Log file opened on Thu Jan 22 14:30:44 2015 Host: etna.ii.uib.no pid: 19354 nodeid: 0 nnodes: 1 Gromacs version: VERSION 4.6.6 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Wed Aug 13 11:30:34 CEST 2014 Built by: venken@etna.ii.uib.no [CMAKE] Build OS/arch: Linux 2.6.32-431.11.2.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Build CPU family: 6 Model: 62 Stepping: 4 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU cc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C compiler flags: -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -O3 -DNDEBUG :-) G R O M A C S (-: Giant Rising Ordinary Mutants for A Clerical Setup :-) VERSION 4.6.6 (-: 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 (-: ++++ 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 = steep nsteps = 500 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 10 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 100 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 100 nstenergy = 1000 nstxtcout = 100 init-t = 0 delta-t = 0.02 xtcprec = 100 fourierspacing = 0.12 nkx = 0 nky = 0 nkz = 0 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 = No bPrintNHChains = FALSE nsttcouple = -1 epc = No epctype = Isotropic nstpcouple = -1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No 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 = 1.4 rlistlong = 1.4 nstcalclr = 0 rtpi = 0.05 coulombtype = Shift coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Shift vdw-modifier = None rvdw-switch = 0.9 rvdw = 1.2 epsilon-r = 15 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: 109.987 4133.5 20143.6 459.944 ref-t: 0 0 0 0 tau-t: 0 0 0 0 anneal: No No No No ann-npoints: 0 0 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 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 4 nodes Dynamic load balancing: no Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.461 nm, Bond, atoms 273 279 multi-body bonded interactions: 1.174 nm, Improper Dih., atoms 1644 1650 Minimum cell size due to bonded interactions: 1.291 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 2.626 nm Estimated maximum distance required for P-LINCS: 2.626 nm This distance will limit the DD cell size, you can override this with -rcon Optimizing the DD grid for 4 cells with a minimum initial size of 2.626 nm The maximum allowed number of cells is: X 2 Y 2 Z 4 Domain decomposition grid 1 x 1 x 4, separate PME nodes 0 Domain decomposition nodeid 0, coordinates 0 0 0 Using 4 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: TRUE Table routines are used for vdw: TRUE Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.4 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1200 data points for Shift. Tabscale = 500 points/nm Generated table with 1200 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1200 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000 Removing pbc first time NOTE: The number of threads is not equal to the number of (logical) cores and the -pin option is set to auto: will not pin thread to cores. This can lead to significant performance degradation. Consider using -pin on (and -pinoffset in case you run multiple jobs). 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 6023 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 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 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: Z 1 The initial domain decomposition cell size is: Z 2.75 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.400 nm two-body bonded interactions (-rdd) 1.400 nm multi-body bonded interactions (-rdd) 1.400 nm virtual site constructions (-rcon) 2.750 nm atoms separated by up to 5 constraints (-rcon) 2.750 nm Making 1D domain decomposition grid 1 x 1 x 4, home cell index 0 0 0 Initiating Steepest Descents Charge group distribution at step 0: 1176 1162 1159 1176 Grid: 7 x 7 x 5 cells Started Steepest Descents on node 0 Thu Jan 22 14:30:44 2015 Steepest Descents: Tolerance (Fmax) = 1.00000e+01 Number of steps = 500 Step Time Lambda 0 0.00000 0.00000 DD step 0 load imb.: force 54.6% Step Time Lambda 1 1.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.18446e+04 1.19827e+03 1.38364e+01 3.57069e+01 9.79265e+07 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.72155e+02 9.79497e+07 7.49157e+03 1.76792e-06 Step Time Lambda 2 2.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.18502e+04 1.19916e+03 1.38364e+01 3.64790e+01 6.31006e+07 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.72152e+02 6.31239e+07 7.49128e+03 1.42557e-06 Step Time Lambda 3 3.