.21764e+02 -2.46683e+01 2.08720e-04 DD step 4610999 load imb.: force 45.7% Step Time Lambda 4611000 92220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08769e+03 1.02226e+04 7.35381e+01 5.93801e-01 -8.75520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70545e+04 -1.78732e+04 -1.17095e+05 3.09756e+04 -8.61197e+04 Temperature Pressure (bar) Constr. rmsd 3.18132e+02 -5.55486e+01 2.18115e-04 DD step 4611999 load imb.: force 50.9% Step Time Lambda 4612000 92240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94307e+03 1.02908e+04 4.92514e+01 2.65890e+00 -8.76296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75655e+04 -1.78148e+04 -1.17724e+05 3.09959e+04 -8.67282e+04 Temperature Pressure (bar) Constr. rmsd 3.18340e+02 4.24001e+01 1.98216e-04 DD step 4612999 load imb.: force 43.0% Step Time Lambda 4613000 92260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08889e+03 1.03023e+04 5.26027e+01 1.17002e+01 -8.71444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70515e+04 -1.77579e+04 -1.16498e+05 3.11235e+04 -8.53748e+04 Temperature Pressure (bar) Constr. rmsd 3.19651e+02 -6.32986e+00 2.03511e-04 DD step 4613999 load imb.: force 41.2% Step Time Lambda 4614000 92280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19661e+03 1.06063e+04 4.03943e+01 4.21477e+00 -8.75340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77809e+04 -1.80607e+04 -1.17528e+05 3.10345e+04 -8.64936e+04 Temperature Pressure (bar) Constr. rmsd 3.18737e+02 -4.34464e+01 1.95458e-04 DD step 4614999 load imb.: force 47.5% Step Time Lambda 4615000 92300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07461e+03 1.02139e+04 4.93409e+01 4.63346e+00 -8.74590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74479e+04 -1.76227e+04 -1.17187e+05 3.10595e+04 -8.61276e+04 Temperature Pressure (bar) Constr. rmsd 3.18993e+02 4.25337e+01 1.95738e-04 DD step 4615999 load imb.: force 44.6% Step Time Lambda 4616000 92320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.33169e+03 1.04858e+04 5.24058e+01 3.02792e+00 -8.76665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74416e+04 -1.78184e+04 -1.17054e+05 3.07834e+04 -8.62702e+04 Temperature Pressure (bar) Constr. rmsd 3.16158e+02 -3.22579e+01 1.88763e-04 DD step 4616999 load imb.: force 48.3% Step Time Lambda 4617000 92340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93385e+03 1.03009e+04 3.84018e+01 4.42056e+00 -8.81835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69430e+04 -1.76588e+04 -1.17508e+05 3.16165e+04 -8.58913e+04 Temperature Pressure (bar) Constr. rmsd 3.24715e+02 3.95995e+01 1.95642e-04 DD step 4617999 load imb.: force 41.2% Step Time Lambda 4618000 92360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28899e+03 1.03797e+04 5.13514e+01 5.88645e+00 -8.76711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74716e+04 -1.78720e+04 -1.17289e+05 3.09037e+04 -8.63851e+04 Temperature Pressure (bar) Constr. rmsd 3.17394e+02 8.70065e+00 1.91692e-04 DD step 4618999 load imb.: force 44.5% Step Time Lambda 4619000 92380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09829e+03 1.03065e+04 5.19877e+01 1.29481e+00 -8.77166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66958e+04 -1.77610e+04 -1.16715e+05 3.13560e+04 -8.53593e+04 Temperature Pressure (bar) Constr. rmsd 3.22039e+02 -7.71973e+01 2.03211e-04 DD step 4619999 load imb.: force 44.3% Step Time Lambda 4620000 92400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42298e+03 1.03282e+04 3.02054e+01 8.42138e+00 -8.71999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79280e+04 -1.79271e+04 -1.17265e+05 3.14220e+04 -8.58432e+04 Temperature Pressure (bar) Constr. rmsd 3.22717e+02 3.88826e+01 1.97421e-04 DD step 4620999 load imb.: force 48.6% Step Time Lambda 4621000 92420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13886e+03 1.03468e+04 3.47782e+01 7.44611e+00 -8.72111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69270e+04 -1.77779e+04 -1.16388e+05 3.11524e+04 -8.52357e+04 Temperature Pressure (bar) Constr. rmsd 3.19948e+02 -4.95853e+01 2.09326e-04 DD step 4621999 load imb.: force 47.5% Step Time Lambda 4622000 92440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97298e+03 1.03198e+04 4.17981e+01 7.51358e+00 -8.70106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76325e+04 -1.77938e+04 -1.17095e+05 3.13459e+04 -8.57488e+04 Temperature Pressure (bar) Constr. rmsd 3.21935e+02 -1.35589e+00 2.05348e-04 DD step 4622999 load imb.: force 42.8% Step Time Lambda 4623000 92460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12272e+03 1.05276e+04 3.90860e+01 1.25340e+00 -8.72282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72652e+04 -1.78792e+04 -1.16682e+05 3.10031e+04 -8.56788e+04 Temperature Pressure (bar) Constr. rmsd 3.18415e+02 2.06940e+01 1.92638e-04 DD step 4623999 load imb.: force 45.1% Step Time Lambda 4624000 92480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89330e+03 1.03350e+04 3.65871e+01 6.13898e+00 -8.71068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74529e+04 -1.76462e+04 -1.16935e+05 3.12950e+04 -8.56399e+04 Temperature Pressure (bar) Constr. rmsd 3.21412e+02 -3.01870e+01 1.86393e-04 DD step 4624999 load imb.: force 41.7% Step Time Lambda 4625000 92500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12637e+03 1.03243e+04 4.58200e+01 5.25757e+00 -8.81240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69914e+04 -1.76011e+04 -1.17215e+05 3.08015e+04 -8.64133e+04 Temperature Pressure (bar) Constr. rmsd 3.16344e+02 1.06927e+01 1.99723e-04 DD step 4625999 load imb.: force 41.9% Step Time Lambda 4626000 92520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29117e+03 1.01334e+04 4.24545e+01 5.22735e+00 -8.76197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73793e+04 -1.78284e+04 -1.17355e+05 3.14052e+04 -8.59499e+04 Temperature Pressure (bar) Constr. rmsd 3.22545e+02 -2.57687e+01 1.97402e-04 DD step 4626999 load imb.: force 43.2% Step Time Lambda 4627000 92540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91443e+03 1.03473e+04 3.43623e+01 2.82305e+00 -8.69307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81979e+04 -1.80168e+04 -1.17846e+05 3.11825e+04 -8.66639e+04 Temperature Pressure (bar) Constr. rmsd 3.20257e+02 2.67161e+00 1.90116e-04 DD step 4627999 load imb.: force 44.7% Step Time Lambda 4628000 92560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02564e+03 1.01715e+04 2.86526e+01 6.28238e+00 -8.75367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72902e+04 -1.76409e+04 -1.17236e+05 3.10372e+04 -8.61986e+04 Temperature Pressure (bar) Constr. rmsd 3.18764e+02 1.33422e+00 1.81269e-04 DD step 4628999 load imb.: force 47.3% Step Time Lambda 4629000 92580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99257e+03 1.04441e+04 2.00434e+01 6.23436e+00 -8.68587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76497e+04 -1.78076e+04 -1.16853e+05 3.10740e+04 -8.57790e+04 Temperature Pressure (bar) Constr. rmsd 3.19143e+02 -9.16259e+01 1.97621e-04 DD step 4629999 load imb.: force 47.7% Step Time Lambda 4630000 92600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32947e+03 1.02674e+04 4.40581e+01 1.96470e+00 -8.79983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69660e+04 -1.77185e+04 -1.17040e+05 3.10146e+04 -8.60253e+04 Temperature Pressure (bar) Constr. rmsd 3.18533e+02 -3.07292e+01 1.92382e-04 DD step 4630999 load imb.: force 45.0% Step Time Lambda 4631000 92620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.78757e+03 1.04256e+04 3.77675e+01 4.90304e+00 -8.73195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72566e+04 -1.77554e+04 -1.17076e+05 3.09821e+04 -8.60935e+04 Temperature Pressure (bar) Constr. rmsd 3.18199e+02 -7.15661e+00 1.85647e-04 DD step 4631999 load imb.: force 44.7% Step Time Lambda 4632000 92640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15305e+03 1.02269e+04 3.63125e+01 1.13464e+01 -8.73947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75349e+04 -1.77337e+04 -1.17236e+05 3.11932e+04 -8.60426e+04 Temperature Pressure (bar) Constr. rmsd 3.20367e+02 1.08669e+01 1.92295e-04 DD step 4632999 load imb.: force 46.4% Step Time Lambda 4633000 92660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92471e+03 1.03001e+04 3.47662e+01 3.75944e+00 -8.72379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72964e+04 -1.77452e+04 -1.17016e+05 3.11499e+04 -8.58663e+04 Temperature Pressure (bar) Constr. rmsd 3.19922e+02 4.82504e+01 1.86597e-04 DD step 4633999 load imb.: force 47.4% Step Time Lambda 4634000 92680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08958e+03 1.01934e+04 3.43010e+01 4.78316e+00 -8.75759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72706e+04 -1.79129e+04 -1.17437e+05 3.09930e+04 -8.64442e+04 Temperature Pressure (bar) Constr. rmsd 3.18311e+02 6.97911e+01 1.95826e-04 DD step 4634999 load imb.: force 45.0% Step Time Lambda 4635000 92700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15250e+03 1.03673e+04 2.43480e+01 2.15629e+00 -8.68245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76325e+04 -1.78995e+04 -1.16810e+05 3.08237e+04 -8.59865e+04 Temperature Pressure (bar) Constr. rmsd 3.16572e+02 -4.46462e+01 2.04982e-04 DD step 4635999 load imb.: force 46.0% Step Time Lambda 4636000 92720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18416e+03 1.05486e+04 3.43941e+01 4.33493e+00 -8.73226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80992e+04 -1.79587e+04 -1.17609e+05 3.13457e+04 -8.62633e+04 Temperature Pressure (bar) Constr. rmsd 3.21933e+02 -1.35116e+01 2.03990e-04 DD step 4636999 load imb.: force 43.4% Step Time Lambda 4637000 92740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14152e+03 1.04951e+04 3.08867e+01 5.56458e+00 -8.74023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68946e+04 -1.78852e+04 -1.16509e+05 3.06009e+04 -8.59082e+04 Temperature Pressure (bar) Constr. rmsd 3.14284e+02 -9.40636e+01 1.95013e-04 DD step 4637999 load imb.: force 46.0% Step Time Lambda 4638000 92760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02960e+03 1.03769e+04 4.32482e+01 7.23851e+00 -8.72985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79291e+04 -1.78649e+04 -1.17635e+05 3.05292e+04 -8.71062e+04 Temperature Pressure (bar) Constr. rmsd 3.13548e+02 -3.47594e+01 1.89636e-04 DD step 4638999 load imb.: force 44.3% Step Time Lambda 4639000 92780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.48910e+03 1.04517e+04 4.53707e+01 2.57092e+00 -8.76200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73866e+04 -1.80056e+04 -1.17023e+05 3.13447e+04 -8.56787e+04 Temperature Pressure (bar) Constr. rmsd 3.21923e+02 -1.01246e+02 2.12339e-04 DD step 4639999 load imb.: force 47.0% Step Time Lambda 4640000 92800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11994e+03 1.04649e+04 5.00570e+01 2.83900e+00 -8.73421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74610e+04 -1.79135e+04 -1.17079e+05 3.12534e+04 -8.58254e+04 Temperature Pressure (bar) Constr. rmsd 3.20986e+02 1.02068e+01 1.93207e-04 DD step 4640999 load imb.: force 44.2% Step Time Lambda 4641000 92820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25404e+03 1.05667e+04 5.80861e+01 5.87856e+00 -8.74985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76425e+04 -1.79225e+04 -1.17179e+05 3.16870e+04 -8.54918e+04 Temperature Pressure (bar) Constr. rmsd 3.25439e+02 7.09738e+01 1.99560e-04 DD step 4641999 load imb.: force 44.2% Step Time Lambda 4642000 92840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15066e+03 1.02500e+04 4.93156e+01 4.46769e+00 -8.72982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75538e+04 -1.76979e+04 -1.17095e+05 3.12245e+04 -8.58709e+04 Temperature Pressure (bar) Constr. rmsd 3.20689e+02 4.71747e+01 1.97875e-04 DD step 4642999 load imb.: force 46.6% Step Time Lambda 4643000 92860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08137e+03 1.02882e+04 6.55750e+01 4.88175e+00 -8.73084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73445e+04 -1.75845e+04 -1.16797e+05 3.14406e+04 -8.53568e+04 Temperature Pressure (bar) Constr. rmsd 3.22908e+02 9.02470e+01 1.89193e-04 DD step 4643999 load imb.: force 42.4% Step Time Lambda 4644000 92880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14543e+03 1.02195e+04 4.23071e+01 6.53560e+00 -8.73820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69806e+04 -1.78396e+04 -1.16788e+05 3.07644e+04 -8.60241e+04 Temperature Pressure (bar) Constr. rmsd 3.15963e+02 -5.20723e+01 1.80531e-04 DD step 4644999 load imb.: force 45.0% Step Time Lambda 4645000 92900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06432e+03 1.04866e+04 4.02886e+01 3.24654e+00 -8.76774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70262e+04 -1.78244e+04 -1.16933e+05 3.11740e+04 -8.57595e+04 Temperature Pressure (bar) Constr. rmsd 3.20170e+02 -6.95166e+01 1.92219e-04 DD step 4645999 load imb.: force 42.1% Step Time Lambda 4646000 92920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97724e+03 1.02906e+04 3.27635e+01 5.02707e+00 -8.75086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68827e+04 -1.77500e+04 -1.16836e+05 3.12737e+04 -8.55619e+04 Temperature Pressure (bar) Constr. rmsd 3.21194e+02 -6.43276e+01 2.05994e-04 DD step 4646999 load imb.: force 48.7% Step Time Lambda 4647000 92940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20944e+03 1.01983e+04 2.05788e+01 7.40615e+00 -8.77223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73630e+04 -1.78363e+04 -1.17486e+05 3.13073e+04 -8.61786e+04 Temperature Pressure (bar) Constr. rmsd 3.21539e+02 3.39001e+00 1.87639e-04 DD step 4647999 load imb.: force 44.7% Step Time Lambda 4648000 92960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31059e+03 1.02855e+04 3.55051e+01 4.90224e+00 -8.76592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75152e+04 -1.79779e+04 -1.17516e+05 3.13067e+04 -8.62092e+04 Temperature Pressure (bar) Constr. rmsd 3.21533e+02 -1.60899e+01 1.92731e-04 DD step 4648999 load imb.: force 45.1% Step Time Lambda 4649000 92980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.83571e+03 1.03668e+04 4.25044e+01 7.85722e+00 -8.74141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76893e+04 -1.76487e+04 -1.17499e+05 3.13359e+04 -8.61632e+04 Temperature Pressure (bar) Constr. rmsd 3.21833e+02 1.67458e+01 1.98321e-04 DD step 4649999 load imb.: force 43.9% Step Time Lambda 4650000 93000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11134e+03 1.04312e+04 2.10831e+01 9.74976e+00 -8.75882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70990e+04 -1.78154e+04 -1.16929e+05 3.08231e+04 -8.61063e+04 Temperature Pressure (bar) Constr. rmsd 3.16565e+02 -6.00990e+01 1.96909e-04 DD step 4650999 load imb.: force 45.6% Step Time Lambda 4651000 93020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12573e+03 1.04776e+04 3.85788e+01 4.66915e+00 -8.76325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72948e+04 -1.78247e+04 -1.17105e+05 3.14819e+04 -8.56235e+04 Temperature Pressure (bar) Constr. rmsd 3.23332e+02 2.17395e+01 1.91173e-04 DD step 4651999 load imb.: force 42.9% Step Time Lambda 4652000 93040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26365e+03 1.03860e+04 5.39172e+01 4.33403e+00 -8.70955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75300e+04 -1.78869e+04 -1.16805e+05 3.09841e+04 -8.58205e+04 Temperature Pressure (bar) Constr. rmsd 3.18220e+02 1.08668e+01 1.84115e-04 DD step 4652999 load imb.: force 42.7% Step Time Lambda 4653000 93060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24719e+03 1.04318e+04 3.65817e+01 4.12889e+00 -8.77718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77789e+04 -1.78751e+04 -1.17706e+05 3.11457e+04 -8.65605e+04 Temperature Pressure (bar) Constr. rmsd 3.19880e+02 -3.44661e+01 2.03652e-04 DD step 4653999 load imb.: force 45.4% Step Time Lambda 4654000 93080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21687e+03 1.03514e+04 4.83089e+01 4.72755e+00 -8.72171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79022e+04 -1.78649e+04 -1.17363e+05 3.08547e+04 -8.65082e+04 Temperature Pressure (bar) Constr. rmsd 3.16891e+02 5.72321e+01 1.93791e-04 DD step 4654999 load imb.: force 41.7% Step Time Lambda 4655000 93100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07189e+03 1.03099e+04 3.12312e+01 1.35142e+01 -8.69751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74170e+04 -1.78356e+04 -1.16801e+05 3.17376e+04 -8.50636e+04 Temperature Pressure (bar) Constr. rmsd 3.25959e+02 2.69009e+01 1.91044e-04 DD step 4655999 load imb.: force 44.8% Step Time Lambda 4656000 93120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91623e+03 1.04556e+04 3.79134e+01 2.87829e+00 -8.71572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77657e+04 -1.77729e+04 -1.17283e+05 3.11175e+04 -8.61657e+04 Temperature Pressure (bar) Constr. rmsd 3.19589e+02 2.23920e+01 1.90853e-04 DD step 4656999 load imb.: force 42.1% Step Time Lambda 4657000 93140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94134e+03 1.04435e+04 5.86630e+01 8.21749e+00 -8.74781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68082e+04 -1.75420e+04 -1.16377e+05 3.12396e+04 -8.51370e+04 Temperature Pressure (bar) Constr. rmsd 3.20843e+02 3.29767e+01 1.97312e-04 DD step 4657999 load imb.: force 44.2% Step Time Lambda 4658000 93160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29488e+03 1.04941e+04 5.59997e+01 6.76371e+00 -8.78699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77881e+04 -1.80373e+04 -1.17844e+05 3.08534e+04 -8.69902e+04 Temperature Pressure (bar) Constr. rmsd 3.16877e+02 -1.96506e+01 2.01938e-04 DD step 4658999 load imb.: force 43.1% Step Time Lambda 4659000 93180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09212e+03 1.02645e+04 4.59538e+01 3.16789e+00 -8.72299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76168e+04 -1.78980e+04 -1.17339e+05 3.14275e+04 -8.59114e+04 Temperature Pressure (bar) Constr. rmsd 3.22774e+02 -3.34570e+01 1.99434e-04 DD step 4659999 load imb.: force 45.6% Step Time Lambda 4660000 93200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08466e+03 1.00695e+04 4.44440e+01 3.71765e+00 -8.74293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68687e+04 -1.76876e+04 -1.16783e+05 3.11958e+04 -8.55875e+04 Temperature Pressure (bar) Constr. rmsd 3.20393e+02 -9.25958e+00 1.98809e-04 DD step 