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.18599e+04 1.20137e+03 1.38364e+01 3.70370e+01 3.45510e+07 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.72186e+02 3.45743e+07 7.48968e+03 1.41543e-06 Step Time Lambda 4 4.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.18641e+04 1.20634e+03 1.38374e+01 3.74373e+01 1.66107e+07 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.72190e+02 1.66340e+07 7.48050e+03 1.40601e-06 Step Time Lambda 5 5.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.18441e+04 1.21199e+03 1.38420e+01 3.75643e+01 7.96775e+06 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.71958e+02 7.99103e+06 7.43873e+03 1.49126e-06 Step Time Lambda 6 6.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.18008e+04 1.21112e+03 1.38618e+01 3.80204e+01 3.65491e+06 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.70902e+02 3.67815e+06 7.26167e+03 1.48006e-06 Step Time Lambda 7 7.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.18078e+04 1.18278e+03 1.39103e+01 3.87188e+01 2.15614e+06 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.68453e+02 2.17935e+06 6.83860e+03 1.52873e-06 Step Time Lambda 8 8.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.18410e+04 1.15490e+03 1.39546e+01 3.91717e+01 1.67169e+06 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.66313e+02 1.69491e+06 6.44661e+03 1.51631e-06 Step Time Lambda 9 9.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.18683e+04 1.14043e+03 1.39777e+01 3.94111e+01 1.47734e+06 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.65161e+02 1.50057e+06 6.23641e+03 1.47927e-06 Step Time Lambda 10 10.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.20597e+04 1.06018e+03 1.41516e+01 4.11892e+01 8.15912e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.57223e+02 8.39245e+05 5.02356e+03 5.89716e-06 Step Time Lambda 11 11.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.20841e+04 1.05598e+03 1.41528e+01 4.13583e+01 7.51174e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.56537e+02 7.74527e+05 4.92083e+03 1.44274e-06 Step Time Lambda 12 12.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.31199e+04 9.70161e+02 1.49140e+01 4.87945e+01 2.85127e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.30623e+02 3.09411e+05 2.56933e+03 8.82294e-05 Step Time Lambda 13 13.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.31358e+04 9.71315e+02 1.49209e+01 4.89108e+01 2.43567e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.30369e+02 2.67868e+05 2.54715e+03 1.50216e-06 Step Time Lambda 14 14.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.43225e+04 9.71910e+02 2.35296e+01 5.25876e+01 1.61780e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.12450e+02 1.87263e+05 1.39393e+03 8.21030e-05 Step Time Lambda 15 15.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.43355e+04 9.73035e+02 2.34523e+01 5.26867e+01 1.24281e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.12195e+02 1.49778e+05 1.38235e+03 1.55732e-06 Step Time Lambda 16 16.00000 0.00000 Step Time Lambda 17 17.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.46051e+04 9.84153e+02 2.22482e+01 5.38325e+01 8.02023e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.07857e+02 1.05976e+05 1.19383e+03 5.63081e-06 Step Time Lambda 18 18.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.48715e+04 9.87286e+02 2.12325e+01 5.46740e+01 5.76377e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.03464e+02 8.36758e+04 1.02053e+03 6.67749e-06 Step Time Lambda 19 19.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.53768e+04 1.00312e+03 1.98942e+01 5.68093e+01 2.74109e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.59600e+01 5.39634e+04 7.57422e+02 2.43960e-05 Step Time Lambda 20 20.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.55763e+04 1.00940e+03 1.94653e+01 5.79783e+01 1.74447e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.27029e+01 4.42005e+04 6.53669e+02 6.53106e-06 Step Time Lambda 21 21.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.56042e+04 1.00964e+03 1.93594e+01 5.83154e+01 1.33407e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.20593e+01 4.01242e+04 6.32925e+02 1.67243e-06 Step Time Lambda 22 22.00000 0.00000 Step Time Lambda 23 23.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.56376e+04 1.01383e+03 1.92832e+01 5.85501e+01 9.31144e+03 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.15955e+01 3.61323e+04 6.18017e+02 1.59209e-06 Step Time Lambda 24 24.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.57306e+04 1.01237e+03 1.90761e+01 5.91780e+01 2.59304e+03 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.02356e+01 2.95045e+04 5.75006e+02 2.29686e-06 Step Time Lambda 25 25.