4660999 load imb.: force 41.3% Step Time Lambda 4661000 93220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28327e+03 1.02664e+04 2.56992e+01 1.08609e+00 -8.75576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74668e+04 -1.78105e+04 -1.17258e+05 3.14309e+04 -8.58276e+04 Temperature Pressure (bar) Constr. rmsd 3.22808e+02 2.75161e+01 2.03392e-04 DD step 4661999 load imb.: force 44.5% Step Time Lambda 4662000 93240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37743e+03 1.03902e+04 3.42512e+01 4.79212e+00 -8.76888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70021e+04 -1.79735e+04 -1.16858e+05 3.09752e+04 -8.58826e+04 Temperature Pressure (bar) Constr. rmsd 3.18128e+02 -9.46993e+01 1.95848e-04 DD step 4662999 load imb.: force 47.1% Step Time Lambda 4663000 93260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17252e+03 1.03919e+04 4.04574e+01 6.13018e+00 -8.71126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78457e+04 -1.77077e+04 -1.17055e+05 3.10368e+04 -8.60182e+04 Temperature Pressure (bar) Constr. rmsd 3.18761e+02 -1.97554e-03 1.93593e-04 DD step 4663999 load imb.: force 48.8% Step Time Lambda 4664000 93280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40662e+03 1.04474e+04 2.06683e+01 5.85380e+00 -8.71048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76429e+04 -1.78713e+04 -1.16739e+05 3.10750e+04 -8.56636e+04 Temperature Pressure (bar) Constr. rmsd 3.19153e+02 2.32391e+01 1.91091e-04 DD step 4664999 load imb.: force 46.0% Step Time Lambda 4665000 93300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10220e+03 1.03123e+04 4.42730e+01 3.74543e+00 -8.72616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73592e+04 -1.76803e+04 -1.16838e+05 3.15719e+04 -8.52666e+04 Temperature Pressure (bar) Constr. rmsd 3.24256e+02 4.70436e+01 2.12044e-04 DD step 4665999 load imb.: force 45.9% Step Time Lambda 4666000 93320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14137e+03 1.05038e+04 2.34003e+01 5.52746e+00 -8.73148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76458e+04 -1.80452e+04 -1.17332e+05 3.18006e+04 -8.55311e+04 Temperature Pressure (bar) Constr. rmsd 3.26605e+02 7.67529e+01 1.98717e-04 DD step 4666999 load imb.: force 43.0% Step Time Lambda 4667000 93340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19080e+03 1.04674e+04 4.59684e+01 9.21676e+00 -8.72372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71641e+04 -1.78179e+04 -1.16506e+05 3.08452e+04 -8.56606e+04 Temperature Pressure (bar) Constr. rmsd 3.16793e+02 -9.89541e+00 1.85352e-04 DD step 4667999 load imb.: force 43.8% Step Time Lambda 4668000 93360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21906e+03 1.03090e+04 2.45807e+01 7.69325e+00 -8.76959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71982e+04 -1.79523e+04 -1.17286e+05 3.14377e+04 -8.58484e+04 Temperature Pressure (bar) Constr. rmsd 3.22878e+02 -3.40539e+01 2.09064e-04 DD step 4668999 load imb.: force 46.7% Step Time Lambda 4669000 93380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46384e+03 1.05507e+04 3.90219e+01 3.25590e+00 -8.76778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.82401e+04 -1.80750e+04 -1.17936e+05 3.12377e+04 -8.66984e+04 Temperature Pressure (bar) Constr. rmsd 3.20824e+02 9.69995e-01 1.87332e-04 DD step 4669999 load imb.: force 47.8% Step Time Lambda 4670000 93400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03821e+03 1.02546e+04 3.23539e+01 7.06519e+00 -8.67679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75867e+04 -1.78865e+04 -1.16909e+05 3.06541e+04 -8.62548e+04 Temperature Pressure (bar) Constr. rmsd 3.14830e+02 2.56244e+01 1.94797e-04 DD step 4670999 load imb.: force 41.8% Step Time Lambda 4671000 93420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37946e+03 1.05526e+04 4.61442e+01 2.47953e+00 -8.74270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72668e+04 -1.79696e+04 -1.16683e+05 3.14280e+04 -8.52548e+04 Temperature Pressure (bar) Constr. rmsd 3.22778e+02 5.62394e+00 2.00831e-04 DD step 4671999 load imb.: force 46.0% Step Time Lambda 4672000 93440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08576e+03 1.03688e+04 3.82217e+01 1.79257e+00 -8.76063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73246e+04 -1.78283e+04 -1.17265e+05 3.08010e+04 -8.64636e+04 Temperature Pressure (bar) Constr. rmsd 3.16339e+02 2.72023e+01 1.94226e-04 DD step 4672999 load imb.: force 45.0% Step Time Lambda 4673000 93460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90460e+03 1.03912e+04 3.93097e+01 1.49697e+00 -8.71924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74714e+04 -1.76487e+04 -1.16976e+05 3.06785e+04 -8.62973e+04 Temperature Pressure (bar) Constr. rmsd 3.15081e+02 7.34340e+00 1.85549e-04 DD step 4673999 load imb.: force 41.8% Step Time Lambda 4674000 93480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22497e+03 1.01237e+04 3.34377e+01 2.42662e+00 -8.78500e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69443e+04 -1.77784e+04 -1.17188e+05 3.08264e+04 -8.63618e+04 Temperature Pressure (bar) Constr. rmsd 3.16600e+02 2.03455e+01 1.90412e-04 DD step 4674999 load imb.: force 44.7% Step Time Lambda 4675000 93500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91596e+03 1.02895e+04 2.95892e+01 3.69113e+00 -8.78699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70241e+04 -1.77451e+04 -1.17400e+05 3.06730e+04 -8.67273e+04 Temperature Pressure (bar) Constr. rmsd 3.15024e+02 1.14148e+01 1.87758e-04 DD step 4675999 load imb.: force 44.9% Step Time Lambda 4676000 93520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14145e+03 1.01022e+04 5.28177e+01 4.47966e+00 -8.71321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74903e+04 -1.78178e+04 -1.17139e+05 3.13261e+04 -8.58132e+04 Temperature Pressure (bar) Constr. rmsd 3.21731e+02 -5.28254e+01 1.97746e-04 DD step 4676999 load imb.: force 48.6% Step Time Lambda 4677000 93540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.49022e+03 1.02940e+04 2.52139e+01 3.72400e+00 -8.72325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76673e+04 -1.78913e+04 -1.16978e+05 3.09366e+04 -8.60414e+04 Temperature Pressure (bar) Constr. rmsd 3.17732e+02 4.56408e+01 1.88801e-04 DD step 4677999 load imb.: force 46.3% Step Time Lambda 4678000 93560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32019e+03 1.03058e+04 4.14111e+01 3.29232e+00 -8.71775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75120e+04 -1.76729e+04 -1.16692e+05 3.13043e+04 -8.53874e+04 Temperature Pressure (bar) Constr. rmsd 3.21508e+02 -3.67994e+01 2.01636e-04 DD step 4678999 load imb.: force 43.9% Step Time Lambda 4679000 93580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91828e+03 1.02566e+04 5.49962e+01 3.91388e+00 -8.72971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73326e+04 -1.76806e+04 -1.17076e+05 3.14658e+04 -8.56107e+04 Temperature Pressure (bar) Constr. rmsd 3.23167e+02 4.37636e+01 2.02321e-04 DD step 4679999 load imb.: force 43.4% Step Time Lambda 4680000 93600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96748e+03 1.03484e+04 2.46001e+01 4.60268e+00 -8.77468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68697e+04 -1.77578e+04 -1.17029e+05 3.09939e+04 -8.60353e+04 Temperature Pressure (bar) Constr. rmsd 3.18320e+02 4.89724e+01 1.91551e-04 DD step 4680999 load imb.: force 44.7% Step Time Lambda 4681000 93620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09587e+03 1.02189e+04 2.34350e+01 3.64762e+00 -8.76364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71961e+04 -1.76593e+04 -1.17150e+05 3.13880e+04 -8.57620e+04 Temperature Pressure (bar) Constr. rmsd 3.22367e+02 -3.17977e+01 2.15970e-04 DD step 4681999 load imb.: force 48.0% Step Time Lambda 4682000 93640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38020e+03 1.03577e+04 3.28973e+01 1.08247e+01 -8.75015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76108e+04 -1.79669e+04 -1.17298e+05 3.13010e+04 -8.59966e+04 Temperature Pressure (bar) Constr. rmsd 3.21474e+02 -6.06588e+00 1.98288e-04 DD step 4682999 load imb.: force 45.3% Step Time Lambda 4683000 93660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09360e+03 1.03787e+04 4.51133e+01 6.86682e+00 -8.74279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74848e+04 -1.79314e+04 -1.17320e+05 3.09089e+04 -8.64109e+04 Temperature Pressure (bar) Constr. rmsd 3.17447e+02 -1.20298e+01 2.01258e-04 DD step 4683999 load imb.: force 44.2% Step Time Lambda 4684000 93680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90204e+03 1.05111e+04 3.28051e+01 6.11465e+00 -8.73669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81153e+04 -1.78614e+04 -1.17892e+05 3.09643e+04 -8.69272e+04 Temperature Pressure (bar) Constr. rmsd 3.18016e+02 4.64962e+01 1.94730e-04 DD step 4684999 load imb.: force 47.6% Step Time Lambda 4685000 93700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03818e+03 1.05531e+04 3.27244e+01 6.41616e+00 -8.69509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79534e+04 -1.79869e+04 -1.17261e+05 3.11416e+04 -8.61192e+04 Temperature Pressure (bar) Constr. rmsd 3.19838e+02 5.05037e+01 2.00285e-04 DD step 4685999 load imb.: force 45.4% Step Time Lambda 4686000 93720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07460e+03 1.00747e+04 3.78529e+01 5.63262e+00 -8.74872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75650e+04 -1.77598e+04 -1.17619e+05 3.09079e+04 -8.67113e+04 Temperature Pressure (bar) Constr. rmsd 3.17437e+02 -4.25950e-01 1.93133e-04 DD step 4686999 load imb.: force 44.6% Step Time Lambda 4687000 93740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21319e+03 1.00528e+04 2.92346e+01 3.00807e+00 -8.72796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72968e+04 -1.77669e+04 -1.17045e+05 3.10842e+04 -8.59609e+04 Temperature Pressure (bar) Constr. rmsd 3.19247e+02 -4.38079e+01 1.85407e-04 DD step 4687999 load imb.: force 45.0% Step Time Lambda 4688000 93760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11165e+03 1.01842e+04 3.65649e+01 9.02266e+00 -8.74261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72886e+04 -1.77268e+04 -1.17100e+05 3.14723e+04 -8.56278e+04 Temperature Pressure (bar) Constr. rmsd 3.23233e+02 6.10990e+00 1.83937e-04 DD step 4688999 load imb.: force 46.7% Step Time Lambda 4689000 93780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22422e+03 1.04069e+04 5.52886e+01 2.56940e+00 -8.70911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78550e+04 -1.79154e+04 -1.17173e+05 3.09255e+04 -8.62471e+04 Temperature Pressure (bar) Constr. rmsd 3.17617e+02 -2.07366e+01 1.96731e-04 DD step 4689999 load imb.: force 44.1% Step Time Lambda 4690000 93800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04713e+03 1.03521e+04 4.65608e+01 1.98749e+00 -8.77048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76095e+04 -1.77553e+04 -1.17622e+05 3.10866e+04 -8.65351e+04 Temperature Pressure (bar) Constr. rmsd 3.19272e+02 5.88097e+01 1.97818e-04 DD step 4690999 load imb.: force 43.6% Step Time Lambda 4691000 93820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20173e+03 1.04226e+04 3.74656e+01 7.30119e+00 -8.73470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79717e+04 -1.79239e+04 -1.17574e+05 3.12933e+04 -8.62802e+04 Temperature Pressure (bar) Constr. rmsd 3.21395e+02 7.33393e+01 1.81784e-04 DD step 4691999 load imb.: force 43.8% Step Time Lambda 4692000 93840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23453e+03 1.04165e+04 2.78360e+01 2.97917e+00 -8.75055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70370e+04 -1.78202e+04 -1.16681e+05 3.12123e+04 -8.54687e+04 Temperature Pressure (bar) Constr. rmsd 3.20563e+02 -2.46647e+00 1.87679e-04 DD step 4692999 load imb.: force 41.7% Step Time Lambda 4693000 93860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03003e+03 1.03038e+04 2.91305e+01 3.29914e+00 -8.78848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77024e+04 -1.79005e+04 -1.18121e+05 3.12868e+04 -8.68347e+04 Temperature Pressure (bar) Constr. rmsd 3.21328e+02 2.57309e+01 1.90278e-04 DD step 4693999 load imb.: force 48.3% Step Time Lambda 4694000 93880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20264e+03 1.02632e+04 2.30095e+01 3.58654e+00 -8.75029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72705e+04 -1.80276e+04 -1.17308e+05 3.10233e+04 -8.62852e+04 Temperature Pressure (bar) Constr. rmsd 3.18622e+02 -6.93398e+01 1.95470e-04 DD step 4694999 load imb.: force 46.2% Step Time Lambda 4695000 93900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98051e+03 1.03797e+04 4.40628e+01 1.00529e+01 -8.74828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78089e+04 -1.77857e+04 -1.17663e+05 3.11223e+04 -8.65408e+04 Temperature Pressure (bar) Constr. rmsd 3.19638e+02 -1.31386e+01 2.01959e-04 DD step 4695999 load imb.: force 46.1% Step Time Lambda 4696000 93920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05129e+03 1.04195e+04 2.52617e+01 1.00008e+01 -8.76878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76606e+04 -1.78874e+04 -1.17730e+05 3.12897e+04 -8.64400e+04 Temperature Pressure (bar) Constr. rmsd 3.21359e+02 1.54201e+01 1.90659e-04 DD step 4696999 load imb.: force 47.9% Step Time Lambda 4697000 93940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10279e+03 1.05800e+04 2.90552e+01 6.66555e+00 -8.74148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77188e+04 -1.79789e+04 -1.17394e+05 3.12017e+04 -8.61924e+04 Temperature Pressure (bar) Constr. rmsd 3.20454e+02 -8.99742e+01 2.06864e-04 DD step 4697999 load imb.: force 44.2% Step Time Lambda 4698000 93960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11788e+03 1.01350e+04 3.19344e+01 4.02836e+00 -8.78785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72621e+04 -1.76687e+04 -1.17520e+05 3.08512e+04 -8.66692e+04 Temperature Pressure (bar) Constr. rmsd 3.16855e+02 6.33845e+01 1.94832e-04 DD step 4698999 load imb.: force 44.1% Step Time Lambda 4699000 93980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25881e+03 1.03204e+04 2.92594e+01 4.05934e+00 -8.75826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77394e+04 -1.78406e+04 -1.17550e+05 3.09279e+04 -8.66221e+04 Temperature Pressure (bar) Constr. rmsd 3.17643e+02 -6.32084e+01 2.05435e-04 DD step 4699999 load imb.: force 44.4% Step Time Lambda 4700000 94000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92045e+03 1.03085e+04 3.25407e+01 6.74503e+00 -8.76849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73720e+04 -1.76753e+04 -1.17464e+05 3.12275e+04 -8.62363e+04 Temperature Pressure (bar) Constr. rmsd 3.20720e+02 -3.21877e+01 2.02038e-04 DD step 4700999 load imb.: force 43.6% Step Time Lambda 4701000 94020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90959e+03 1.01773e+04 4.40472e+01 2.86082e+00 -8.70179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71369e+04 -1.75367e+04 -1.16558e+05 3.11308e+04 -8.54270e+04 Temperature Pressure (bar) Constr. rmsd 3.19726e+02 1.11766e+02 2.02226e-04 DD step 4701999 load imb.: force 44.9% Step Time Lambda 4702000 94040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88857e+03 1.03111e+04 3.93637e+01 2.35550e+00 -8.70335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71925e+04 -1.77743e+04 -1.16759e+05 3.14169e+04 -8.53420e+04 Temperature Pressure (bar) Constr. rmsd 3.22664e+02 -5.61324e+01 1.90291e-04 DD step 4702999 load imb.: force 44.0% Step Time Lambda 4703000 94060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11254e+03 1.03279e+04 4.41200e+01 3.48871e+00 -8.76183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75147e+04 -1.77187e+04 -1.17364e+05 3.11876e+04 -8.61761e+04 Temperature Pressure (bar) Constr. rmsd 3.20310e+02 2.76062e+01 1.87873e-04 DD step 4703999 load imb.: force 48.0% Step Time Lambda 4704000 94080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24342e+03 1.02028e+04 3.57184e+01 6.19129e+00 -8.76198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74597e+04 -1.80130e+04 -1.17604e+05 3.14094e+04 -8.61950e+04 Temperature Pressure (bar) Constr. rmsd 3.22587e+02 4.15540e+01 1.94521e-04 Writing checkpoint, step 4704040 at Tue Dec 2 18:22:06 2014 DD step 4704999 load imb.: force 41.9% Step Time Lambda 4705000 94100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06037e+03 1.01991e+04 2.90951e+01 4.50397e+00 -8.74596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71778e+04 -1.78242e+04 -1.17169e+05 3.13463e+04 -8.58224e+04 Temperature Pressure (bar) Constr. rmsd 3.21939e+02 1.37264e+02 1.99441e-04 DD step 4705999 load imb.: force 43.4% Step Time Lambda 4706000 94120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23371e+03 1.03127e+04 3.65178e+01 4.43663e+00 -8.77466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73069e+04 -1.78855e+04 -1.17352e+05 3.13810e+04 -8.59705e+04 Temperature Pressure (bar) Constr. rmsd 3.22296e+02 -4.50741e+01 1.97645e-04 DD step 4706999 load imb.: force 47.4% Step Time Lambda 4707000 94140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32579e+03 1.04709e+04 3.47817e+01 6.57053e+00 -8.77391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76095e+04 -1.79440e+04 -1.17455e+05 3.15577e+04 -8.58969e+04 Temperature Pressure (bar) Constr. rmsd 3.24110e+02 6.85096e+01 2.00471e-04 DD step 4707999 load imb.: force 47.1% Step Time Lambda 4708000 94160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94210e+03 1.03698e+04 4.64654e+01 4.79367e+00 -8.74942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73839e+04 -1.77937e+04 -1.17309e+05 3.10916e+04 -8.62171e+04 Temperature Pressure (bar) Constr. rmsd 3.19323e+02 2.90216e+01 2.05655e-04 DD step 4708999 load imb.: force 49.2% Step Time Lambda 4709000 94180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10374e+03 1.05016e+04 3.22484e+01 5.66720e+00 -8.71965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70653e+04 -1.78976e+04 -1.16516e+05 3.15224e+04 -8.49937e+04 Temperature Pressure (bar) Constr. rmsd 3.23748e+02 -1.47056e+01 2.00392e-04 DD step 4709999 load imb.: force 48.3% Step Time Lambda 4710000 94200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11236e+03 1.02675e+04 2.18490e+01 3.06000e+00 -8.72726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75201e+04 -1.78248e+04 -1.17213e+05 3.08839e+04 -8.63288e+04 Temperature Pressure (bar) Constr. rmsd 3.17191e+02 -1.86159e+01 1.98233e-04 DD