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.67224e+04 1.08347e+03 1.98082e+01 7.71569e+01 -3.80799e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 7.60072e+01 -1.01011e+04 2.13351e+02 2.54810e-04 Step Time Lambda 26 26.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.65600e+04 1.08534e+03 1.98325e+01 7.76596e+01 -4.17619e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 7.65053e+01 -1.39425e+04 1.93929e+02 8.13721e-06 Step Time Lambda 27 27.00000 0.00000 Step Time Lambda 28 28.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.65406e+04 1.08070e+03 1.98210e+01 7.76459e+01 -4.42924e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 7.66003e+01 -1.64970e+04 1.91011e+02 1.53617e-06 Step Time Lambda 29 29.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.64170e+04 1.07573e+03 1.97864e+01 7.74002e+01 -4.76960e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 7.71479e+01 -2.00289e+04 1.75485e+02 3.68553e-06 Step Time Lambda 30 30.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.55717e+04 1.09785e+03 1.99598e+01 8.16070e+01 -5.92634e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 8.10000e+01 -3.24113e+04 1.00060e+02 8.75568e-05 Step Time Lambda 31 31.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.41727e+04 1.14463e+03 1.83158e+01 8.38933e+01 -6.65590e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 8.87230e+01 -4.10507e+04 3.45618e+01 8.50692e-05 Step Time Lambda 32 32.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.34475e+04 1.14920e+03 1.81451e+01 8.94251e+01 -6.75209e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.29674e+01 -4.27236e+04 2.26793e+01 1.56844e-05 Step Time Lambda 33 33.00000 0.00000 Step Time Lambda 34 34.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.33180e+04 1.15189e+03 1.79623e+01 8.90024e+01 -6.98984e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.37087e+01 -4.52278e+04 1.96957e+01 1.69176e-06 Step Time Lambda 35 35.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.25606e+04 1.17262e+03 1.73003e+01 9.22568e+01 -7.15481e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.80511e+01 -4.76072e+04 3.59419e+00 1.51282e-05 Step Time Lambda 36 36.00000 0.00000 Step Time Lambda 37 37.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.25022e+04 1.17407e+03 1.72501e+01 9.26287e+01 -7.24868e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.83570e+01 -4.86023e+04 2.69526e+00 1.48564e-06 Step Time Lambda 38 38.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.20257e+04 1.18675e+03 1.69895e+01 9.31688e+01 -7.37828e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.00999e+02 -5.03592e+04 -4.69165e+00 5.47939e-06 Step Time Lambda 39 39.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.08855e+04 1.22441e+03 1.65522e+01 9.43352e+01 -7.62874e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.07344e+02 -5.39593e+04 -2.14649e+01 2.97080e-05 Step Time Lambda 40 40.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.04336e+04 1.24295e+03 1.62254e+01 9.46168e+01 -7.72560e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.07999e+02 -5.53607e+04 -2.64871e+01 4.95204e-06 Step Time Lambda 41 41.00000 0.00000 Step Time Lambda 42 42.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.99771e+04 1.26033e+03 1.61153e+01 9.46308e+01 -7.81322e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.09833e+02 -5.66742e+04 -3.14594e+01 5.45071e-06 Step Time Lambda 43 43.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.97290e+04 1.27044e+03 1.59239e+01 9.46350e+01 -7.85856e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.10704e+02 -5.73648e+04 -3.38187e+01 2.22268e-06 Step Time Lambda 44 44.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.94080e+04 1.28404e+03 1.58131e+01 9.44581e+01 -7.92393e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.11778e+02 -5.83252e+04 -3.67282e+01 2.92702e-06 Step Time Lambda 45 45.00000 0.00000 Step Time Lambda 46 46.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.89320e+04 1.30635e+03 1.56325e+01 9.40386e+01 -8.00557e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.13128e+02 -5.95945e+04 -4.06744e+01 5.60058e-06 Step Time Lambda 47 47.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.86373e+04 1.32015e+03 1.55339e+01 9.37884e+01 -8.07203e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.13685e+02 -6.05399e+04 -4.30311e+01 2.65390e-06 Step Time Lambda 48 48.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.79962e+04 1.35413e+03 1.53040e+01 9.29244e+01 -8.18056e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.15030e+02 -6.22320e+04 -4.72767e+01 1.02510e-05 Step Time Lambda 49 49.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.73244e+04 1.39030e+03 1.50993e+01 9.18885e+01 -8.26390e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.16374e+02 -6.37010e+04 -5.07256e+01 1.13288e-05 Step Time Lambda 50 50.00000 0.00000 Step Time Lambda 51 51.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.72263e+04 1.39563e+03 1.50549e+01 9.19328e+01 -8.30808e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.16493e+02 -6.42354e+04 -5.11250e+01 1.55139e-06 Step Time Lambda 52 52.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.64566e+04 1.44112e+03 1.47641e+01 9.03241e+01 -8.42113e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.16829e+02 -6.60917e+04 -5.68649e+01 1.52719e-05 Step Time Lambda 53 53.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.59101e+04 1.47478e+03 1.46671e+01 8.92193e+01 -8.50768e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.16597e+02 -6.74714e+04 -5.24784e+01 4.63065e-05 Step Time Lambda 54 54.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.50936e+04 1.53009e+03 1.42486e+01 8.73724e+01 -8.53590e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.15037e+02 -6.85186e+04 -3.78414e+01 3.49861e-05 Step Time Lambda 55 55.00000 0.00000 Step Time Lambda 56 56.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.50440e+04 1.53360e+03 1.41970e+01 8.74817e+01 -8.62869e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.14837e+02 -6.94927e+04 -5.73771e+01 1.27556e-04 Step Time Lambda 57 57.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.47728e+04 1.55272e+03 1.44080e+01 8.67851e+01 -8.68007e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.14031e+02 -7.02599e+04 -5.20561e+01 2.78193e-04 Step Time Lambda 58 58.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.42270e+04 1.59314e+03 1.42385e+01 8.53099e+01 -8.76202e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.11860e+02 -7.15887e+04 -5.43568e+01 3.16701e-04 Step Time Lambda 59 59.00000 0.00000 Step Time Lambda 60 60.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.37381e+04 1.63496e+03 2.25641e+01 8.41382e+01 -8.83646e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.09220e+02 -7.27755e+04 -5.31541e+01 1.60325e-04 Step Time Lambda 61 61.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.30460e+04 1.86638e+03 2.14390e+02 8.22946e+01 -8.90265e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.04218e+02 -7.37132e+04 -4.72999e+01 1.76994e-04 Step Time Lambda 62 62.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.29153e+04 1.80602e+03 8.96598e+01 8.29812e+01 -8.94195e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.03039e+02 -7.44225e+04 -4.93770e+01 2.21811e-05 Step Time Lambda 63 63.00000 0.00000 Step Time Lambda 64 64.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.27689e+04 1.72419e+03 3.54491e+01 8.19951e+01 -8.96860e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.01641e+02 -7.49739e+04 -4.91286e+01 2.26749e-06 Step Time Lambda 65 65.00000 0.00000 Step Time Lambda 66 66.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.25151e+04 1.76971e+03 6.55315e+01 8.16869e+01 -9.00154e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.89328e+01 -7.54844e+04 -4.82755e+01 3.76422e-06 Step Time Lambda 67 67.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.23310e+04 1.78424e+03 5.90590e+01 8.06419e+01 -9.02523e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.67715e+01 -7.59006e+04 -4.74782e+01 2.13651e-06 Step Time Lambda 68 68.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.21229e+04 1.83349e+03 9.91903e+01 8.06762e+01 -9.05011e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.41426e+01 -7.62707e+04 -4.65244e+01 2.42784e-06 Step Time Lambda 69 69.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.19468e+04 1.87065e+03 1.14365e+02 7.95785e+01 -9.07019e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 9.17028e+01 -7.65988e+04 -4.56787e+01 1.99593e-06 Step Time Lambda 70 70.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.17843e+04 1.89255e+03 1.20872e+02 8.00124e+01 -9.09064e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 8.93763e+01 -7.69393e+04 -4.48990e+01 1.83449e-06 Step Time Lambda 71 71.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.16106e+04 1.99216e+03 2.21664e+02 7.86690e+01 -9.09896e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 8.65582e+01 -7.69999e+04 -4.39949e+01 2.09659e-06 Step Time Lambda 72 72.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.15018e+04 1.93825e+03 8.90816e+01 7.96488e+01 -9.12564e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 8.49605e+01 -7.75627e+04 -4.35037e+01 1.57869e-06 Step Time Lambda 73 73.00000 0.00000 Step Time Lambda 74 74.