step 4710999 load imb.: force 48.3% Step Time Lambda 4711000 94220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41475e+03 1.05716e+04 4.70492e+01 5.98477e+00 -8.76443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71623e+04 -1.79532e+04 -1.16720e+05 3.12183e+04 -8.55022e+04 Temperature Pressure (bar) Constr. rmsd 3.20624e+02 -2.60221e+01 2.10468e-04 DD step 4711999 load imb.: force 45.9% Step Time Lambda 4712000 94240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11562e+03 1.02278e+04 4.05343e+01 5.08489e+00 -8.68113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76151e+04 -1.77731e+04 -1.16810e+05 3.10035e+04 -8.58070e+04 Temperature Pressure (bar) Constr. rmsd 3.18418e+02 8.22081e+01 1.93999e-04 DD step 4712999 load imb.: force 46.5% Step Time Lambda 4713000 94260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16121e+03 1.03024e+04 4.73545e+01 4.63751e+00 -8.75335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77959e+04 -1.77297e+04 -1.17543e+05 3.15722e+04 -8.59712e+04 Temperature Pressure (bar) Constr. rmsd 3.24259e+02 -6.97571e-02 2.10015e-04 DD step 4713999 load imb.: force 46.3% Step Time Lambda 4714000 94280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02092e+03 1.03170e+04 3.46763e+01 1.49567e+01 -8.74614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71958e+04 -1.75977e+04 -1.16867e+05 3.12304e+04 -8.56371e+04 Temperature Pressure (bar) Constr. rmsd 3.20749e+02 2.20295e+01 1.84236e-04 DD step 4714999 load imb.: force 48.1% Step Time Lambda 4715000 94300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22587e+03 1.03113e+04 2.51182e+01 5.24154e+00 -8.72160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77042e+04 -1.78412e+04 -1.17194e+05 3.16381e+04 -8.55558e+04 Temperature Pressure (bar) Constr. rmsd 3.24936e+02 2.48854e+00 2.00938e-04 DD step 4715999 load imb.: force 44.8% Step Time Lambda 4716000 94320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13986e+03 1.04092e+04 6.06576e+01 3.40639e+00 -8.76667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77354e+04 -1.77732e+04 -1.17562e+05 3.13679e+04 -8.61943e+04 Temperature Pressure (bar) Constr. rmsd 3.22162e+02 -1.85699e+01 2.02869e-04 DD step 4716999 load imb.: force 41.1% Step Time Lambda 4717000 94340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22310e+03 1.04510e+04 4.88697e+01 1.72043e+00 -8.76800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73343e+04 -1.79368e+04 -1.17226e+05 3.12360e+04 -8.59905e+04 Temperature Pressure (bar) Constr. rmsd 3.20806e+02 3.40947e+01 2.02861e-04 DD step 4717999 load imb.: force 48.9% Step Time Lambda 4718000 94360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21654e+03 1.03508e+04 3.96037e+01 1.18833e+01 -8.77126e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76036e+04 -1.77571e+04 -1.17454e+05 3.11041e+04 -8.63504e+04 Temperature Pressure (bar) Constr. rmsd 3.19451e+02 -2.04797e+01 2.20636e-04 DD step 4718999 load imb.: force 47.2% Step Time Lambda 4719000 94380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19241e+03 1.03973e+04 3.42653e+01 4.95178e+00 -8.78240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71907e+04 -1.79339e+04 -1.17320e+05 3.11927e+04 -8.61270e+04 Temperature Pressure (bar) Constr. rmsd 3.20362e+02 -4.28371e+01 1.87954e-04 DD step 4719999 load imb.: force 45.9% Step Time Lambda 4720000 94400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39745e+03 1.03333e+04 2.21130e+01 1.14056e+01 -8.76954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75264e+04 -1.79059e+04 -1.17363e+05 3.08661e+04 -8.64973e+04 Temperature Pressure (bar) Constr. rmsd 3.17008e+02 1.03696e+01 1.99699e-04 DD step 4720999 load imb.: force 43.5% Step Time Lambda 4721000 94420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14000e+03 1.02663e+04 4.15526e+01 7.03865e+00 -8.71106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73241e+04 -1.77431e+04 -1.16723e+05 3.12995e+04 -8.54236e+04 Temperature Pressure (bar) Constr. rmsd 3.21458e+02 -1.26826e+01 2.12385e-04 DD step 4721999 load imb.: force 45.6% Step Time Lambda 4722000 94440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20537e+03 1.04793e+04 5.07710e+01 4.92908e+00 -8.73516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79099e+04 -1.78647e+04 -1.17386e+05 3.13571e+04 -8.60288e+04 Temperature Pressure (bar) Constr. rmsd 3.22050e+02 9.47137e+01 2.02999e-04 DD step 4722999 load imb.: force 41.5% Step Time Lambda 4723000 94460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10358e+03 1.01212e+04 2.43014e+01 2.19298e+00 -8.76108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72995e+04 -1.78509e+04 -1.17510e+05 3.09447e+04 -8.65652e+04 Temperature Pressure (bar) Constr. rmsd 3.17815e+02 -2.41873e+01 2.14303e-04 DD step 4723999 load imb.: force 44.5% Step Time Lambda 4724000 94480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17329e+03 1.04470e+04 3.51223e+01 1.12309e+01 -8.77410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75717e+04 -1.80545e+04 -1.17701e+05 3.08455e+04 -8.68550e+04 Temperature Pressure (bar) Constr. rmsd 3.16796e+02 -1.76157e+01 1.87533e-04 DD step 4724999 load imb.: force 43.4% Step Time Lambda 4725000 94500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20409e+03 1.03883e+04 4.48792e+01 6.51161e+00 -8.72313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79426e+04 -1.80225e+04 -1.17553e+05 3.11300e+04 -8.64227e+04 Temperature Pressure (bar) Constr. rmsd 3.19718e+02 3.88937e+01 1.91534e-04 DD step 4725999 load imb.: force 44.8% Step Time Lambda 4726000 94520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32548e+03 1.03559e+04 3.84533e+01 6.88685e+00 -8.78610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75260e+04 -1.80100e+04 -1.17670e+05 3.11186e+04 -8.65516e+04 Temperature Pressure (bar) Constr. rmsd 3.19601e+02 -3.64213e+01 1.89638e-04 DD step 4726999 load imb.: force 46.8% Step Time Lambda 4727000 94540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04891e+03 1.03557e+04 3.40000e+01 5.89533e+00 -8.78455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78542e+04 -1.76774e+04 -1.17933e+05 3.09614e+04 -8.69713e+04 Temperature Pressure (bar) Constr. rmsd 3.17986e+02 4.65617e+01 1.96589e-04 DD step 4727999 load imb.: force 46.5% Step Time Lambda 4728000 94560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08596e+03 1.03525e+04 3.24512e+01 3.42669e+00 -8.75655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77430e+04 -1.78762e+04 -1.17710e+05 3.13121e+04 -8.63983e+04 Temperature Pressure (bar) Constr. rmsd 3.21588e+02 -6.05401e+01 1.81967e-04 DD step 4728999 load imb.: force 44.4% Step Time Lambda 4729000 94580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07416e+03 1.02501e+04 3.34684e+01 5.40338e+00 -8.79199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71387e+04 -1.78200e+04 -1.17515e+05 3.12649e+04 -8.62506e+04 Temperature Pressure (bar) Constr. rmsd 3.21104e+02 -5.19857e+01 2.12460e-04 DD step 4729999 load imb.: force 45.2% Step Time Lambda 4730000 94600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15117e+03 1.02060e+04 2.51336e+01 8.42704e+00 -8.78529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75760e+04 -1.78133e+04 -1.17851e+05 3.10177e+04 -8.68338e+04 Temperature Pressure (bar) Constr. rmsd 3.18564e+02 4.78919e+01 1.87187e-04 DD step 4730999 load imb.: force 44.3% Step Time Lambda 4731000 94620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19371e+03 1.02744e+04 4.30705e+01 3.74565e+00 -8.75102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75511e+04 -1.78269e+04 -1.17373e+05 3.10165e+04 -8.63567e+04 Temperature Pressure (bar) Constr. rmsd 3.18553e+02 1.63007e+01 1.91465e-04 DD step 4731999 load imb.: force 45.2% Step Time Lambda 4732000 94640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.76495e+03 1.01466e+04 1.99294e+01 4.65168e+00 -8.78212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71649e+04 -1.76659e+04 -1.17716e+05 3.12092e+04 -8.65067e+04 Temperature Pressure (bar) Constr. rmsd 3.20531e+02 2.50836e+01 2.03721e-04 DD step 4732999 load imb.: force 42.1% Step Time Lambda 4733000 94660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98510e+03 1.01651e+04 3.84761e+01 4.62286e+00 -8.76976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67156e+04 -1.76169e+04 -1.16837e+05 3.10666e+04 -8.57702e+04 Temperature Pressure (bar) Constr. rmsd 3.19067e+02 -6.53042e+01 1.86594e-04 DD step 4733999 load imb.: force 42.7% Step Time Lambda 4734000 94680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84256e+03 1.04830e+04 3.83897e+01 3.49435e+00 -8.77795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79614e+04 -1.79987e+04 -1.18372e+05 3.13589e+04 -8.70133e+04 Temperature Pressure (bar) Constr. rmsd 3.22068e+02 6.50678e+00 1.90870e-04 DD step 4734999 load imb.: force 46.2% Step Time Lambda 4735000 94700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94560e+03 1.01392e+04 4.32431e+01 4.59520e+00 -8.77003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76542e+04 -1.77466e+04 -1.17968e+05 3.10735e+04 -8.68950e+04 Temperature Pressure (bar) Constr. rmsd 3.19137e+02 7.24275e+00 1.96320e-04 DD step 4735999 load imb.: force 46.2% Step Time Lambda 4736000 94720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03804e+03 1.02749e+04 4.28735e+01 2.65225e+00 -8.74659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73979e+04 -1.77664e+04 -1.17272e+05 3.11605e+04 -8.61111e+04 Temperature Pressure (bar) Constr. rmsd 3.20031e+02 -1.37581e+01 1.91773e-04 DD step 4736999 load imb.: force 45.9% Step Time Lambda 4737000 94740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24860e+03 1.04017e+04 2.20696e+01 4.32186e+00 -8.68178e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77897e+04 -1.78715e+04 -1.16802e+05 3.12104e+04 -8.55919e+04 Temperature Pressure (bar) Constr. rmsd 3.20543e+02 1.90814e+01 2.00385e-04 DD step 4737999 load imb.: force 44.3% Step Time Lambda 4738000 94760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29805e+03 1.02695e+04 2.13259e+01 3.53677e+00 -8.78276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72789e+04 -1.78660e+04 -1.17380e+05 3.11521e+04 -8.62278e+04 Temperature Pressure (bar) Constr. rmsd 3.19945e+02 -7.01245e+01 1.91702e-04 DD step 4738999 load imb.: force 45.3% Step Time Lambda 4739000 94780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19926e+03 1.04104e+04 2.67517e+01 8.62664e-01 -8.74575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77142e+04 -1.77908e+04 -1.17325e+05 3.05347e+04 -8.67906e+04 Temperature Pressure (bar) Constr. rmsd 3.13604e+02 5.88512e+01 1.91096e-04 DD step 4739999 load imb.: force 45.3% Step Time Lambda 4740000 94800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36232e+03 1.03744e+04 3.11174e+01 2.42072e+00 -8.70465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75441e+04 -1.79961e+04 -1.16817e+05 3.09628e+04 -8.58537e+04 Temperature Pressure (bar) Constr. rmsd 3.18001e+02 1.95455e+00 2.01277e-04 DD step 4740999 load imb.: force 41.8% Step Time Lambda 4741000 94820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18000e+03 1.06547e+04 3.49872e+01 5.86129e+00 -8.80979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75108e+04 -1.79461e+04 -1.17679e+05 3.10581e+04 -8.66212e+04 Temperature Pressure (bar) Constr. rmsd 3.18979e+02 3.36074e+01 2.08328e-04 DD step 4741999 load imb.: force 44.2% Step Time Lambda 4742000 94840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94443e+03 1.03794e+04 3.13116e+01 2.43282e+00 -8.77148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77434e+04 -1.78575e+04 -1.17958e+05 3.10657e+04 -8.68925e+04 Temperature Pressure (bar) Constr. rmsd 3.19057e+02 -7.05512e+01 1.94944e-04 DD step 4742999 load imb.: force 47.5% Step Time Lambda 4743000 94860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09548e+03 1.01888e+04 3.99554e+01 4.25600e+00 -8.73777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71921e+04 -1.77315e+04 -1.16973e+05 3.11415e+04 -8.58313e+04 Temperature Pressure (bar) Constr. rmsd 3.19836e+02 4.82169e+01 1.93252e-04 DD step 4743999 load imb.: force 43.3% Step Time Lambda 4744000 94880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05434e+03 1.01469e+04 4.06288e+01 3.73704e+00 -8.77541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79205e+04 -1.78824e+04 -1.18311e+05 3.14518e+04 -8.68596e+04 Temperature Pressure (bar) Constr. rmsd 3.23023e+02 5.28974e+01 2.03772e-04 DD step 4744999 load imb.: force 47.4% Step Time Lambda 4745000 94900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14463e+03 1.03105e+04 2.59974e+01 3.38010e+00 -8.71967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76109e+04 -1.77808e+04 -1.17104e+05 3.07128e+04 -8.63912e+04 Temperature Pressure (bar) Constr. rmsd 3.15433e+02 -3.87522e+01 2.01081e-04 DD step 4745999 load imb.: force 47.2% Step Time Lambda 4746000 94920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93665e+03 1.02591e+04 4.00341e+01 4.57515e+00 -8.78498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73799e+04 -1.76993e+04 -1.17689e+05 3.13894e+04 -8.62992e+04 Temperature Pressure (bar) Constr. rmsd 3.22382e+02 2.51863e+01 1.90369e-04 DD step 4746999 load imb.: force 44.3% Step Time Lambda 4747000 94940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09328e+03 1.02885e+04 2.14312e+01 1.77357e+00 -8.78351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72416e+04 -1.75926e+04 -1.17264e+05 3.16783e+04 -8.55860e+04 Temperature Pressure (bar) Constr. rmsd 3.25350e+02 -5.31351e+01 1.93271e-04 DD step 4747999 load imb.: force 49.5% Step Time Lambda 4748000 94960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20948e+03 1.05307e+04 3.19180e+01 5.42844e+00 -8.74410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80349e+04 -1.78600e+04 -1.17558e+05 3.16567e+04 -8.59018e+04 Temperature Pressure (bar) Constr. rmsd 3.25127e+02 6.95954e+01 1.97410e-04 DD step 4748999 load imb.: force 45.8% Step Time Lambda 4749000 94980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05409e+03 1.01480e+04 3.52280e+01 9.06145e+00 -8.80039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67716e+04 -1.76604e+04 -1.17190e+05 3.14457e+04 -8.57438e+04 Temperature Pressure (bar) Constr. rmsd 3.22961e+02 1.05151e+01 2.12350e-04 DD step 4749999 load imb.: force 43.9% Step Time Lambda 4750000 95000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.39846e+03 1.04223e+04 2.15021e+01 3.60255e+00 -8.73594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74140e+04 -1.79867e+04 -1.16914e+05 3.05214e+04 -8.63928e+04 Temperature Pressure (bar) Constr. rmsd 3.13468e+02 -3.58046e+01 1.91070e-04 DD step 4750999 load imb.: force 48.8% Step Time Lambda 4751000 95020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86783e+03 1.06539e+04 2.99400e+01 9.51181e+00 -8.73898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76933e+04 -1.79396e+04 -1.17462e+05 3.14791e+04 -8.59824e+04 Temperature Pressure (bar) Constr. rmsd 3.23303e+02 7.28411e+01 2.14633e-04 DD step 4751999 load imb.: force 44.3% Step Time Lambda 4752000 95040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10663e+03 1.03761e+04 2.58977e+01 8.36116e+00 -8.72334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74520e+04 -1.78441e+04 -1.17013e+05 3.12471e+04 -8.57654e+04 Temperature Pressure (bar) Constr. rmsd 3.20921e+02 -9.58756e+01 1.94249e-04 DD step 4752999 load imb.: force 49.2% Step Time Lambda 4753000 95060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03664e+03 1.01799e+04 2.49794e+01 4.79726e+00 -8.71748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74994e+04 -1.77729e+04 -1.17201e+05 3.12822e+04 -8.59185e+04 Temperature Pressure (bar) Constr. rmsd 3.21282e+02 -5.94682e+01 1.97174e-04 DD step 4753999 load imb.: force 43.7% Step Time Lambda 4754000 95080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17992e+03 1.03813e+04 3.49487e+01 5.09833e+00 -8.80097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72431e+04 -1.77623e+04 -1.17414e+05 3.07892e+04 -8.66246e+04 Temperature Pressure (bar) Constr. rmsd 3.16218e+02 7.57352e+00 1.79027e-04 DD step 4754999 load imb.: force 43.9% Step Time Lambda 4755000 95100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03980e+03 1.04714e+04 3.38497e+01 2.56659e+00 -8.76546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74086e+04 -1.77903e+04 -1.17306e+05 3.13539e+04 -8.59519e+04 Temperature Pressure (bar) Constr. rmsd 3.22018e+02 6.52103e+01 1.86592e-04 DD step 4755999 load imb.: force 44.6% Step Time Lambda 4756000 95120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06038e+03 1.04085e+04 4.49345e+01 9.68676e+00 -8.77782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75241e+04 -1.78117e+04 -1.17590e+05 3.10152e+04 -8.65752e+04 Temperature Pressure (bar) Constr. rmsd 3.18539e+02 -3.10531e+01 1.88358e-04 DD step 4756999 load imb.: force 44.0% Step Time Lambda 4757000 95140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13596e+03 1.02437e+04 3.20393e+01 6.00637e+00 -8.74375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76519e+04 -1.77633e+04 -1.17435e+05 3.11259e+04 -8.63090e+04 Temperature Pressure (bar) Constr. rmsd 3.19676e+02 -3.70064e+01 1.88567e-04 DD step 4757999 load imb.: force 48.1% Step Time Lambda 4758000 95160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35913e+03 1.02481e+04 3.50360e+01 7.65810e+00 -8.73862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73381e+04 -1.78578e+04 -1.16932e+05 3.13339e+04 -8.55984e+04 Temperature Pressure (bar) Constr. rmsd 3.21812e+02 -4.77281e+00 2.01583e-04 DD step 4758999 load imb.: force 45.1% Step Time Lambda 4759000 95180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29913e+03 1.01527e+04 3.35949e+01 5.84583e+00 -8.71929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74815e+04 -1.78257e+04 -1.17009e+05 3.13097e+04 -8.56991e+04 Temperature Pressure (bar) Constr. rmsd 3.21564e+02 -1.14483e+02 1.96574e-04 DD step 4759999 load imb.: force 46.9% Step Time Lambda 4760000 95200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16904e+03 1.05427e+04 2.96552e+01 3.34969e+00 -8.77832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78538e+04 -1.79586e+04 -1.17851e+05 3.06146e+04 -8.72363e+04 Temperature Pressure (bar) Constr. rmsd 3.14424e+02 -4.61752e+01 1.99785e-04 DD step 4760999 load imb.: force 46.8% Step Time Lambda 