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.13826e+04 1.83679e+03 3.40304e+01 7.85211e+01 -9.14702e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 8.30197e+01 -7.80552e+04 -4.29250e+01 1.64673e-06 Step Time Lambda 75 75.00000 0.00000 Step Time Lambda 76 76.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.11715e+04 1.87454e+03 5.79153e+01 7.82146e+01 -9.17215e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 7.92870e+01 -7.84600e+04 -4.18346e+01 2.50054e-06 Step Time Lambda 77 77.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.09901e+04 1.93538e+03 1.02184e+02 7.71179e+01 -9.19103e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 7.57511e+01 -7.87298e+04 -4.08596e+01 2.20525e-06 Step Time Lambda 78 78.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.08574e+04 1.91685e+03 6.83246e+01 7.74533e+01 -9.20969e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 7.32114e+01 -7.91036e+04 -4.01931e+01 1.71288e-06 Step Time Lambda 79 79.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.06717e+04 2.03672e+03 1.88355e+02 7.61540e+01 -9.22104e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 6.90646e+01 -7.91684e+04 -3.91445e+01 2.42266e-06 Step Time Lambda 80 80.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.05726e+04 1.94542e+03 5.05012e+01 7.68435e+01 -9.24417e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 6.71749e+01 -7.97292e+04 -3.86911e+01 1.53413e-06 Step Time Lambda 81 81.00000 0.00000 Step Time Lambda 82 82.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.04449e+04 1.92369e+03 4.02169e+01 7.58103e+01 -9.26084e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 6.42349e+01 -8.00596e+04 -3.80071e+01 1.73510e-06 Step Time Lambda 83 83.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.02088e+04 2.07429e+03 1.93366e+02 7.59723e+01 -9.27576e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 5.84768e+01 -8.01467e+04 -3.67023e+01 3.36501e-06 Step Time Lambda 84 84.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 1.01303e+04 1.97037e+03 4.02528e+01 7.50959e+01 -9.29810e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 5.65371e+01 -8.07084e+04 -3.62946e+01 1.61064e-06 Step Time Lambda 85 85.00000 0.00000 Step Time Lambda 86 86.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 9.99372e+03 1.97386e+03 5.20300e+01 7.49828e+01 -9.31355e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 5.30953e+01 -8.09878e+04 -3.55891e+01 1.82743e-06 Step Time Lambda 87 87.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 9.84273e+03 2.04731e+03 1.04144e+02 7.42461e+01 -9.32779e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 4.87263e+01 -8.11607e+04 -3.47304e+01 2.08303e-06 Step Time Lambda 88 88.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 9.73728e+03 2.01591e+03 6.47458e+01 7.45614e+01 -9.34270e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 4.59571e+01 -8.14886e+04 -3.43375e+01 1.55740e-06 Step Time Lambda 89 89.00000 0.00000 Step Time Lambda 90 90.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 9.65400e+03 1.98454e+03 2.18983e+01 7.39272e+01 -9.35502e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 4.35084e+01 -8.17724e+04 -3.38976e+01 1.51126e-06 Step Time Lambda 91 91.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 9.41213e+03 2.08070e+03 1.20287e+02 7.35811e+01 -9.37597e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 3.60665e+01 -8.20369e+04 -3.27148e+01 3.79707e-06 Step Time Lambda 92 92.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 9.34117e+03 2.02895e+03 3.08698e+01 7.31942e+01 -9.39076e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 3.37922e+01 -8.23996e+04 -3.23491e+01 1.53493e-06 Step Time Lambda 93 93.00000 0.00000 Step Time Lambda 94 94.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 9.23066e+03 2.03100e+03 3.36841e+01 7.30015e+01 -9.40317e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 3.02473e+01 -8.26331e+04 -3.17943e+01 1.62092e-06 Step Time Lambda 95 95.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 9.09275e+03 2.08354e+03 6.77191e+01 7.24400e+01 -9.41713e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 2.52748e+01 -8.28296e+04 -3.10474e+01 1.99194e-06 Step Time Lambda 96 96.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.99992e+03 2.06819e+03 4.98562e+01 7.26348e+01 -9.42880e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 2.21347e+01 -8.30753e+04 -3.06014e+01 1.58805e-06 Step Time Lambda 97 97.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.87366e+03 2.15278e+03 1.23296e+02 7.18184e+01 -9.43808e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.70711e+01 -8.31421e+04 -2.99097e+01 1.98518e-06 Step Time Lambda 98 98.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.79140e+03 2.10808e+03 6.58664e+01 7.23917e+01 -9.45145e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.42695e+01 -8.34625e+04 -2.95479e+01 1.46043e-06 Step Time Lambda 99 99.00000 0.00000 Step Time Lambda 100 100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.72273e+03 2.07518e+03 2.40434e+01 7.17433e+01 -9.46191e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.15554e+01 -8.37138e+04 -2.92105e+01 1.49438e-06 Step Time Lambda 101 101.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.53622e+03 2.17223e+03 1.38068e+02 7.16248e+01 -9.47454e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 3.80510e+00 -8.38235e+04 -2.82703e+01 2.90927e-06 Step Time Lambda 102 102.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.48279e+03 2.10710e+03 2.60509e+01 7.12945e+01 -9.48907e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd 1.61230e+00 -8.42019e+04 -2.80278e+01 1.44978e-06 Step Time Lambda 103 103.00000 0.00000 Step Time Lambda 104 104.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.38121e+03 2.11382e+03 3.87041e+01 7.10190e+01 -9.49972e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.68502e+00 -8.43951e+04 -2.75657e+01 1.63250e-06 Step Time Lambda 105 105.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.28505e+03 2.15088e+03 5.72342e+01 7.06915e+01 -9.50977e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.29041e+00 -8.45412e+04 -2.70955e+01 1.65631e-06 Step Time Lambda 106 106.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.19795e+03 2.15825e+03 7.27109e+01 7.08015e+01 -9.51862e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.12175e+01 -8.46977e+04 -2.67152e+01 1.59382e-06 Step Time Lambda 107 107.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.11988e+03 2.20037e+03 9.24218e+01 7.02748e+01 -9.52620e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.53383e+01 -8.47944e+04 -2.63352e+01 1.53886e-06 Step Time Lambda 108 108.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 8.03741e+03 2.21940e+03 1.29780e+02 7.07056e+01 -9.53245e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.92554e+01 -8.48864e+04 -2.60062e+01 1.55769e-06 Step Time Lambda 109 109.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.97860e+03 2.26113e+03 1.25537e+02 7.00871e+01 -9.53915e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.27867e+01 -8.49789e+04 -2.57067e+01 1.52421e-06 Step Time Lambda 110 110.00000 0.00000 Step Time Lambda 111 111.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.92458e+03 2.13913e+03 1.59038e+01 7.02775e+01 -9.55287e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.47730e+01 -8.54036e+04 -2.55446e+01 1.45216e-06 Step Time Lambda 112 112.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.58632e+03 2.27896e+03 1.16870e+02 6.77910e+01 -9.57418e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.29516e+01 -8.57348e+04 -2.40819e+01 9.01204e-06 Step Time Lambda 113 113.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.55420e+03 2.19166e+03 2.76255e+01 6.90069e+01 -9.59282e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.48668e+01 -8.61306e+04 -2.39514e+01 1.35699e-06 Step Time Lambda 114 114.00000 0.00000 Step Time Lambda 115 115.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.48708e+03 2.19611e+03 3.33094e+01 6.89408e+01 -9.60133e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.91945e+01 -8.62771e+04 -2.36495e+01 1.55603e-06 Step Time Lambda 116 116.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.39218e+03 2.25943e+03 1.04893e+02 6.86381e+01 -9.60630e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.52581e+01 -8.62931e+04 -2.32853e+01 1.73493e-06 Step Time Lambda 117 117.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.35062e+03 2.22035e+03 4.03530e+01 6.85840e+01 -9.61686e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.80586e+01 -8.65468e+04 -2.31288e+01 1.45441e-06 Step Time Lambda 118 118.00000 0.00000 Step Time Lambda 119 119.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.29057e+03 2.20176e+03 3.45491e+01 6.84403e+01 -9.62432e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.17303e+01 -8.67097e+04 -2.29305e+01 1.48431e-06 Step Time Lambda 120 120.00000 0.00000 Step Time Lambda 121 121.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.24123e+03 2.19808e+03 1.91596e+01 6.81400e+01 -9.63082e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.51176e+01 -8.68467e+04 -2.27553e+01 1.49465e-06 Step Time Lambda 122 122.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.14917e+03 2.22570e+03 5.20825e+01 6.80115e+01 -9.64013e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.15577e+01 -8.69779e+04 -2.24341e+01 1.69583e-06 Step Time Lambda 123 123.