4761000 95220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00972e+03 1.03565e+04 2.55480e+01 3.33215e+00 -8.68332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73146e+04 -1.77104e+04 -1.16463e+05 3.11345e+04 -8.53286e+04 Temperature Pressure (bar) Constr. rmsd 3.19764e+02 1.73628e+01 1.99231e-04 DD step 4761999 load imb.: force 44.8% Step Time Lambda 4762000 95240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10340e+03 1.03185e+04 4.71541e+01 4.19311e+00 -8.73466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69666e+04 -1.77656e+04 -1.16606e+05 3.10608e+04 -8.55448e+04 Temperature Pressure (bar) Constr. rmsd 3.19007e+02 -4.56469e+01 1.89037e-04 DD step 4762999 load imb.: force 43.1% Step Time Lambda 4763000 95260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07712e+03 1.03718e+04 2.01149e+01 9.99978e+00 -8.76084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76989e+04 -1.78259e+04 -1.17654e+05 3.11191e+04 -8.65351e+04 Temperature Pressure (bar) Constr. rmsd 3.19606e+02 -1.36877e+02 1.80627e-04 DD step 4763999 load imb.: force 52.1% Step Time Lambda 4764000 95280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16835e+03 1.03186e+04 3.39839e+01 6.78057e+00 -8.72635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81926e+04 -1.79642e+04 -1.17893e+05 3.14128e+04 -8.64798e+04 Temperature Pressure (bar) Constr. rmsd 3.22622e+02 7.52873e+01 1.82968e-04 DD step 4764999 load imb.: force 45.8% Step Time Lambda 4765000 95300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93358e+03 1.03289e+04 3.15831e+01 6.20945e+00 -8.75516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76582e+04 -1.78627e+04 -1.17772e+05 3.11379e+04 -8.66343e+04 Temperature Pressure (bar) Constr. rmsd 3.19799e+02 7.75309e+01 1.97072e-04 DD step 4765999 load imb.: force 44.5% Step Time Lambda 4766000 95320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98333e+03 1.02430e+04 1.94691e+01 3.31897e+00 -8.74445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78087e+04 -1.78780e+04 -1.17882e+05 3.16480e+04 -8.62340e+04 Temperature Pressure (bar) Constr. rmsd 3.25038e+02 3.68928e-01 1.96761e-04 DD step 4766999 load imb.: force 49.5% Step Time Lambda 4767000 95340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96891e+03 1.02537e+04 2.94971e+01 7.35106e+00 -8.73764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76981e+04 -1.74894e+04 -1.17304e+05 3.12674e+04 -8.60370e+04 Temperature Pressure (bar) Constr. rmsd 3.21129e+02 -2.14003e+01 1.92759e-04 DD step 4767999 load imb.: force 46.4% Step Time Lambda 4768000 95360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15164e+03 1.03760e+04 3.40700e+01 1.63105e+00 -8.73615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77368e+04 -1.78575e+04 -1.17392e+05 3.18565e+04 -8.55359e+04 Temperature Pressure (bar) Constr. rmsd 3.27180e+02 1.98883e+00 2.15671e-04 DD step 4768999 load imb.: force 45.5% Step Time Lambda 4769000 95380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05155e+03 1.02143e+04 2.96512e+01 2.33323e+00 -8.71304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67226e+04 -1.78138e+04 -1.16369e+05 3.11473e+04 -8.52217e+04 Temperature Pressure (bar) Constr. rmsd 3.19895e+02 -4.56800e+01 1.94213e-04 DD step 4769999 load imb.: force 44.8% Step Time Lambda 4770000 95400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20702e+03 1.02907e+04 3.44260e+01 3.91381e+00 -8.75429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79343e+04 -1.77099e+04 -1.17651e+05 3.16722e+04 -8.59788e+04 Temperature Pressure (bar) Constr. rmsd 3.25286e+02 1.18425e+01 1.96800e-04 DD step 4770999 load imb.: force 45.2% Step Time Lambda 4771000 95420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90277e+03 1.04369e+04 1.56581e+01 4.47154e+00 -8.78452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73490e+04 -1.78192e+04 -1.17654e+05 3.12870e+04 -8.63667e+04 Temperature Pressure (bar) Constr. rmsd 3.21330e+02 7.21617e+01 1.97977e-04 DD step 4771999 load imb.: force 45.4% Step Time Lambda 4772000 95440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.79189e+03 1.02883e+04 2.41826e+01 1.04239e+01 -8.75872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72072e+04 -1.78562e+04 -1.17536e+05 3.08121e+04 -8.67237e+04 Temperature Pressure (bar) Constr. rmsd 3.16453e+02 -5.12267e+01 1.88965e-04 DD step 4772999 load imb.: force 47.3% Step Time Lambda 4773000 95460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.77202e+03 1.02516e+04 3.10372e+01 3.47013e+00 -8.75255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75682e+04 -1.77122e+04 -1.17748e+05 3.09370e+04 -8.68108e+04 Temperature Pressure (bar) Constr. rmsd 3.17735e+02 -2.97450e+01 1.91881e-04 DD step 4773999 load imb.: force 49.0% Step Time Lambda 4774000 95480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15437e+03 1.01691e+04 3.73230e+01 5.40967e+00 -8.78038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73656e+04 -1.78263e+04 -1.17630e+05 3.14271e+04 -8.62025e+04 Temperature Pressure (bar) Constr. rmsd 3.22769e+02 -6.09857e+01 2.03064e-04 DD step 4774999 load imb.: force 44.6% Step Time Lambda 4775000 95500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20084e+03 1.03826e+04 4.33899e+01 2.96605e+00 -8.76139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71908e+04 -1.77970e+04 -1.16972e+05 3.08929e+04 -8.60790e+04 Temperature Pressure (bar) Constr. rmsd 3.17282e+02 -3.38372e+01 2.01330e-04 DD step 4775999 load imb.: force 43.9% Step Time Lambda 4776000 95520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20206e+03 1.05744e+04 7.20629e+01 1.62997e+00 -8.70837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80764e+04 -1.78632e+04 -1.17173e+05 3.11993e+04 -8.59738e+04 Temperature Pressure (bar) Constr. rmsd 3.20430e+02 -3.69272e+01 1.85986e-04 DD step 4776999 load imb.: force 46.8% Step Time Lambda 4777000 95540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97358e+03 1.04530e+04 3.47770e+01 2.06292e+00 -8.71251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79258e+04 -1.77186e+04 -1.17306e+05 3.15503e+04 -8.57558e+04 Temperature Pressure (bar) Constr. rmsd 3.24035e+02 2.86332e+01 1.96907e-04 DD step 4777999 load imb.: force 44.5% Step Time Lambda 4778000 95560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46620e+03 1.00684e+04 4.33669e+01 5.13234e+00 -8.74422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75081e+04 -1.80259e+04 -1.17393e+05 3.05731e+04 -8.68200e+04 Temperature Pressure (bar) Constr. rmsd 3.13998e+02 7.56888e+01 1.94554e-04 DD step 4778999 load imb.: force 46.2% Step Time Lambda 4779000 95580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04190e+03 1.04186e+04 3.82800e+01 3.15912e+00 -8.74224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79098e+04 -1.76938e+04 -1.17524e+05 3.07764e+04 -8.67476e+04 Temperature Pressure (bar) Constr. rmsd 3.16086e+02 3.74344e+01 1.87426e-04 DD step 4779999 load imb.: force 44.8% Step Time Lambda 4780000 95600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11665e+03 1.04420e+04 3.18171e+01 7.78443e+00 -8.71340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79775e+04 -1.78285e+04 -1.17342e+05 3.12294e+04 -8.61124e+04 Temperature Pressure (bar) Constr. rmsd 3.20738e+02 -3.35641e+00 1.97473e-04 DD step 4780999 load imb.: force 45.1% Step Time Lambda 4781000 95620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01267e+03 1.04084e+04 3.66021e+01 3.82059e+00 -8.72546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74882e+04 -1.78572e+04 -1.17139e+05 3.11565e+04 -8.59821e+04 Temperature Pressure (bar) Constr. rmsd 3.19990e+02 4.95451e+01 1.98419e-04 DD step 4781999 load imb.: force 43.6% Step Time Lambda 4782000 95640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23462e+03 1.04685e+04 2.55468e+01 7.37895e+00 -8.74928e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79570e+04 -1.80378e+04 -1.17752e+05 3.08982e+04 -8.68534e+04 Temperature Pressure (bar) Constr. rmsd 3.17337e+02 -4.37901e+01 1.89488e-04 DD step 4782999 load imb.: force 45.5% Step Time Lambda 4783000 95660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98021e+03 1.02525e+04 3.36691e+01 9.85590e+00 -8.77783e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79311e+04 -1.77982e+04 -1.18231e+05 3.14106e+04 -8.68207e+04 Temperature Pressure (bar) Constr. rmsd 3.22600e+02 -3.23829e+01 2.02273e-04 DD step 4783999 load imb.: force 50.5% Step Time Lambda 4784000 95680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06007e+03 1.02404e+04 3.31682e+01 2.36781e+00 -8.68644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71123e+04 -1.76556e+04 -1.16296e+05 3.14228e+04 -8.48734e+04 Temperature Pressure (bar) Constr. rmsd 3.22725e+02 -1.70556e+01 1.96459e-04 DD step 4784999 load imb.: force 46.6% Step Time Lambda 4785000 95700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07890e+03 1.03076e+04 3.80214e+01 4.32644e+00 -8.71777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73061e+04 -1.77375e+04 -1.16792e+05 3.13575e+04 -8.54349e+04 Temperature Pressure (bar) Constr. rmsd 3.22055e+02 -1.02507e+02 1.86973e-04 DD step 4785999 load imb.: force 47.9% Step Time Lambda 4786000 95720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06176e+03 1.03191e+04 2.71343e+01 5.09716e+00 -8.72974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69940e+04 -1.75883e+04 -1.16467e+05 3.11670e+04 -8.52996e+04 Temperature Pressure (bar) Constr. rmsd 3.20098e+02 -4.92936e+01 1.92301e-04 DD step 4786999 load imb.: force 43.9% Step Time Lambda 4787000 95740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04915e+03 1.01753e+04 3.74179e+01 2.65233e+00 -8.66098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74152e+04 -1.75988e+04 -1.16359e+05 3.09602e+04 -8.53991e+04 Temperature Pressure (bar) Constr. rmsd 3.17974e+02 5.60333e+01 1.89557e-04 DD step 4787999 load imb.: force 44.6% Step Time Lambda 4788000 95760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.51378e+03 1.01920e+04 2.53899e+01 1.46578e+01 -8.74384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76291e+04 -1.80671e+04 -1.17389e+05 3.12139e+04 -8.61749e+04 Temperature Pressure (bar) Constr. rmsd 3.20580e+02 -5.42159e+01 1.94995e-04 DD step 4788999 load imb.: force 42.6% Step Time Lambda 4789000 95780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06559e+03 1.03134e+04 3.86699e+01 6.52055e+00 -8.72034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72606e+04 -1.76487e+04 -1.16689e+05 3.06731e+04 -8.60154e+04 Temperature Pressure (bar) Constr. rmsd 3.15026e+02 4.71751e+00 1.93233e-04 DD step 4789999 load imb.: force 43.3% Step Time Lambda 4790000 95800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27152e+03 1.03158e+04 3.75314e+01 6.82010e+00 -8.75032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77468e+04 -1.78044e+04 -1.17423e+05 3.12174e+04 -8.62054e+04 Temperature Pressure (bar) Constr. rmsd 3.20616e+02 4.29173e+01 2.06391e-04 DD step 4790999 load imb.: force 44.1% Step Time Lambda 4791000 95820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07628e+03 1.03103e+04 3.81239e+01 9.91740e+00 -8.74514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71818e+04 -1.77134e+04 -1.16912e+05 3.10073e+04 -8.59047e+04 Temperature Pressure (bar) Constr. rmsd 3.18457e+02 3.94421e+00 1.97036e-04 DD step 4791999 load imb.: force 40.7% Step Time Lambda 4792000 95840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34168e+03 1.04304e+04 3.64706e+01 5.34485e+00 -8.74476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78630e+04 -1.80458e+04 -1.17542e+05 3.16318e+04 -8.59106e+04 Temperature Pressure (bar) Constr. rmsd 3.24871e+02 -3.09943e+01 2.07013e-04 DD step 4792999 load imb.: force 43.3% Step Time Lambda 4793000 95860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07056e+03 1.01777e+04 5.06556e+01 1.42385e+01 -8.79008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74160e+04 -1.79532e+04 -1.17957e+05 3.13220e+04 -8.66348e+04 Temperature Pressure (bar) Constr. rmsd 3.21690e+02 6.41155e+00 2.03680e-04 DD step 4793999 load imb.: force 45.5% Step Time Lambda 4794000 95880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00769e+03 1.04429e+04 5.92897e+01 1.61584e+00 -8.71981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78388e+04 -1.78630e+04 -1.17388e+05 3.13693e+04 -8.60191e+04 Temperature Pressure (bar) Constr. rmsd 3.22176e+02 6.30389e+01 2.21696e-04 DD step 4794999 load imb.: force 46.9% Step Time Lambda 4795000 95900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22579e+03 1.04741e+04 5.93577e+01 2.30815e+00 -8.79466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74787e+04 -1.79486e+04 -1.17612e+05 3.13828e+04 -8.62296e+04 Temperature Pressure (bar) Constr. rmsd 3.22314e+02 -3.44157e+01 1.92362e-04 DD step 4795999 load imb.: force 47.9% Step Time Lambda 4796000 95920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21699e+03 1.04605e+04 1.98630e+01 4.64680e+00 -8.75861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75002e+04 -1.79848e+04 -1.17369e+05 3.08630e+04 -8.65060e+04 Temperature Pressure (bar) Constr. rmsd 3.16976e+02 3.15256e+01 1.96338e-04 DD step 4796999 load imb.: force 45.6% Step Time Lambda 4797000 95940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11127e+03 1.03039e+04 3.02883e+01 9.80890e+00 -8.73748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77991e+04 -1.78076e+04 -1.17526e+05 3.12744e+04 -8.62518e+04 Temperature Pressure (bar) Constr. rmsd 3.21201e+02 -5.06305e+01 1.94465e-04 DD step 4797999 load imb.: force 41.5% Step Time Lambda 4798000 95960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26996e+03 1.01826e+04 3.63679e+01 6.24709e+00 -8.80564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73149e+04 -1.77230e+04 -1.17599e+05 3.09942e+04 -8.66050e+04 Temperature Pressure (bar) Constr. rmsd 3.18323e+02 7.36130e+01 1.97575e-04 DD step 4798999 load imb.: force 45.8% Step Time Lambda 4799000 95980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.25806e+03 1.03399e+04 3.55984e+01 1.58334e+00 -8.71767e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74735e+04 -1.79102e+04 -1.16925e+05 3.10118e+04 -8.59135e+04 Temperature Pressure (bar) Constr. rmsd 3.18504e+02 1.01429e+02 1.93507e-04 DD step 4799999 load imb.: force 43.3% Step Time Lambda 4800000 96000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97873e+03 1.01917e+04 3.86819e+01 1.29173e+01 -8.79456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69119e+04 -1.75837e+04 -1.17219e+05 3.11414e+04 -8.60777e+04 Temperature Pressure (bar) Constr. rmsd 3.19835e+02 1.48201e+01 1.81275e-04 DD step 4800999 load imb.: force 42.5% Step Time Lambda 4801000 96020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03479e+03 1.01270e+04 3.38086e+01 6.80475e+00 -8.77852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73738e+04 -1.76545e+04 -1.17611e+05 3.09681e+04 -8.66431e+04 Temperature Pressure (bar) Constr. rmsd 3.18055e+02 -6.29087e+01 1.98281e-04 DD step 4801999 load imb.: force 46.7% Step Time Lambda 4802000 96040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00522e+03 1.04056e+04 3.68656e+01 3.53644e+00 -8.72426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73816e+04 -1.80180e+04 -1.17191e+05 3.11384e+04 -8.60526e+04 Temperature Pressure (bar) Constr. rmsd 3.19805e+02 -3.18326e+01 1.97266e-04 DD step 4802999 load imb.: force 46.6% Step Time Lambda 4803000 96060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36478e+03 1.03518e+04 4.36140e+01 1.66491e+00 -8.72883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81457e+04 -1.79760e+04 -1.17648e+05 3.11498e+04 -8.64983e+04 Temperature Pressure (bar) Constr. rmsd 3.19921e+02 9.14842e+01 1.86606e-04 DD step 4803999 load imb.: force 44.9% Step Time Lambda 4804000 96080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17402e+03 1.02980e+04 2.44943e+01 4.87901e+00 -8.67553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77701e+04 -1.80203e+04 -1.17044e+05 3.12853e+04 -8.57590e+04 Temperature Pressure (bar) Constr. rmsd 3.21313e+02 1.72280e+01 2.00047e-04 DD step 4804999 load imb.: force 43.7% Step Time Lambda 4805000 96100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21806e+03 1.04294e+04 4.02152e+01 2.97837e+00 -8.75959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78089e+04 -1.80590e+04 -1.17773e+05 3.13352e+04 -8.64380e+04 Temperature Pressure (bar) Constr. rmsd 3.21826e+02 3.47070e+01 1.91714e-04 DD step 4805999 load imb.: force 45.8% Step Time Lambda 4806000 96120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88893e+03 1.01977e+04 4.19951e+01 8.41568e-01 -8.70271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77063e+04 -1.76963e+04 -1.17300e+05 3.11511e+04 -8.61491e+04 Temperature Pressure (bar) Constr. rmsd 3.19935e+02 8.35735e+00 1.95210e-04 DD step 4806999 load imb.: force 47.1% Step Time Lambda 4807000 96140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05461e+03 1.00197e+04 2.27035e+01 5.14111e+00 -8.70083e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71305e+04 -1.76439e+04 -1.16681e+05 3.11884e+04 -8.54921e+04 Temperature Pressure (bar) Constr. rmsd 3.20317e+02 -2.48937e+01 2.04868e-04 DD step 4807999 load imb.: force 45.9% Step Time Lambda 4808000 96160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14405e+03 1.03757e+04 4.01356e+01 5.69294e+00 -8.70150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79812e+04 -1.79124e+04 -1.17343e+05 3.10358e+04 -8.63072e+04 Temperature Pressure (bar) Constr. rmsd 3.18750e+02 8.66055e+00 1.97491e-04 DD step 4808999 load imb.: force 46.7% Step Time Lambda 4809000 96180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14948e+03 1.03122e+04 2.95334e+01 5.52879e+00 -8.77584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72714e+04 -1.77313e+04 -1.17264e+05 3.09660e+04 -8.62984e+04 Temperature Pressure (bar) Constr. rmsd 3.18033e+02 -9.09240e+01 1.98068e-04 DD step 4809999 load imb.: force 46.5% Step Time Lambda 4810000 96200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91091e+03 1.03274e+04 1.83236e+01 1.77848e+00 -8.71569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69461e+04 -1.76734e+04 -1.16518e+05 3.12579e+04 -8.52601e+04 Temperature Pressure (bar) Constr. rmsd 3.21032e+02 9.01608e+00 1.89922e-04 DD step 4810999 load imb.: force 44.7% Step Time Lambda 4811000 96220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30240e+03 