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.10289e+03 2.21574e+03 2.59070e+01 6.76997e+01 -9.64684e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.48911e+01 -8.71311e+04 -2.22784e+01 1.47147e-06 Step Time Lambda 124 124.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 7.01565e+03 2.26721e+03 9.50706e+01 6.76848e+01 -9.65320e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.14806e+01 -8.71678e+04 -2.19819e+01 1.66644e-06 Step Time Lambda 125 125.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.97611e+03 2.23124e+03 2.92835e+01 6.73831e+01 -9.66177e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.43540e+01 -8.73980e+04 -2.18606e+01 1.48161e-06 Step Time Lambda 126 126.00000 0.00000 Step Time Lambda 127 127.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.92319e+03 2.22311e+03 2.88073e+01 6.72921e+01 -9.66823e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.82191e+01 -8.75281e+04 -2.17023e+01 1.48185e-06 Step Time Lambda 128 128.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.84993e+03 2.26705e+03 6.16166e+01 6.67850e+01 -9.67502e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.43237e+01 -8.75991e+04 -2.14632e+01 1.60320e-06 Step Time Lambda 129 129.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.80350e+03 2.24282e+03 4.22653e+01 6.70282e+01 -9.68205e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.77839e+01 -8.77626e+04 -2.13348e+01 1.50915e-06 Step Time Lambda 130 130.00000 0.00000 Step Time Lambda 131 131.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.76582e+03 2.22871e+03 1.65947e+01 6.66281e+01 -9.68762e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.00831e+02 -8.78993e+04 -2.12261e+01 1.45813e-06 Step Time Lambda 132 132.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.67024e+03 2.26689e+03 6.60378e+01 6.64431e+01 -9.69686e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.09004e+02 -8.80080e+04 -2.09439e+01 1.82020e-06 Step Time Lambda 133 133.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.63445e+03 2.24408e+03 2.16980e+01 6.61354e+01 -9.70331e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.11992e+02 -8.81788e+04 -2.08476e+01 1.46014e-06 Step Time Lambda 134 134.00000 0.00000 Step Time Lambda 135 135.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.58713e+03 2.24168e+03 2.39959e+01 6.60656e+01 -9.70915e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.16042e+02 -8.82887e+04 -2.07218e+01 1.49077e-06 Step Time Lambda 136 136.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.52797e+03 2.26268e+03 3.48180e+01 6.56086e+01 -9.71560e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.21523e+02 -8.83865e+04 -2.05585e+01 1.50728e-06 Step Time Lambda 137 137.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.48275e+03 2.25897e+03 3.81070e+01 6.57338e+01 -9.72140e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.25566e+02 -8.84940e+04 -2.04438e+01 1.50613e-06 Step Time Lambda 138 138.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.43099e+03 2.28976e+03 5.71678e+01 6.51645e+01 -9.72631e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.30686e+02 -8.85507e+04 -2.03049e+01 1.51421e-06 Step Time Lambda 139 139.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.38769e+03 2.28283e+03 6.07450e+01 6.54734e+01 -9.73207e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.34653e+02 -8.86586e+04 -2.02021e+01 1.47640e-06 Step Time Lambda 140 140.00000 0.00000 Step Time Lambda 141 141.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.35988e+03 2.25081e+03 1.28570e+01 6.50894e+01 -9.73762e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.37127e+02 -8.88247e+04 -2.01404e+01 1.38738e-06 Step Time Lambda 142 142.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.23035e+03 2.29482e+03 6.66360e+01 6.43448e+01 -9.75067e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.50130e+02 -8.90007e+04 -1.98282e+01 2.70156e-06 Step Time Lambda 143 143.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.20139e+03 2.26833e+03 1.85643e+01 6.42609e+01 -9.75703e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.52880e+02 -8.91706e+04 -1.97671e+01 1.37350e-06 Step Time Lambda 144 144.00000 0.00000 Step Time Lambda 145 145.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.15468e+03 2.27190e+03 2.89613e+01 6.41074e+01 -9.76259e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.57683e+02 -8.92639e+04 -1.96663e+01 1.51194e-06 Step Time Lambda 146 146.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.11318e+03 2.28340e+03 2.88953e+01 6.37757e+01 -9.76761e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.62195e+02 -8.93490e+04 -1.95767e+01 1.47762e-06 Step Time Lambda 147 147.