1.02758e+04 2.84386e+01 6.13678e+00 -8.74225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71510e+04 -1.78393e+04 -1.16800e+05 3.11739e+04 -8.56262e+04 Temperature Pressure (bar) Constr. rmsd 3.20169e+02 7.14803e+00 1.93556e-04 DD step 4811999 load imb.: force 42.9% Step Time Lambda 4812000 96240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18721e+03 1.05347e+04 3.24405e+01 7.36797e+00 -8.73400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74769e+04 -1.80291e+04 -1.17084e+05 3.13251e+04 -8.57593e+04 Temperature Pressure (bar) Constr. rmsd 3.21722e+02 -1.80354e+01 1.84129e-04 DD step 4812999 load imb.: force 44.1% Step Time Lambda 4813000 96260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31754e+03 1.04742e+04 3.85481e+01 2.17375e+00 -8.73432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74862e+04 -1.77592e+04 -1.16756e+05 3.12900e+04 -8.54663e+04 Temperature Pressure (bar) Constr. rmsd 3.21361e+02 5.83745e+01 1.78932e-04 DD step 4813999 load imb.: force 45.0% Step Time Lambda 4814000 96280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97395e+03 1.06252e+04 3.01093e+01 3.81230e+00 -8.68728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80266e+04 -1.79237e+04 -1.17190e+05 3.07953e+04 -8.63946e+04 Temperature Pressure (bar) Constr. rmsd 3.16281e+02 2.30425e+01 1.88203e-04 DD step 4814999 load imb.: force 48.6% Step Time Lambda 4815000 96300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17479e+03 1.00778e+04 2.88484e+01 9.93899e+00 -8.73162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69264e+04 -1.78850e+04 -1.16836e+05 3.09432e+04 -8.58931e+04 Temperature Pressure (bar) Constr. rmsd 3.17799e+02 3.69576e+01 1.87779e-04 DD step 4815999 load imb.: force 44.8% Step Time Lambda 4816000 96320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26404e+03 1.01550e+04 2.93748e+01 2.60520e+00 -8.69213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73925e+04 -1.77993e+04 -1.16662e+05 3.15287e+04 -8.51335e+04 Temperature Pressure (bar) Constr. rmsd 3.23813e+02 4.42651e+01 1.94204e-04 DD step 4816999 load imb.: force 44.5% Step Time Lambda 4817000 96340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09383e+03 1.04826e+04 4.47356e+01 7.55308e+00 -8.74065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78951e+04 -1.79021e+04 -1.17575e+05 3.11882e+04 -8.63868e+04 Temperature Pressure (bar) Constr. rmsd 3.20316e+02 -4.29751e+01 1.94515e-04 DD step 4817999 load imb.: force 46.3% Step Time Lambda 4818000 96360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93688e+03 1.02585e+04 6.16068e+01 9.84139e-01 -8.74626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78183e+04 -1.78370e+04 -1.17860e+05 3.12061e+04 -8.66538e+04 Temperature Pressure (bar) Constr. rmsd 3.20499e+02 8.18007e+01 1.84683e-04 DD step 4818999 load imb.: force 44.1% Step Time Lambda 4819000 96380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23464e+03 1.05107e+04 4.30739e+01 2.64244e+00 -8.73260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77002e+04 -1.80233e+04 -1.17259e+05 3.17998e+04 -8.54588e+04 Temperature Pressure (bar) Constr. rmsd 3.26597e+02 -8.24668e-01 2.06817e-04 DD step 4819999 load imb.: force 43.6% Step Time Lambda 4820000 96400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98446e+03 1.02054e+04 3.12836e+01 8.29980e+00 -8.76576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73669e+04 -1.75187e+04 -1.17314e+05 3.08296e+04 -8.64841e+04 Temperature Pressure (bar) Constr. rmsd 3.16633e+02 9.70304e+00 1.93297e-04 DD step 4820999 load imb.: force 45.1% Step Time Lambda 4821000 96420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04296e+03 1.05516e+04 4.31399e+01 3.69840e+00 -8.73997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75411e+04 -1.77293e+04 -1.17029e+05 3.17893e+04 -8.52394e+04 Temperature Pressure (bar) Constr. rmsd 3.26490e+02 -3.47723e+01 1.95182e-04 DD step 4821999 load imb.: force 47.5% Step Time Lambda 4822000 96440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02548e+03 1.03337e+04 5.58896e+01 4.59897e+00 -8.75591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75677e+04 -1.78693e+04 -1.17576e+05 3.11907e+04 -8.63856e+04 Temperature Pressure (bar) Constr. rmsd 3.20342e+02 -4.14273e+01 1.99957e-04 DD step 4822999 load imb.: force 43.4% Step Time Lambda 4823000 96460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13206e+03 1.02898e+04 3.61270e+01 1.00070e+01 -8.73339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76599e+04 -1.79697e+04 -1.17496e+05 3.13530e+04 -8.61425e+04 Temperature Pressure (bar) Constr. rmsd 3.22008e+02 7.95557e+00 1.88869e-04 DD step 4823999 load imb.: force 46.3% Step Time Lambda 4824000 96480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05237e+03 1.02094e+04 3.04052e+01 2.31644e+00 -8.68630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75228e+04 -1.78856e+04 -1.16977e+05 3.12455e+04 -8.57314e+04 Temperature Pressure (bar) Constr. rmsd 3.20904e+02 7.89216e+01 1.93407e-04 DD step 4824999 load imb.: force 45.8% Step Time Lambda 4825000 96500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91551e+03 1.04640e+04 3.06005e+01 4.84187e+00 -8.73917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77319e+04 -1.77306e+04 -1.17439e+05 3.14438e+04 -8.59954e+04 Temperature Pressure (bar) Constr. rmsd 3.22940e+02 9.74811e+01 1.96872e-04 DD step 4825999 load imb.: force 43.1% Step Time Lambda 4826000 96520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.29346e+03 1.05948e+04 4.01478e+01 3.44011e+00 -8.78514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77848e+04 -1.79875e+04 -1.17692e+05 3.15978e+04 -8.60941e+04 Temperature Pressure (bar) Constr. rmsd 3.24523e+02 -8.23128e-01 2.00593e-04 DD step 4826999 load imb.: force 46.4% Step Time Lambda 4827000 96540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30091e+03 1.02971e+04 3.12831e+01 4.64681e+00 -8.74685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75571e+04 -1.79035e+04 -1.17295e+05 3.17215e+04 -8.55737e+04 Temperature Pressure (bar) Constr. rmsd 3.25793e+02 1.20773e+01 1.99098e-04 DD step 4827999 load imb.: force 41.8% Step Time Lambda 4828000 96560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12874e+03 1.02179e+04 3.29157e+01 2.99318e+00 -8.72246e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81272e+04 -1.77828e+04 -1.17752e+05 3.13623e+04 -8.63898e+04 Temperature Pressure (bar) Constr. rmsd 3.22104e+02 5.18622e+00 1.98283e-04 DD step 4828999 load imb.: force 44.8% Step Time Lambda 4829000 96580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15115e+03 1.03723e+04 3.44669e+01 7.03336e+00 -8.70040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73752e+04 -1.79985e+04 -1.16813e+05 3.11453e+04 -8.56675e+04 Temperature Pressure (bar) Constr. rmsd 3.19875e+02 -1.93478e+01 2.02237e-04 DD step 4829999 load imb.: force 46.1% Step Time Lambda 4830000 96600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97789e+03 1.04359e+04 2.37988e+01 2.63898e+00 -8.75222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74870e+04 -1.79374e+04 -1.17506e+05 3.08744e+04 -8.66319e+04 Temperature Pressure (bar) Constr. rmsd 3.17093e+02 3.50640e+01 1.87201e-04 DD step 4830999 load imb.: force 43.7% Step Time Lambda 4831000 96620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41533e+03 1.03070e+04 2.26966e+01 2.39825e+00 -8.77739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75838e+04 -1.79537e+04 -1.17564e+05 3.16616e+04 -8.59023e+04 Temperature Pressure (bar) Constr. rmsd 3.25178e+02 4.06830e+01 1.97660e-04 DD step 4831999 load imb.: force 45.6% Step Time Lambda 4832000 96640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23587e+03 1.01371e+04 4.97043e+01 5.57867e+00 -8.71480e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71893e+04 -1.77704e+04 -1.16679e+05 3.17555e+04 -8.49238e+04 Temperature Pressure (bar) Constr. rmsd 3.26142e+02 -6.36251e+01 1.98150e-04 DD step 4832999 load imb.: force 40.3% Step Time Lambda 4833000 96660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10012e+03 1.05081e+04 3.75936e+01 6.47431e+00 -8.74807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78902e+04 -1.78518e+04 -1.17570e+05 3.11725e+04 -8.63978e+04 Temperature Pressure (bar) Constr. rmsd 3.20154e+02 5.17626e+01 1.92453e-04 DD step 4833999 load imb.: force 48.3% Step Time Lambda 4834000 96680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06165e+03 1.04010e+04 3.18148e+01 8.09106e+00 -8.78849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72759e+04 -1.77957e+04 -1.17454e+05 3.08144e+04 -8.66395e+04 Temperature Pressure (bar) Constr. rmsd 3.16476e+02 1.79998e+01 1.92803e-04 DD step 4834999 load imb.: force 45.3% Step Time Lambda 4835000 96700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.92152e+03 1.01950e+04 2.36279e+01 3.74902e+00 -8.69155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76750e+04 -1.77194e+04 -1.17166e+05 3.16574e+04 -8.55087e+04 Temperature Pressure (bar) Constr. rmsd 3.25134e+02 9.09096e+00 2.08500e-04 DD step 4835999 load imb.: force 44.8% Step Time Lambda 4836000 96720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19138e+03 1.02887e+04 2.09402e+01 2.51755e+00 -8.73665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75295e+04 -1.77371e+04 -1.17130e+05 3.13357e+04 -8.57938e+04 Temperature Pressure (bar) Constr. rmsd 3.21831e+02 -6.46520e+00 1.85276e-04 DD step 4836999 load imb.: force 44.6% Step Time Lambda 4837000 96740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12564e+03 1.02354e+04 3.49696e+01 6.05522e+00 -8.79963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75091e+04 -1.77145e+04 -1.17818e+05 3.12831e+04 -8.65348e+04 Temperature Pressure (bar) Constr. rmsd 3.21291e+02 -1.40406e+01 1.87336e-04 DD step 4837999 load imb.: force 41.7% Step Time Lambda 4838000 96760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18184e+03 1.04176e+04 1.77827e+01 2.21273e+00 -8.78908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77869e+04 -1.80284e+04 -1.18087e+05 3.14482e+04 -8.66384e+04 Temperature Pressure (bar) Constr. rmsd 3.22986e+02 5.27116e+01 1.95715e-04 DD step 4838999 load imb.: force 47.9% Step Time Lambda 4839000 96780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23206e+03 1.02156e+04 2.90613e+01 3.47114e+00 -8.82259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73278e+04 -1.78126e+04 -1.17886e+05 3.17234e+04 -8.61627e+04 Temperature Pressure (bar) Constr. rmsd 3.25812e+02 7.03864e+01 2.09851e-04 DD step 4839999 load imb.: force 41.0% Step Time Lambda 4840000 96800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32419e+03 1.03217e+04 4.90167e+01 3.14672e+00 -8.67970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74596e+04 -1.80659e+04 -1.16624e+05 3.09765e+04 -8.56480e+04 Temperature Pressure (bar) Constr. rmsd 3.18141e+02 -7.94361e+00 1.79627e-04 DD step 4840999 load imb.: force 44.7% Step Time Lambda 4841000 96820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.45740e+03 1.05010e+04 4.77931e+01 2.62202e+00 -8.79176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73530e+04 -1.77377e+04 -1.17000e+05 3.05128e+04 -8.64867e+04 Temperature Pressure (bar) Constr. rmsd 3.13379e+02 4.79581e+01 1.95971e-04 DD step 4841999 load imb.: force 42.4% Step Time Lambda 4842000 96840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99430e+03 1.04363e+04 4.13471e+01 2.85998e+00 -8.75824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72905e+04 -1.77241e+04 -1.17122e+05 3.07949e+04 -8.63272e+04 Temperature Pressure (bar) Constr. rmsd 3.16276e+02 2.78800e+01 1.85026e-04 DD step 4842999 load imb.: force 41.0% Step Time Lambda 4843000 96860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20534e+03 1.05827e+04 2.77469e+01 8.28291e-01 -8.80608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81023e+04 -1.78570e+04 -1.18204e+05 3.10152e+04 -8.71884e+04 Temperature Pressure (bar) Constr. rmsd 3.18538e+02 -3.12953e+01 2.00503e-04 DD step 4843999 load imb.: force 45.5% Step Time Lambda 4844000 96880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10929e+03 1.02223e+04 3.77347e+01 3.25106e+00 -8.69701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76405e+04 -1.78991e+04 -1.17137e+05 3.10040e+04 -8.61332e+04 Temperature Pressure (bar) Constr. rmsd 3.18424e+02 6.61621e+01 1.90468e-04 DD step 4844999 load imb.: force 50.2% Step Time Lambda 4845000 96900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99075e+03 1.01123e+04 2.65320e+01 3.73751e+00 -8.70290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73031e+04 -1.76964e+04 -1.16895e+05 3.09316e+04 -8.59636e+04 Temperature Pressure (bar) Constr. rmsd 3.17680e+02 7.65154e+01 1.98193e-04 DD step 4845999 load imb.: force 41.9% Step Time Lambda 4846000 96920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87222e+03 1.04376e+04 4.98582e+01 6.61749e+00 -8.72978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71950e+04 -1.76801e+04 -1.16807e+05 3.09365e+04 -8.58701e+04 Temperature Pressure (bar) Constr. rmsd 3.17731e+02 4.80251e+01 1.92250e-04 DD step 4846999 load imb.: force 43.6% Step Time Lambda 4847000 96940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43337e+03 1.04414e+04 2.90318e+01 6.83480e+00 -8.77885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78284e+04 -1.79147e+04 -1.17621e+05 3.10543e+04 -8.65667e+04 Temperature Pressure (bar) Constr. rmsd 3.18941e+02 2.02983e+01 1.96471e-04 DD step 4847999 load imb.: force 46.7% Step Time Lambda 4848000 96960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15940e+03 1.02652e+04 4.21041e+01 3.31471e+00 -8.79000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73535e+04 -1.78148e+04 -1.17598e+05 3.14849e+04 -8.61134e+04 Temperature Pressure (bar) Constr. rmsd 3.23363e+02 -2.75740e+01 1.88776e-04 DD step 4848999 load imb.: force 45.7% Step Time Lambda 4849000 96980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.28563e+03 1.04289e+04 4.36954e+01 1.54925e+01 -8.74821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79197e+04 -1.81093e+04 -1.17737e+05 3.07521e+04 -8.69853e+04 Temperature Pressure (bar) Constr. rmsd 3.15837e+02 3.45078e+01 1.91604e-04 DD step 4849999 load imb.: force 43.6% Step Time Lambda 4850000 97000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36592e+03 1.01216e+04 3.26788e+01 3.81386e+00 -8.78940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68889e+04 -1.78239e+04 -1.17083e+05 3.12159e+04 -8.58669e+04 Temperature Pressure (bar) Constr. rmsd 3.20600e+02 -5.27186e+01 1.97383e-04 DD step 4850999 load imb.: force 42.2% Step Time Lambda 4851000 97020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10532e+03 1.04400e+04 2.13846e+01 3.76436e+00 -8.70750e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78401e+04 -1.80324e+04 -1.17377e+05 3.14493e+04 -8.59277e+04 Temperature Pressure (bar) Constr. rmsd 3.22997e+02 9.52299e+01 1.91859e-04 DD step 4851999 load imb.: force 45.9% Step Time Lambda 4852000 97040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16268e+03 1.05972e+04 6.81249e+01 5.13229e+00 -8.75064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74357e+04 -1.79256e+04 -1.17035e+05 3.11878e+04 -8.58468e+04 Temperature Pressure (bar) Constr. rmsd 3.20311e+02 -3.68138e+01 1.82148e-04 DD step 4852999 load imb.: force 44.4% Step Time Lambda 4853000 97060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04058e+03 1.02428e+04 4.75079e+01 4.66228e+00 -8.74362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68405e+04 -1.77786e+04 -1.16720e+05 3.13521e+04 -8.53676e+04 Temperature Pressure (bar) Constr. rmsd 3.21999e+02 2.87488e+00 1.99221e-04 DD step 4853999 load imb.: force 44.9% Step Time Lambda 4854000 97080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88686e+03 1.02827e+04 5.67760e+01 8.19213e+00 -8.73955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74672e+04 -1.76791e+04 -1.17307e+05 3.10833e+04 -8.62239e+04 Temperature Pressure (bar) Constr. rmsd 3.19238e+02 5.22272e+01 1.87409e-04 DD step 4854999 load imb.: force 47.7% Step Time Lambda 4855000 97100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18831e+03 1.02234e+04 6.06444e+01 4.40158e+00 -8.75001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75581e+04 -1.77132e+04 -1.17295e+05 3.09821e+04 -8.63126e+04 Temperature Pressure (bar) Constr. rmsd 3.18198e+02 1.27090e+02 1.92257e-04 DD step 4855999 load imb.: force 45.6% Step Time Lambda 4856000 97120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21365e+03 1.02551e+04 2.85412e+01 2.84316e+00 -8.75950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76604e+04 -1.79272e+04 -1.17682e+05 3.12180e+04 -8.64644e+04 Temperature Pressure (bar) Constr. rmsd 3.20622e+02 -2.71497e+01 1.98030e-04 DD step 4856999 load imb.: force 44.3% Step Time Lambda 4857000 97140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27895e+03 1.05237e+04 3.11163e+01 2.75304e+00 -8.68461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74842e+04 -1.80045e+04 -1.16498e+05 3.13652e+04 -8.51331e+04 Temperature Pressure (bar) Constr. rmsd 3.22134e+02 -8.47458e+01 1.97206e-04 DD step 4857999 load imb.: force 42.3% Step Time Lambda 4858000 97160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08116e+03 1.07012e+04 3.39322e+01 6.76511e+00 -8.77269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75406e+04 -1.78876e+04 -1.17332e+05 3.10459e+04 -8.62860e+04 Temperature Pressure (bar) Constr. rmsd 3.18855e+02 -1.12232e+01 1.98568e-04 DD step 4858999 load imb.: force 46.6% Step Time Lambda 4859000 97180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13771e+03 1.02768e+04 5.54965e+01 2.29340e+00 -8.70352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72699e+04 -1.78365e+04 -1.16669e+05 3.09651e+04 -8.57042e+04 Temperature Pressure (bar) Constr. rmsd 3.18024e+02 1.66924e+01 1.88817e-04 DD step 4859999 load imb.: force 48.2% Step Time Lambda 4860000 97200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.41128e+03 1.03438e+04 4.64249e+01 3.83217e+00 -8.76391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73068e+04 -1.78416e+04 -1.16982e+05 3.10070e+04 -8.59752e+04 Temperature Pressure (bar) Constr. rmsd 3.18455e+02 8.93104e+00 2.19454e-04 DD step 4860999 load imb.: force 43.2% Step Time Lambda 4861000 97220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89423e+03 1.04991e+04 4.24611e+01 5.84566e+00 -8.71428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78987e+04 -1.79477e+04 -1.17548e+05 3.11546e+04 -8.63929e+04 Temperature Pressure (bar) Constr. rmsd 3.19971e+02 5.97478e+01 2.05894e-04 DD step 4861999 load imb.: force 46.1% Step Time Lambda 4862000 97240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16382e+03 1.04090e+04 3.91991e+01 1.43005e+00 -8.78388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71880e+04 -1.79387e+04 -1.17352e+05 3.10735e+04 -8.62786e+04 Temperature Pressure (bar) Constr. rmsd 3.19138e+02 1.25613e+01 1.98961e-04 DD step 4862999 load imb.: force 46.0% Step Time Lambda 4863000 97260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.30320e+03 1.01816e+04 2.10918e+01 2.63247e+00 -8.75681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71935e+04 -1.76220e+04 -1.16875e+05 3.11623e+04 -8.57128e+04 Temperature Pressure (bar) Constr. rmsd 3.20049e+02 3.29457e+01 1.95138e-04 DD step 4863999 load imb.: force 50.7% Step Time Lambda 4864000 97280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97422e+03 1.04673e+04 6.26493e+01 3.07555e+00 -8.77087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75848e+04 -1.78616e+04 -1.17648e+05 3.16820e+04 -8.59658e+04 Temperature Pressure (bar) Constr. rmsd 3.25387e+02 1.36491e+01 1.83836e-04 DD step 4864999 load imb.: force 45.0% Step Time Lambda 4865000 97300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.70684e+03 1.03822e+04 3.19452e+01 8.29739e+00 -8.74539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73602e+04 -1.77442e+04 -1.17429e+05 3.07882e+04 -8.66407e+04 Temperature Pressure (bar) Constr. rmsd 3.16207e+02 -1.81320e+01 1.87873e-04 DD step 4865999 load imb.: force 49.0% Step Time Lambda 4866000 97320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00181e+03 1.04449e+04 4.65014e+01 6.76679e+00 -8.74483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72137e+04 -1.78280e+04 -1.16990e+05 3.12931e+04 -8.56969e+04 Temperature Pressure (bar) Constr. rmsd 3.21393e+02 -7.91561e+01 1.93898e-04 DD step 4866999 load imb.: force 43.4% Step Time Lambda 4867000 97340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11435e+03 1.04227e+04 4.84716e+01 3.58508e+00 -8.75964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74078e+04 -1.78402e+04 -1.17255e+05 3.09088e+04 -8.63465e+04 Temperature Pressure (bar) Constr. rmsd 3.17446e+02 4.38803e+01 1.88968e-04 DD step 4867999 load imb.: force 45.7% Step Time Lambda 4868000 97360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13118e+03 1.02081e+04 3.38537e+01 4.88506e+00 -8.72668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71879e+04 -1.78061e+04 -1.16883e+05 3.14948e+04 -8.53879e+04 Temperature Pressure (bar) Constr. rmsd 3.23464e+02 -6.59518e+00 2.15388e-04 DD step 4868999 load imb.: force 44.5% Step Time Lambda 4869000 97380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98775e+03 1.04667e+04 4.33876e+01 8.57518e-01 -8.77879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74895e+04 -1.77087e+04 -1.17487e+05 3.14912e+04 -8.59961e+04 Temperature Pressure (bar) Constr. rmsd 3.23428e+02 9.44838e+01 1.93345e-04 DD step 4869999 load imb.: force 44.3% Step Time Lambda 4870000 97400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13788e+03 1.03146e+04 5.90309e+01 4.10000e+00 -8.75031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75861e+04 -1.78199e+04 -1.17393e+05 3.13859e+04 -8.60076e+04 Temperature Pressure (bar) Constr. rmsd 3.22346e+02 1.97787e+01 1.93354e-04 DD step 4870999 load imb.: force 45.2% Step Time Lambda 4871000 97420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10611e+03 1.05401e+04 3.56646e+01 1.00054e+01 -8.68016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.83982e+04 -1.79174e+04 -1.17425e+05 3.19721e+04 -8.54532e+04 Temperature Pressure (bar) Constr. rmsd 3.28366e+02 5.78476e+01 1.97216e-04 DD step 4871999 load imb.: force 47.3% Step Time Lambda 4872000 97440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14981e+03 1.01313e+04 4.88326e+01 2.64295e+00 -8.73720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71552e+04 -1.77936e+04 -1.16988e+05 3.04596e+04 -8.65287e+04 Temperature Pressure (bar) Constr. rmsd 3.12832e+02 -3.63689e+01 1.91863e-04 DD step 4872999 load imb.: force 45.1% Step Time Lambda 4873000 97460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99291e+03 1.01774e+04 3.23885e+01 7.79093e+00 -8.71451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70765e+04 -1.77522e+04 -1.16763e+05 3.15721e+04 -8.51911e+04 Temperature Pressure (bar) Constr. rmsd 3.24258e+02 1.93937e+01 1.80180e-04 DD step 4873999 load imb.: force 47.5% Step Time Lambda 4874000 97480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.74465e+03 1.05280e+04 4.41481e+01 8.91695e+00 -8.75517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78656e+04 -1.78720e+04 -1.17964e+05 3.16243e+04 -8.63393e+04 Temperature Pressure (bar) Constr. rmsd 3.24794e+02 -2.89037e+01 1.97231e-04 DD step 4874999 load imb.: force 43.2% Step Time Lambda 4875000 97500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.31419e+03 1.03956e+04 7.42810e+01 5.23531e+00 -8.79798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76843e+04 -1.81195e+04 -1.17994e+05 3.09783e+04 -8.70161e+04 Temperature Pressure (bar) Constr. rmsd 3.18160e+02 2.13038e+01 1.90738e-04 DD step 4875999 load imb.: force 44.8% Step Time Lambda 4876000 97520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90995e+03 1.02664e+04 4.39338e+01 4.06659e+00 -8.70090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71327e+04 -1.77702e+04 -1.16688e+05 3.10102e+04 -8.56773e+04 Temperature Pressure (bar) Constr. rmsd 3.18488e+02 -5.97618e+01 1.87508e-04 DD step 4876999 load imb.: force 46.4% Step Time Lambda 4877000 97540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08018e+03 1.02460e+04 4.19585e+01 8.49035e-01 -8.76335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71689e+04 -1.78113e+04 -1.17245e+05 3.10685e+04 -8.61761e+04 Temperature Pressure (bar) Constr. rmsd 3.19087e+02 -5.15844e+01 1.77650e-04 DD step 4877999 load imb.: force 44.1% Step Time Lambda 4878000 97560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17713e+03 1.04021e+04 3.62497e+01 6.09101e+00 -8.77429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77124e+04 -1.79592e+04 -1.17793e+05 3.09937e+04 -8.67993e+04 Temperature Pressure (bar) Constr. rmsd 3.18318e+02 -3.78490e+01 2.00430e-04 DD step 4878999 load imb.: force 44.5% Step Time Lambda 4879000 97580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.06651e+03 1.01832e+04 3.39695e+01 9.14214e-01 -8.72722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73169e+04 -1.77748e+04 -1.17079e+05 3.09712e+04 -8.61081e+04 Temperature Pressure (bar) Constr. rmsd 3.18087e+02 -7.30332e+01 1.94120e-04 DD step 4879999 load imb.: force 48.1% Step Time Lambda 4880000 97600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17968e+03 1.02603e+04 4.24180e+01 5.68697e+00 -8.70957e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75153e+04 -1.78296e+04 -1.16953e+05 3.14112e+04 -8.55414e+04 Temperature Pressure (bar) Constr. rmsd 3.22606e+02 2.03060e+01 2.07100e-04 DD step 4880999 load imb.: force 41.4% Step Time Lambda 4881000 97620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18017e+03 1.03166e+04 4.42621e+01 3.86700e+00 -8.76099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73503e+04 -1.77311e+04 -1.17146e+05 3.13150e+04 -8.58315e+04 Temperature Pressure (bar) Constr. rmsd 3.21618e+02 1.20092e+02 2.04435e-04 DD step 4881999 load imb.: force 42.3% Step Time Lambda 4882000 97640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22729e+03 1.04006e+04 5.19625e+01 7.38611e+00 -8.78506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77394e+04 -1.79941e+04 -1.17897e+05 3.13224e+04 -8.65744e+04 Temperature Pressure (bar) Constr. rmsd 3.21694e+02 8.42823e+01 1.93759e-04 DD step 4882999 load imb.: force 47.7% Step Time Lambda 4883000 97660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01267e+03 1.04018e+04 4.72109e+01 6.29141e+00 -8.74154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74930e+04 -1.79352e+04 -1.17376e+05 3.16328e+04 -8.57427e+04 Temperature Pressure (bar) Constr. rmsd 3.24882e+02 -3.90167e+00 2.19751e-04 DD step 4883999 load imb.: force 41.6% Step Time Lambda 4884000 97680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07970e+03 1.03707e+04 2.50044e+01 1.79261e+00 -8.73002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76931e+04 -1.77933e+04 -1.17309e+05 3.05070e+04 -8.68023e+04 Temperature Pressure (bar) Constr. rmsd 3.13319e+02 -4.19693e+01 1.90493e-04 DD step 4884999 load imb.: force 44.5% Step Time Lambda 4885000 97700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02731e+03 1.05875e+04 3.53032e+01 2.32944e+00 -8.70906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80242e+04 -1.79866e+04 -1.17449e+05 3.10393e+04 -8.64096e+04 Temperature Pressure (bar) Constr. rmsd 3.18787e+02 2.41613e+00 1.95302e-04 DD step 4885999 load imb.: force 41.8% Step Time Lambda 4886000 97720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09020e+03 1.04305e+04 3.09508e+01 5.31083e+00 -8.73321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79360e+04 -1.79458e+04 -1.17657e+05 3.13300e+04 -8.63269e+04 Temperature Pressure (bar) Constr. rmsd 3.21772e+02 5.20508e+01 1.96537e-04 DD step 4886999 load imb.: force 46.4% Step Time Lambda 4887000 97740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.85678e+03 1.01740e+04 1.88251e+01 9.57231e+00 -8.74724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74126e+04 -1.77511e+04 -1.17577e+05 3.08938e+04 -8.66832e+04 Temperature Pressure (bar) Constr. rmsd 3.17292e+02 -8.06326e+00 1.96197e-04 DD step 4887999 load imb.: force 42.9% Step Time Lambda 4888000 97760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13330e+03 1.02041e+04 4.77267e+01 1.17240e+00 -8.76860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71506e+04 -1.78009e+04 -1.17251e+05 3.12642e+04 -8.59870e+04 Temperature Pressure (bar) Constr. rmsd 3.21097e+02 -1.12412e+02 1.81668e-04 DD step 4888999 load imb.: force 43.6% Step Time Lambda 4889000 97780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15036e+03 1.03531e+04 2.87585e+01 2.85526e+00 -8.75864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74356e+04 -1.80343e+04 -1.17521e+05 3.08233e+04 -8.66979e+04 Temperature Pressure (bar) Constr. rmsd 3.16568e+02 -2.85435e+01 1.95374e-04 DD step 4889999 load imb.: force 46.0% Step Time Lambda 4890000 97800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93644e+03 1.04388e+04 1.79814e+01 9.22798e+00 -8.74301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77089e+04 -1.77856e+04 -1.17522e+05 3.15063e+04 -8.60158e+04 Temperature Pressure (bar) Constr. rmsd 3.23582e+02 1.41312e+01 1.92276e-04 DD step 4890999 load imb.: force 42.2% Step Time Lambda 4891000 97820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02700e+03 1.03092e+04 3.04259e+01 4.04061e+00 -8.77373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77701e+04 -1.79822e+04 -1.18119e+05 3.11240e+04 -8.69950e+04 Temperature Pressure (bar) Constr. rmsd 3.19657e+02 2.69511e+01 1.98393e-04 DD step 4891999 load imb.: force 50.9% Step Time Lambda 4892000 97840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07515e+03 1.05106e+04 3.93376e+01 2.31344e+00 -8.73757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78573e+04 -1.78633e+04 -1.17469e+05 3.13058e+04 -8.61631e+04 Temperature Pressure (bar) Constr. rmsd 3.21524e+02 -4.81638e+01 2.00030e-04 DD step 4892999 load imb.: force 44.3% Step Time Lambda 4893000 97860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07331e+03 1.03232e+04 4.73074e+01 1.37169e+00 -8.77020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78538e+04 -1.78352e+04 -1.17946e+05 3.08279e+04 -8.71179e+04 Temperature Pressure (bar) Constr. rmsd 3.16615e+02 1.34496e+01 1.98607e-04 DD step 4893999 load imb.: force 45.9% Step Time Lambda 4894000 97880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00111e+03 1.04224e+04 2.80477e+01 4.81155e+00 -8.76612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78378e+04 -1.80074e+04 -1.18050e+05 3.10705e+04 -8.69795e+04 Temperature Pressure (bar) Constr. rmsd 3.19107e+02 1.82610e+01 1.94249e-04 DD step 4894999 load imb.: force 45.7% Step Time Lambda 4895000 97900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05002e+03 1.04142e+04 7.27184e+01 1.34634e+00 -8.73140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80034e+04 -1.79361e+04 -1.17715e+05 3.10641e+04 -8.66510e+04 Temperature Pressure (bar) Constr. rmsd 3.19041e+02 3.82108e+01 2.02222e-04 DD step 4895999 load imb.: force 45.4% Step Time Lambda 4896000 97920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09673e+03 1.05199e+04 5.04571e+01 6.28074e+00 -8.74013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79048e+04 -1.79536e+04 -1.17586e+05 3.14060e+04 -8.61804e+04 Temperature Pressure (bar) Constr. rmsd 3.22552e+02 1.77658e+01 2.02687e-04 DD step 4896999 load imb.: force 46.0% Step Time Lambda 4897000 97940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89835e+03 1.02865e+04 3.39157e+01 1.94557e+00 -8.71591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76466e+04 -1.77897e+04 -1.17375e+05 3.10082e+04 -8.63665e+04 Temperature Pressure (bar) Constr. rmsd 3.18467e+02 -3.90183e+01 2.07982e-04 DD step 4897999 load imb.: force 42.4% Step Time Lambda 4898000 97960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11633e+03 1.02943e+04 2.64533e+01 5.19438e+00 -8.71896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77325e+04 -1.78793e+04 -1.17359e+05 3.16639e+04 -8.56952e+04 Temperature Pressure (bar) Constr. rmsd 3.25201e+02 -5.11254e+01 1.90485e-04 DD step 4898999 load imb.: force 46.9% Step Time Lambda 4899000 97980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12337e+03 1.01668e+04 3.90402e+01 4.77841e+00 -8.73624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72087e+04 -1.77461e+04 -1.16983e+05 3.12096e+04 -8.57736e+04 Temperature Pressure (bar) Constr. rmsd 3.20535e+02 -5.53676e+01 1.88785e-04 DD step 4899999 load imb.: force 43.4% Step Time Lambda 4900000 98000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93169e+03 1.02745e+04 3.52751e+01 3.18208e+00 -8.66284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75962e+04 -1.79085e+04 -1.16888e+05 3.11582e+04 -8.57302e+04 Temperature Pressure (bar) Constr. rmsd 3.20008e+02 4.46455e+01 1.85789e-04 DD step 4900999 load imb.: force 45.7% Step Time Lambda 4901000 98020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26030e+03 1.05375e+04 2.88809e+01 2.31075e+00 -8.71235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78598e+04 -1.79275e+04 -1.17082e+05 3.10517e+04 -8.60301e+04 Temperature Pressure (bar) Constr. rmsd 3.18914e+02 8.70843e+01 1.98628e-04 DD step 4901999 load imb.: force 47.2% Step Time Lambda 4902000 98040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10602e+03 1.05032e+04 3.27505e+01 4.76298e+00 -8.70848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80857e+04 -1.78166e+04 -1.17340e+05 3.09041e+04 -8.64363e+04 Temperature Pressure (bar) Constr. rmsd 3.17398e+02 -7.42626e+00 1.96178e-04 Writing checkpoint, step 4902675 at Tue Dec 2 18:37:06 2014 DD step 4902999 load imb.: force 43.8% Step Time Lambda 4903000 98060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14806e+03 1.06303e+04 2.16651e+01 6.16660e+00 -8.70778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80640e+04 -1.81409e+04 -1.17476e+05 3.13196e+04 -8.61569e+04 Temperature Pressure (bar) Constr. rmsd 3.21665e+02 3.66534e+01 2.13042e-04 DD step 4903999 load imb.: force 43.7% Step Time Lambda 4904000 98080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01722e+03 1.02826e+04 2.87064e+01 8.49250e-01 -8.76336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69156e+04 -1.78572e+04 -1.17077e+05 3.09030e+04 -8.61741e+04 Temperature Pressure (bar) Constr. rmsd 3.17386e+02 -1.84307e+01 1.82771e-04 DD step 4904999 load imb.: force 47.5% Step Time Lambda 4905000 98100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20865e+03 1.03318e+04 3.73622e+01 3.64267e+00 -8.74613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72159e+04 -1.76813e+04 -1.16777e+05 3.09360e+04 -8.58410e+04 Temperature Pressure (bar) Constr. rmsd 3.17725e+02 -3.03327e+01 1.93055e-04 DD step 4905999 load imb.: force 43.7% Step Time Lambda 4906000 98120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.90553e+03 1.03367e+04 3.18519e+01 6.29294e+00 -8.77202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72525e+04 -1.78232e+04 -1.17515e+05 3.09100e+04 -8.66054e+04 Temperature Pressure (bar) Constr. rmsd 3.17459e+02 -3.49047e+01 1.88905e-04 DD step 4906999 load imb.: force 44.4% Step Time Lambda 4907000 98140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11616e+03 1.04867e+04 5.04460e+01 1.11175e+00 -8.76189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76907e+04 -1.78356e+04 -1.17491e+05 3.12679e+04 -8.62229e+04 Temperature Pressure (bar) Constr. rmsd 3.21134e+02 -1.55984e+01 1.92683e-04 DD step 4907999 load imb.: force 43.6% Step Time Lambda 4908000 98160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16097e+03 1.03567e+04 3.69584e+01 1.60871e+00 -8.81582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69462e+04 -1.76151e+04 -1.17163e+05 3.11278e+04 -8.60355e+04 Temperature Pressure (bar) Constr. rmsd 3.19695e+02 1.14619e+02 1.90523e-04 DD step 4908999 load imb.: force 47.8% Step Time Lambda 4909000 98180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20068e+03 1.03406e+04 2.27015e+01 1.29034e+01 -8.71324e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75543e+04 -1.77523e+04 -1.16862e+05 3.11448e+04 -8.57174e+04 Temperature Pressure (bar) Constr. rmsd 3.19870e+02 -6.30761e+01 1.90748e-04 DD step 4909999 load imb.: force 46.8% Step Time Lambda 4910000 98200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05446e+03 1.03254e+04 3.65592e+01 6.67573e+00 -8.73663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72820e+04 -1.78293e+04 -1.17055e+05 3.12892e+04 -8.57654e+04 Temperature Pressure (bar) Constr. rmsd 3.21353e+02 -4.74608e+00 1.94749e-04 DD step 4910999 load imb.: force 46.6% Step Time Lambda 4911000 98220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14525e+03 1.03182e+04 3.36995e+01 1.09371e+01 -8.70882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76825e+04 -1.78980e+04 -1.17161e+05 3.08924e+04 -8.62682e+04 Temperature Pressure (bar) Constr. rmsd 3.17278e+02 -1.71278e+01 1.86546e-04 DD step 4911999 load imb.: force 48.7% Step Time Lambda 4912000 98240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14547e+03 1.03847e+04 4.47338e+01 4.95719e+00 -8.70674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76341e+04 -1.78955e+04 -1.17017e+05 3.12204e+04 -8.57967e+04 Temperature Pressure (bar) Constr. rmsd 3.20647e+02 -2.99136e+01 1.96112e-04 DD step 4912999 load imb.: force 49.1% Step Time Lambda 4913000 98260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38690e+03 1.02225e+04 3.84389e+01 1.36365e+00 -8.76994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75401e+04 -1.79570e+04 -1.17547e+05 3.17638e+04 -8.57836e+04 Temperature Pressure (bar) Constr. rmsd 3.26227e+02 4.78300e+01 2.01108e-04 DD step 4913999 load imb.: force 47.0% Step Time Lambda 4914000 98280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.35842e+03 1.05229e+04 3.58650e+01 2.86843e+00 -8.71362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76316e+04 -1.79404e+04 -1.16788e+05 3.07342e+04 -8.60541e+04 Temperature Pressure (bar) Constr. rmsd 3.15653e+02 -2.12491e+01 1.86100e-04 DD step 4914999 load imb.: force 41.6% Step Time Lambda 4915000 98300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24127e+03 1.01009e+04 2.53092e+01 2.44915e+00 -8.78354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75485e+04 -1.79526e+04 -1.17967e+05 3.14257e+04 -8.65410e+04 Temperature Pressure (bar) Constr. rmsd 3.22754e+02 1.34575e+01 1.95826e-04 DD step 4915999 load imb.: force 43.3% Step Time Lambda 4916000 98320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17253e+03 1.04100e+04 4.00424e+01 2.42474e+00 -8.74181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73161e+04 -1.79797e+04 -1.17089e+05 3.14747e+04 -8.56141e+04 Temperature Pressure (bar) Constr. rmsd 3.23258e+02 5.68218e+00 1.94790e-04 DD step 4916999 load imb.: force 52.4% Step Time Lambda 4917000 98340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11860e+03 1.03046e+04 2.50871e+01 7.99542e-01 -8.77244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75983e+04 -1.78705e+04 -1.17744e+05 3.17135e+04 -8.60305e+04 Temperature Pressure (bar) Constr. rmsd 3.25710e+02 2.68340e+01 2.00893e-04 DD step 4917999 load imb.: force 44.2% Step Time Lambda 4918000 98360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27550e+03 1.04573e+04 2.64954e+01 2.23778e+00 -8.76229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71677e+04 -1.77661e+04 -1.16795e+05 3.11644e+04 -8.56308e+04 Temperature Pressure (bar) Constr. rmsd 3.20071e+02 6.97745e+01 2.00815e-04 DD step 4918999 load imb.: force 48.5% Step Time Lambda 4919000 98380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.15536e+03 1.02191e+04 4.40452e+01 3.34317e+00 -8.67880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78441e+04 -1.77639e+04 -1.16974e+05 3.07641e+04 -8.62100e+04 Temperature Pressure (bar) Constr. rmsd 3.15960e+02 1.63302e+02 1.93881e-04 DD step 4919999 load imb.: force 47.6% Step Time Lambda 4920000 98400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01562e+03 1.03212e+04 3.79227e+01 3.85781e+00 -8.71790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75027e+04 -1.77252e+04 -1.17028e+05 3.12547e+04 -8.57735e+04 Temperature Pressure (bar) Constr. rmsd 3.20998e+02 -1.58389e+01 2.07404e-04 DD step 4920999 load imb.: force 45.8% Step Time Lambda 4921000 98420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14313e+03 1.03261e+04 4.71642e+01 3.01592e+00 -8.74515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71905e+04 -1.77322e+04 -1.16855e+05 3.09923e+04 -8.58625e+04 Temperature Pressure (bar) Constr. rmsd 3.18304e+02 -5.80045e+01 1.99917e-04 DD step 4921999 load imb.: force 43.1% Step Time Lambda 4922000 98440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.77305e+03 1.02307e+04 2.60373e+01 1.99513e+00 -8.73748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75763e+04 -1.76495e+04 -1.17569e+05 3.09998e+04 -8.65690e+04 Temperature Pressure (bar) Constr. rmsd 3.18381e+02 -2.61684e+01 1.94604e-04 DD step 4922999 load imb.: force 46.8% Step Time Lambda 4923000 98460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89790e+03 1.01649e+04 4.04886e+01 2.56644e+00 -8.73942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73759e+04 -1.78041e+04 -1.17468e+05 3.09742e+04 -8.64942e+04 Temperature Pressure (bar) Constr. rmsd 3.18118e+02 -2.74984e+01 1.90536e-04 DD step 4923999 load imb.: force 42.1% Step Time Lambda 4924000 98480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18159e+03 1.04240e+04 3.37643e+01 5.23965e+00 -8.72526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74991e+04 -1.79052e+04 -1.17012e+05 3.09961e+04 -8.60163e+04 Temperature Pressure (bar) Constr. rmsd 3.18342e+02 2.41288e+01 1.89668e-04 DD step 4924999 load imb.: force 46.6% Step Time Lambda 4925000 98500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.01745e+03 1.02420e+04 4.63084e+01 1.45938e+00 -8.77176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70970e+04 -1.77217e+04 -1.17229e+05 3.11776e+04 -8.60514e+04 Temperature Pressure (bar) Constr. rmsd 3.20207e+02 -4.37602e+01 1.88514e-04 DD step 4925999 load imb.: force 49.0% Step Time Lambda 4926000 98520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09026e+03 1.00535e+04 4.92637e+01 6.93827e+00 -8.81120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72637e+04 -1.76327e+04 -1.17809e+05 3.08387e+04 -8.69698e+04 Temperature Pressure (bar) Constr. rmsd 3.16726e+02 -5.69142e+01 1.79683e-04 DD step 4926999 load imb.: force 45.1% Step Time Lambda 4927000 98540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10402e+03 1.04436e+04 4.81889e+01 6.25990e+00 -8.69628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78641e+04 -1.79682e+04 -1.17193e+05 3.06317e+04 -8.65614e+04 Temperature Pressure (bar) Constr. rmsd 3.14601e+02 1.66038e+02 1.83758e-04 DD step 4927999 load imb.: force 45.7% Step Time Lambda 4928000 98560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19281e+03 1.04910e+04 3.18793e+01 5.32059e+00 -8.72898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75440e+04 -1.78637e+04 -1.16976e+05 3.12869e+04 -8.56896e+04 Temperature Pressure (bar) Constr. rmsd 3.21329e+02 -9.90149e+01 1.88245e-04 DD step 4928999 load imb.: force 45.7% Step Time Lambda 4929000 98580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32375e+03 1.03190e+04 2.68758e+01 6.56809e+00 -8.83943e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76046e+04 -1.79189e+04 -1.18242e+05 3.11098e+04 -8.71318e+04 Temperature Pressure (bar) Constr. rmsd 3.19511e+02 -2.41474e+01 1.78332e-04 DD step 4929999 load imb.: force 49.8% Step Time Lambda 4930000 98600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.38491e+03 1.05498e+04 2.91797e+01 4.11124e+00 -8.71300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.80119e+04 -1.82401e+04 -1.17414e+05 3.10340e+04 -8.63801e+04 Temperature Pressure (bar) Constr. rmsd 3.18732e+02 -9.52602e+00 2.04658e-04 DD step 4930999 load imb.: force 45.7% Step Time Lambda 4931000 98620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04090e+03 1.03548e+04 3.77070e+01 5.13488e+00 -8.74739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71901e+04 -1.78452e+04 -1.17071e+05 3.14674e+04 -8.56034e+04 Temperature Pressure (bar) Constr. rmsd 3.23183e+02 -9.45481e+01 1.96810e-04 DD step 4931999 load imb.: force 44.5% Step Time Lambda 4932000 98640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95573e+03 1.02466e+04 4.51152e+01 3.30966e+00 -8.75775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72639e+04 -1.76914e+04 -1.17282e+05 3.09683e+04 -8.63137e+04 Temperature Pressure (bar) Constr. rmsd 3.18057e+02 -4.36595e+01 2.04373e-04 DD step 4932999 load imb.: force 46.8% Step Time Lambda 4933000 98660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99522e+03 1.02837e+04 2.61915e+01 4.81500e+00 -8.73298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79611e+04 -1.80301e+04 -1.18011e+05 3.03772e+04 -8.76339e+04 Temperature Pressure (bar) Constr. rmsd 3.11987e+02 -1.28173e+01 1.84784e-04 DD step 4933999 load imb.: force 44.4% Step Time Lambda 4934000 98680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.20769e+03 1.02740e+04 2.84858e+01 8.35825e+00 -8.72373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75903e+04 -1.78721e+04 -1.17181e+05 3.14537e+04 -8.57276e+04 Temperature Pressure (bar) Constr. rmsd 3.23042e+02 1.36823e+02 1.94880e-04 DD step 4934999 load imb.: force 46.5% Step Time Lambda 4935000 98700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19503e+03 1.04084e+04 4.45649e+01 3.41531e+00 -8.73973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74125e+04 -1.79472e+04 -1.17105e+05 3.07140e+04 -8.63914e+04 Temperature Pressure (bar) Constr. rmsd 3.15446e+02 2.49822e+01 2.01118e-04 DD step 4935999 load imb.: force 47.8% Step Time Lambda 4936000 98720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.13097e+03 1.05551e+04 2.21024e+01 2.59362e+00 -8.76096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78999e+04 -1.79557e+04 -1.17754e+05 3.11439e+04 -8.66105e+04 Temperature Pressure (bar) Constr. rmsd 3.19861e+02 -8.93830e+01 1.88000e-04 DD step 4936999 load imb.: force 44.5% Step Time Lambda 4937000 98740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12419e+03 1.03039e+04 3.32566e+01 1.33854e+01 -8.72332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77081e+04 -1.78385e+04 -1.17305e+05 3.10455e+04 -8.62596e+04 Temperature Pressure (bar) Constr. rmsd 3.18850e+02 3.45781e+01 1.86786e-04 DD step 4937999 load imb.: force 45.2% Step Time Lambda 4938000 98760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26600e+03 1.04603e+04 2.76669e+01 7.21322e+00 -8.71523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81577e+04 -1.80244e+04 -1.17573e+05 3.16072e+04 -8.59661e+04 Temperature Pressure (bar) Constr. rmsd 3.24619e+02 -4.14494e+00 2.03295e-04 DD step 4938999 load imb.: force 43.7% Step Time Lambda 4939000 98780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98477e+03 1.04167e+04 3.07180e+01 2.22504e+00 -8.69744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76524e+04 -1.79038e+04 -1.17096e+05 3.08175e+04 -8.62788e+04 Temperature Pressure (bar) Constr. rmsd 3.16508e+02 -3.51470e+01 1.91354e-04 DD step 4939999 load imb.: force 43.1% Step Time Lambda 4940000 98800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07999e+03 1.02923e+04 3.07500e+01 3.04961e+00 -8.81889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76170e+04 -1.78476e+04 -1.18247e+05 3.09530e+04 -8.72943e+04 Temperature Pressure (bar) Constr. rmsd 3.17900e+02 -5.30837e+01 1.99778e-04 DD step 4940999 load imb.: force 46.4% Step Time Lambda 4941000 98820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88460e+03 1.03725e+04 3.20496e+01 4.32584e+00 -8.78004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73314e+04 -1.77320e+04 -1.17570e+05 3.09966e+04 -8.65737e+04 Temperature Pressure (bar) Constr. rmsd 3.18348e+02 -1.94377e+01 1.94295e-04 DD step 4941999 load imb.: force 44.9% Step Time Lambda 4942000 98840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14398e+03 1.00715e+04 3.31950e+01 8.18470e+00 -8.78377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68553e+04 -1.78616e+04 -1.17298e+05 3.13375e+04 -8.59602e+04 Temperature Pressure (bar) Constr. rmsd 3.21849e+02 -6.55857e+01 1.96116e-04 DD step 4942999 load imb.: force 44.2% Step Time Lambda 4943000 98860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.36265e+03 1.04327e+04 3.65539e+01 8.23226e+00 -8.75349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75611e+04 -1.79558e+04 -1.17212e+05 3.06655e+04 -8.65461e+04 Temperature Pressure (bar) Constr. rmsd 3.14947e+02 2.26199e+01 1.94437e-04 DD step 4943999 load imb.: force 46.2% Step Time Lambda 4944000 98880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24466e+03 1.02142e+04 3.87346e+01 9.91918e+00 -8.74015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70206e+04 -1.77370e+04 -1.16652e+05 3.09417e+04 -8.57099e+04 Temperature Pressure (bar) Constr. rmsd 3.17784e+02 -1.07607e+02 1.97590e-04 DD step 4944999 load imb.: force 43.8% Step Time Lambda 4945000 98900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14298e+03 1.03599e+04 2.47951e+01 5.46082e+00 -8.72575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.79424e+04 -1.79503e+04 -1.17617e+05 3.15099e+04 -8.61072e+04 Temperature Pressure (bar) Constr. rmsd 3.23620e+02 8.98161e+00 2.10706e-04 DD step 4945999 load imb.: force 45.5% Step Time Lambda 4946000 98920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12029e+03 1.01950e+04 4.10604e+01 3.26940e+00 -8.67481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71245e+04 -1.76971e+04 -1.16210e+05 3.11990e+04 -8.50110e+04 Temperature Pressure (bar) Constr. rmsd 3.20426e+02 2.43380e+01 1.93546e-04 DD step 4946999 load imb.: force 43.3% Step Time Lambda 4947000 98940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.03676e+03 1.03731e+04 3.65062e+01 5.64841e+00 -8.78551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72370e+04 -1.78023e+04 -1.17442e+05 3.07584e+04 -8.66840e+04 Temperature Pressure (bar) Constr. rmsd 3.15902e+02 -8.48166e+01 1.94056e-04 DD step 4947999 load imb.: force 45.5% Step Time Lambda 4948000 98960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.26166e+03 1.03117e+04 4.80802e+01 1.28192e+01 -8.72378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71483e+04 -1.77429e+04 -1.16495e+05 3.12703e+04 -8.52245e+04 Temperature Pressure (bar) Constr. rmsd 3.21159e+02 -2.07004e+01 1.95102e-04 DD step 4948999 load imb.: force 43.3% Step Time Lambda 4949000 98980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27159e+03 1.03008e+04 2.48732e+01 3.24212e+00 -8.72907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75922e+04 -1.77514e+04 -1.17034e+05 3.07415e+04 -8.62923e+04 Temperature Pressure (bar) Constr. rmsd 3.15728e+02 1.81132e+01 1.87387e-04 DD step 4949999 load imb.: force 43.7% Step Time Lambda 4950000 99000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07753e+03 1.05246e+04 2.94357e+01 1.96191e+00 -8.74225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73662e+04 -1.78811e+04 -1.17036e+05 3.08515e+04 -8.61847e+04 Temperature Pressure (bar) Constr. rmsd 3.16858e+02 -5.43273e+01 1.86409e-04 DD step 4950999 load imb.: force 42.5% Step Time Lambda 4951000 99020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96510e+03 1.03405e+04 3.32056e+01 3.24819e+00 -8.76168e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70968e+04 -1.78066e+04 -1.17178e+05 3.11132e+04 -8.60650e+04 Temperature Pressure (bar) Constr. rmsd 3.19546e+02 1.03017e+00 2.04071e-04 DD step 4951999 load imb.: force 44.2% Step Time Lambda 4952000 99040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.44639e+03 1.02677e+04 3.84204e+01 6.71066e+00 -8.77524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77693e+04 -1.78865e+04 -1.17649e+05 3.14383e+04 -8.62107e+04 Temperature Pressure (bar) Constr. rmsd 3.22884e+02 -4.52467e+01 1.97506e-04 DD step 4952999 load imb.: force 44.9% Step Time Lambda 4953000 99060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32592e+03 1.05397e+04 4.53783e+01 6.43333e+00 -8.71933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75656e+04 -1.80075e+04 -1.16849e+05 3.12648e+04 -8.55841e+04 Temperature Pressure (bar) Constr. rmsd 3.21102e+02 -1.28843e+01 1.93642e-04 DD step 4953999 load imb.: force 42.7% Step Time Lambda 4954000 99080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.71509e+03 1.02598e+04 4.47001e+01 1.20433e+00 -8.81397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78829e+04 -1.78422e+04 -1.18844e+05 3.12014e+04 -8.76427e+04 Temperature Pressure (bar) Constr. rmsd 3.20451e+02 4.05325e+01 2.04763e-04 DD step 4954999 load imb.: force 45.6% Step Time Lambda 4955000 99100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97333e+03 1.02387e+04 5.75803e+01 1.85991e+00 -8.68433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76074e+04 -1.78179e+04 -1.16997e+05 3.13605e+04 -8.56366e+04 Temperature Pressure (bar) Constr. rmsd 3.22085e+02 1.06023e+01 2.03494e-04 DD step 4955999 load imb.: force 44.4% Step Time Lambda 4956000 99120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18563e+03 1.02211e+04 4.63592e+01 3.70430e+00 -8.72839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69545e+04 -1.75598e+04 -1.16341e+05 3.09523e+04 -8.53891e+04 Temperature Pressure (bar) Constr. rmsd 3.17893e+02 -1.72198e+01 1.98046e-04 DD step 4956999 load imb.: force 43.6% Step Time Lambda 4957000 99140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09905e+03 1.02530e+04 3.37465e+01 1.37803e+00 -8.77633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.68300e+04 -1.76145e+04 -1.16821e+05 3.15087e+04 -8.53119e+04 Temperature Pressure (bar) Constr. rmsd 3.23607e+02 3.58458e-01 1.91336e-04 DD step 4957999 load imb.: force 47.0% Step Time Lambda 4958000 99160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.95720e+03 1.02193e+04 3.84732e+01 6.47464e+00 -8.78045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73960e+04 -1.77594e+04 -1.17738e+05 3.09971e+04 -8.67414e+04 Temperature Pressure (bar) Constr. rmsd 3.18353e+02 -3.88073e+01 1.89457e-04 DD step 4958999 load imb.: force 46.0% Step Time Lambda 4959000 99180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87122e+03 1.03259e+04 3.98671e+01 3.36341e+00 -8.74148e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75422e+04 -1.77121e+04 -1.17429e+05 3.13707e+04 -8.60580e+04 Temperature Pressure (bar) Constr. rmsd 3.22190e+02 5.62005e+01 1.94653e-04 DD step 4959999 load imb.: force 46.7% Step Time Lambda 4960000 99200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07546e+03 1.05198e+04 2.66791e+01 8.06344e+00 -8.81712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77518e+04 -1.79315e+04 -1.18225e+05 3.14542e+04 -8.67704e+04 Temperature Pressure (bar) Constr. rmsd 3.23047e+02 -5.60700e+01 2.13707e-04 DD step 4960999 load imb.: force 42.2% Step Time Lambda 4961000 99220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.88995e+03 1.04993e+04 4.37551e+01 2.54679e+00 -8.73433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70882e+04 -1.77399e+04 -1.16736e+05 3.07692e+04 -8.59666e+04 Temperature Pressure (bar) Constr. rmsd 3.16013e+02 -2.88019e+01 1.79688e-04 DD step 4961999 load imb.: force 50.0% Step Time Lambda 4962000 99240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14049e+03 1.05325e+04 3.40720e+01 3.06207e+00 -8.73009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.81397e+04 -1.79674e+04 -1.17698e+05 3.09592e+04 -8.67385e+04 Temperature Pressure (bar) Constr. rmsd 3.17964e+02 -2.32830e+01 1.92703e-04 DD step 4962999 load imb.: force 46.4% Step Time Lambda 4963000 99260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93361e+03 1.00454e+04 4.59765e+01 7.91275e+00 -8.73804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.67601e+04 -1.75843e+04 -1.16692e+05 3.10565e+04 -8.56354e+04 Temperature Pressure (bar) Constr. rmsd 3.18964e+02 5.84277e+01 1.84567e-04 DD step 4963999 load imb.: force 44.6% Step Time Lambda 4964000 99280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.21478e+03 1.01949e+04 4.69833e+01 9.38001e-01 -8.76846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.66707e+04 -1.78026e+04 -1.16700e+05 3.15265e+04 -8.51737e+04 Temperature Pressure (bar) Constr. rmsd 3.23790e+02 -7.28455e+00 2.02228e-04 DD step 4964999 load imb.: force 44.4% Step Time Lambda 4965000 99300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.22603e+03 1.01428e+04 3.15317e+01 4.57220e+00 -8.74686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73722e+04 -1.77559e+04 -1.17192e+05 3.05092e+04 -8.66826e+04 Temperature Pressure (bar) Constr. rmsd 3.13342e+02 6.12586e+01 1.87110e-04 DD step 4965999 load imb.: force 43.6% Step Time Lambda 4966000 99320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96490e+03 1.03446e+04 2.87453e+01 1.40259e+00 -8.74008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78082e+04 -1.79099e+04 -1.17779e+05 3.11853e+04 -8.65939e+04 Temperature Pressure (bar) Constr. rmsd 3.20286e+02 -2.95015e+01 1.98394e-04 DD step 4966999 load imb.: force 46.6% Step Time Lambda 4967000 99340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98092e+03 1.03277e+04 3.84169e+01 4.31546e+00 -8.78482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.71773e+04 -1.76866e+04 -1.17361e+05 3.07212e+04 -8.66396e+04 Temperature Pressure (bar) Constr. rmsd 3.15520e+02 2.14958e+01 1.83156e-04 DD step 4967999 load imb.: force 45.7% Step Time Lambda 4968000 99360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.87051e+03 1.01159e+04 3.70831e+01 7.20849e+00 -8.68663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75451e+04 -1.77883e+04 -1.17169e+05 3.10673e+04 -8.61017e+04 Temperature Pressure (bar) Constr. rmsd 3.19074e+02 -6.45618e+01 1.98474e-04 DD step 4968999 load imb.: force 46.7% Step Time Lambda 4969000 99380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17290e+03 1.02709e+04 4.33704e+01 2.39232e+00 -8.73155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75386e+04 -1.78795e+04 -1.17244e+05 3.17856e+04 -8.54585e+04 Temperature Pressure (bar) Constr. rmsd 3.26451e+02 1.85109e+01 1.97396e-04 DD step 4969999 load imb.: force 44.8% Step Time Lambda 4970000 99400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.02371e+03 1.01995e+04 3.68902e+01 2.68731e+00 -8.75259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72632e+04 -1.77343e+04 -1.17261e+05 3.13122e+04 -8.59485e+04 Temperature Pressure (bar) Constr. rmsd 3.21589e+02 5.86309e+01 1.93516e-04 DD step 4970999 load imb.: force 44.6% Step Time Lambda 4971000 99420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.97727e+03 1.04033e+04 2.72583e+01 4.22815e+00 -8.78922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74001e+04 -1.77483e+04 -1.17629e+05 3.14248e+04 -8.62038e+04 Temperature Pressure (bar) Constr. rmsd 3.22745e+02 2.10744e+00 1.99582e-04 DD step 4971999 load imb.: force 43.0% Step Time Lambda 4972000 99440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.93000e+03 1.04415e+04 3.33833e+01 3.26921e+00 -8.78252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.72985e+04 -1.78097e+04 -1.17525e+05 3.13019e+04 -8.62233e+04 Temperature Pressure (bar) Constr. rmsd 3.21484e+02 -6.67990e+01 2.00528e-04 DD step 4972999 load imb.: force 45.1% Step Time Lambda 4973000 99460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.05771e+03 1.02111e+04 6.59192e+01 4.59659e+00 -8.71565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78252e+04 -1.77436e+04 -1.17386e+05 3.08956e+04 -8.64904e+04 Temperature Pressure (bar) Constr. rmsd 3.17310e+02 7.79141e+01 1.80013e-04 DD step 4973999 load imb.: force 45.7% Step Time Lambda 4974000 99480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.00817e+03 1.03598e+04 4.11899e+01 1.06586e+01 -8.78687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77914e+04 -1.81116e+04 -1.18352e+05 3.07925e+04 -8.75595e+04 Temperature Pressure (bar) Constr. rmsd 3.16251e+02 6.18813e+01 1.88830e-04 DD step 4974999 load imb.: force 43.6% Step Time Lambda 4975000 99500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.42963e+03 1.02945e+04 2.20502e+01 7.04500e+00 -8.76296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70920e+04 -1.77320e+04 -1.16700e+05 3.09541e+04 -8.57462e+04 Temperature Pressure (bar) Constr. rmsd 3.17911e+02 8.25561e+01 2.03310e-04 DD step 4975999 load imb.: force 43.2% Step Time Lambda 4976000 99520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14810e+03 1.01827e+04 2.32936e+01 3.92817e+00 -8.71626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74206e+04 -1.77527e+04 -1.16978e+05 3.10985e+04 -8.58793e+04 Temperature Pressure (bar) Constr. rmsd 3.19394e+02 7.25029e+01 2.06102e-04 DD step 4976999 load imb.: force 46.9% Step Time Lambda 4977000 99540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11591e+03 1.03084e+04 3.18589e+01 3.68149e+00 -8.75791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76208e+04 -1.79907e+04 -1.17731e+05 3.08223e+04 -8.69085e+04 Temperature Pressure (bar) Constr. rmsd 3.16558e+02 -6.95616e+01 2.06836e-04 DD step 4977999 load imb.: force 42.5% Step Time Lambda 4978000 99560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.98386e+03 1.02707e+04 3.79143e+01 1.30032e+00 -8.78276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74307e+04 -1.78343e+04 -1.17799e+05 3.10880e+04 -8.67108e+04 Temperature Pressure (bar) Constr. rmsd 3.19287e+02 -7.87537e+01 1.81442e-04 DD step 4978999 load imb.: force 44.2% Step Time Lambda 4979000 99580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07353e+03 1.01963e+04 3.45084e+01 4.10836e+00 -8.74855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73024e+04 -1.77232e+04 -1.17203e+05 3.07954e+04 -8.64071e+04 Temperature Pressure (bar) Constr. rmsd 3.16282e+02 2.03680e+01 1.90604e-04 DD step 4979999 load imb.: force 46.4% Step Time Lambda 4980000 99600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07979e+03 1.02644e+04 2.30208e+01 6.14412e+00 -8.69036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74432e+04 -1.76772e+04 -1.16651e+05 3.11080e+04 -8.55426e+04 Temperature Pressure (bar) Constr. rmsd 3.19492e+02 -4.38036e+01 1.92472e-04 DD step 4980999 load imb.: force 46.4% Step Time Lambda 4981000 99620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11303e+03 1.03067e+04 3.25559e+01 2.75270e+00 -8.71356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.70340e+04 -1.78051e+04 -1.16520e+05 3.12098e+04 -8.53099e+04 Temperature Pressure (bar) Constr. rmsd 3.20538e+02 -2.98530e+01 1.95313e-04 DD step 4981999 load imb.: force 44.1% Step Time Lambda 4982000 99640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.18689e+03 1.04158e+04 4.49301e+01 1.04960e+01 -8.75644e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77942e+04 -1.78661e+04 -1.17567e+05 3.12217e+04 -8.63449e+04 Temperature Pressure (bar) Constr. rmsd 3.20660e+02 -2.96480e+01 2.28348e-04 DD step 4982999 load imb.: force 44.5% Step Time Lambda 4983000 99660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23732e+03 1.02226e+04 3.04157e+01 9.11818e+00 -8.72244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73393e+04 -1.78122e+04 -1.16876e+05 3.08169e+04 -8.60595e+04 Temperature Pressure (bar) Constr. rmsd 3.16502e+02 1.62602e-01 1.86127e-04 DD step 4983999 load imb.: force 44.0% Step Time Lambda 4984000 99680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10387e+03 1.02490e+04 3.36506e+01 3.06432e+00 -8.69412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77124e+04 -1.78206e+04 -1.17085e+05 3.11479e+04 -8.59368e+04 Temperature Pressure (bar) Constr. rmsd 3.19902e+02 1.47756e+01 1.90736e-04 DD step 4984999 load imb.: force 45.0% Step Time Lambda 4985000 99700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.04577e+03 1.03391e+04 1.75594e+01 3.27496e+00 -8.71337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.77527e+04 -1.77649e+04 -1.17246e+05 3.12646e+04 -8.59810e+04 Temperature Pressure (bar) Constr. rmsd 3.21100e+02 -2.76751e+01 1.98569e-04 DD step 4985999 load imb.: force 49.3% Step Time Lambda 4986000 99720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.99876e+03 1.03137e+04 4.88209e+01 6.58782e+00 -8.67505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76187e+04 -1.77091e+04 -1.16710e+05 3.17717e+04 -8.49388e+04 Temperature Pressure (bar) Constr. rmsd 3.26308e+02 4.56492e+01 1.91697e-04 DD step 4986999 load imb.: force 45.8% Step Time Lambda 4987000 99740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.23803e+03 1.02039e+04 4.13112e+01 5.80024e+00 -8.74853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76423e+04 -1.78458e+04 -1.17484e+05 3.08858e+04 -8.65985e+04 Temperature Pressure (bar) Constr. rmsd 3.17210e+02 1.66714e+01 1.98426e-04 DD step 4987999 load imb.: force 42.7% Step Time Lambda 4988000 99760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89601e+03 1.03709e+04 2.55662e+01 2.31041e+00 -8.78410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74758e+04 -1.77871e+04 -1.17809e+05 3.14277e+04 -8.63814e+04 Temperature Pressure (bar) Constr. rmsd 3.22775e+02 2.64512e+01 1.93924e-04 DD step 4988999 load imb.: force 44.4% Step Time Lambda 4989000 99780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14341e+03 1.01634e+04 3.42837e+01 1.95950e+01 -8.75577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73572e+04 -1.78080e+04 -1.17362e+05 3.11699e+04 -8.61924e+04 Temperature Pressure (bar) Constr. rmsd 3.20127e+02 1.23455e+00 1.93772e-04 DD step 4989999 load imb.: force 46.2% Step Time Lambda 4990000 99800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09188e+03 1.04771e+04 2.28675e+01 6.72470e+00 -8.76540e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75576e+04 -1.78548e+04 -1.17468e+05 3.12748e+04 -8.61931e+04 Temperature Pressure (bar) Constr. rmsd 3.21205e+02 9.59739e+01 2.07949e-04 DD step 4990999 load imb.: force 41.3% Step Time Lambda 4991000 99820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08538e+03 1.03876e+04 3.19851e+01 9.16216e+00 -8.73098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74397e+04 -1.78706e+04 -1.17106e+05 3.16185e+04 -8.54875e+04 Temperature Pressure (bar) Constr. rmsd 3.24735e+02 9.99241e+01 2.05643e-04 DD step 4991999 load imb.: force 43.7% Step Time Lambda 4992000 99840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.27098e+03 1.02233e+04 3.16111e+01 4.08438e+00 -8.75067e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73548e+04 -1.79426e+04 -1.17274e+05 3.11188e+04 -8.61553e+04 Temperature Pressure (bar) Constr. rmsd 3.19603e+02 1.82120e+01 1.88054e-04 DD step 4992999 load imb.: force 42.4% Step Time Lambda 4993000 99860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10834e+03 1.01849e+04 5.20711e+01 2.77077e+00 -8.76286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74415e+04 -1.78152e+04 -1.17537e+05 3.09936e+04 -8.65437e+04 Temperature Pressure (bar) Constr. rmsd 3.18317e+02 -6.67015e+01 1.78172e-04 DD step 4993999 load imb.: force 41.4% Step Time Lambda 4994000 99880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07737e+03 1.02599e+04 3.59124e+01 2.34682e+00 -8.71338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73221e+04 -1.77979e+04 -1.16878e+05 3.10620e+04 -8.58162e+04 Temperature Pressure (bar) Constr. rmsd 3.19020e+02 2.33439e+01 1.95730e-04 DD step 4994999 load imb.: force 45.5% Step Time Lambda 4995000 99900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.08904e+03 1.04794e+04 4.32086e+01 7.22803e+00 -8.74914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78592e+04 -1.79867e+04 -1.17719e+05 3.07400e+04 -8.69785e+04 Temperature Pressure (bar) Constr. rmsd 3.15713e+02 2.92506e+01 1.97700e-04 DD step 4995999 load imb.: force 45.6% Step Time Lambda 4996000 99920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.10759e+03 1.01883e+04 3.99876e+01 3.32477e+00 -8.73668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.73728e+04 -1.77188e+04 -1.17119e+05 3.15024e+04 -8.56167e+04 Temperature Pressure (bar) Constr. rmsd 3.23543e+02 -6.33109e+00 2.02693e-04 DD step 4996999 load imb.: force 45.7% Step Time Lambda 4997000 99940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.16074e+03 1.04157e+04 2.54851e+01 3.97900e+00 -8.74041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.75588e+04 -1.77794e+04 -1.17136e+05 3.12488e+04 -8.58875e+04 Temperature Pressure (bar) Constr. rmsd 3.20938e+02 -5.21045e+00 1.97233e-04 DD step 4997999 load imb.: force 45.2% Step Time Lambda 4998000 99960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.24247e+03 1.02076e+04 2.90695e+01 5.22248e+00 -8.68918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.69252e+04 -1.77990e+04 -1.16132e+05 3.11552e+04 -8.49765e+04 Temperature Pressure (bar) Constr. rmsd 3.19977e+02 5.71733e+01 1.92328e-04 DD step 4998999 load imb.: force 41.8% Step Time Lambda 4999000 99980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11435e+03 1.03722e+04 2.39211e+01 4.15849e+00 -8.73062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.78198e+04 -1.77125e+04 -1.17324e+05 3.08182e+04 -8.65058e+04 Temperature Pressure (bar) Constr. rmsd 3.16515e+02 6.05092e+01 1.95195e-04 DD step 4999999 load imb.: force 45.7% Step Time Lambda 5000000 100000.00000 0.00000 Writing checkpoint, step 5000000 at Tue Dec 2 18:44:27 2014 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.12042e+03 1.03426e+04 3.83300e+01 3.15534e+00 -8.74134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.76505e+04 -1.78654e+04 -1.17425e+05 3.13681e+04 -8.60567e+04 Temperature Pressure (bar) Constr. rmsd 3.22164e+02 5.92907e+01 1.89298e-04 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 5000001 steps using 50002 frames Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11329e+03 1.03279e+04 3.72042e+01 5.30496e+00 -8.71421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -2.74185e+04 -1.78089e+04 -1.16886e+05 3.11965e+04 -8.56893e+04 Temperature Pressure (bar) Constr. rmsd 3.20401e+02 1.23058e+00 0.00000e+00 Box-X Box-Y Box-Z 8.12618e+00 8.12618e+00 8.12618e+00 Total Virial (kJ/mol) 1.03884e+04 -2.24531e+01 5.40352e+00 -2.24531e+01 1.03986e+04 -7.47429e+00 5.40352e+00 -7.47427e+00 1.03549e+04 Pressure (bar) 5.44189e-01 1.49422e+00 -2.57567e-01 1.49421e+00 5.58148e-01 4.79980e-01 -2.57567e-01 4.79979e-01 2.58940e+00 Epot (kJ/mol) Coul-SR LJ-SR Protein-Protein -5.83091e+01 -7.43786e+02 Protein-POPC -1.43457e+02 -7.94831e+02 Protein-PW -3.14368e+02 -6.03775e+02 POPC-POPC -2.02885e+03 -3.31758e+04 POPC-PW -6.63380e+03 -1.47438e+04 PW-PW -1.82397e+04 -3.70801e+04 T-Protein T-POPC T-PW 3.20728e+02 3.19982e+02 3.20596e+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] 409037.418818 409037.419 0.0 NB VdW [F] 35091009.415836 35091009.416 2.8 NB Elec. [V&F] 329767.838776 329767.839 0.0 NB Elec. [F] 31528800.459382 31528800.459 2.5 NB VdW & Elec. [V&F] 7373.830436 7373.830 0.0 NB VdW & Elec. [F] 625890.122154 625890.122 0.0 Calc Weights 113888.101530 4099971.655 0.3 Spread Q Bspline 2429612.832640 4859225.665 0.4 Gather F Bspline 2429612.832640 14577676.996 1.2 3D-FFT 142154636.258320 1137237090.067 89.9 Solve PME 299830.099968 19189126.398 1.5 NS-Pairs 501159.124722 10524341.619 0.8 Reset In Box 3932.503735 11797.511 0.0 CG-CoM 7592.547570 22777.643 0.0 Bonds 9471.358274 558810.138 0.0 Angles 16453.892476 2764253.936 0.2 Propers 105.734356 24213.168 0.0 Impropers 24.400236 5075.249 0.0 Virial 8763.760050 157747.681 0.0 Stop-CM 379.645115 3796.451 0.0 Calc-Ekin 15185.095140 409997.569 0.0 Lincs 18769.682406 1126180.944 0.1 Lincs-Mat 116067.633012 464270.532 0.0 Constraint-V 37539.364812 300314.918 0.0 Constraint-Vir 3753.940182 90094.564 0.0 Virtual Site 2 29.280288 673.447 0.0 ----------------------------------------------------------------------------- Total 1264419315.237 100.0 ----------------------------------------------------------------------------- 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 19390.9 av. #atoms communicated per step for vsites: 3 x 1.3 av. #atoms communicated per step for LINCS: 2 x 60.2 Average load imbalance: 45.3 % Part of the total run time spent waiting due to load imbalance: 2.6 % 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 813341 455.371 33515.299 2.5 DD comm. load 32 1 12201 0.187 13.795 0.0 Vsite constr. 32 1 4066706 7.480 550.493 0.0 Neighbor search 32 1 813342 690.267 50803.649 3.7 Comm. coord. 32 1 4066706 167.779 12348.555 0.9 Force 32 1 4066706 1330.487 97923.816 7.2 Wait + Comm. F 32 1 4066706 142.857 10514.310 0.8 PME mesh 32 1 4066706 15227.091 1120713.897 82.6 Vsite spread 32 1 4880048 12.368 910.270 0.1 Write traj. 32 1 834 0.168 12.336 0.0 Update 32 1 4066706 95.239 7009.584 0.5 Constraints 32 1 4066706 181.093 13328.466 1.0 Comm. energies 32 1 813342 68.803 5063.872 0.4 Rest 32 61.916 4556.982 0.3 ----------------------------------------------------------------------------- Total 32 18441.105 1357265.324 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 32 1 8133412 1179.864 86837.998 6.4 PME spread/gather 32 1 8133412 1452.097 106874.364 7.9 PME 3D-FFT 32 1 8133412 5060.149 372426.939 27.4 PME 3D-FFT Comm. 32 1 16266824 6426.135 472963.513 34.8 PME solve 32 1 4066706 1101.189 81047.500 6.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 590126.710 18441.105 3200.1 5h07:21 (ns/day) (hour/ns) Performance: 381.065 0.063 Finished mdrun on node 0 Tue Dec 2 18:44:27 2014