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.06825e+03 2.29431e+03 5.22866e+01 6.37792e+01 -9.77253e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.67066e+02 -8.94137e+04 -1.94844e+01 1.46846e-06 Step Time Lambda 148 148.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.03207e+03 2.30391e+03 4.41301e+01 6.33496e+01 -9.77715e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.71138e+02 -8.94992e+04 -1.94114e+01 1.39243e-06 Step Time Lambda 149 149.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.98900e+03 2.32940e+03 9.31577e+01 6.35059e+01 -9.78038e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.76092e+02 -8.95048e+04 -1.93267e+01 1.43044e-06 Step Time Lambda 150 150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.95771e+03 2.33075e+03 6.19986e+01 6.30163e+01 -9.78571e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.79714e+02 -8.96234e+04 -1.92679e+01 1.43885e-06 Step Time Lambda 151 151.00000 0.00000 Step Time Lambda 152 152.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.92898e+03 2.27697e+03 1.75615e+01 6.30877e+01 -9.79210e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.82308e+02 -8.98168e+04 -1.92273e+01 1.39214e-06 Step Time Lambda 153 153.00000 0.00000 Step Time Lambda 154 154.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.87298e+03 2.29304e+03 2.65830e+01 6.23504e+01 -9.79849e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.88788e+02 -8.99187e+04 -1.91305e+01 1.60993e-06 Step Time Lambda 155 155.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.83767e+03 2.29211e+03 3.27931e+01 6.25853e+01 -9.80343e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.92928e+02 -9.00021e+04 -1.90720e+01 1.49872e-06 Step Time Lambda 156 156.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.79764e+03 2.31122e+03 4.03580e+01 6.19496e+01 -9.80767e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.97794e+02 -9.00633e+04 -1.90071e+01 1.49906e-06 Step Time Lambda 157 157.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.76314e+03 2.30948e+03 5.04032e+01 6.22216e+01 -9.81241e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.01911e+02 -9.01408e+04 -1.89550e+01 1.46252e-06 Step Time Lambda 158 158.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.72658e+03 2.34121e+03 6.71118e+01 6.15376e+01 -9.81552e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.06633e+02 -9.01654e+04 -1.88985e+01 1.46664e-06 Step Time Lambda 159 159.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.69367e+03 2.33658e+03 7.92046e+01 6.19497e+01 -9.82009e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.10590e+02 -9.02400e+04 -1.88535e+01 1.45867e-06 Step Time Lambda 160 160.00000 0.00000 Step Time Lambda 161 161.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.67139e+03 2.29064e+03 1.22295e+01 6.15156e+01 -9.82600e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.12867e+02 -9.04371e+04 -1.88287e+01 1.35652e-06 Step Time Lambda 162 162.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.55800e+03 2.33702e+03 7.15667e+01 6.04351e+01 -9.83711e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.27512e+02 -9.05716e+04 -1.86826e+01 2.80793e-06 Step Time Lambda 163 163.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.53460e+03 2.30928e+03 1.98895e+01 6.05067e+01 -9.84375e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.30113e+02 -9.07433e+04 -1.86572e+01 1.39831e-06 Step Time Lambda 164 164.00000 0.00000 Step Time Lambda 165 165.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.49931e+03 2.31044e+03 3.18675e+01 6.03527e+01 -9.84821e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.34658e+02 -9.08148e+04 -1.87106e+01 1.41639e-06 Step Time Lambda 166 166.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.46562e+03 2.32898e+03 3.66298e+01 6.00278e+01 -9.85222e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.39240e+02 -9.08702e+04 -1.86743e+01 1.46430e-06 Step Time Lambda 167 167.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.43342e+03 2.33318e+03 5.74302e+01 6.00641e+01 -9.85609e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.43584e+02 -9.09204e+04 -1.86422e+01 1.44134e-06 Step Time Lambda 168 168.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.40375e+03 2.35616e+03 6.03888e+01 5.96118e+01 -9.85939e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.47755e+02 -9.09617e+04 -1.86134e+01 1.50658e-06 Step Time Lambda 169 169.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.37356e+03 2.36935e+03 1.00680e+02 5.98550e+01 -9.86193e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.52037e+02 -9.09679e+04 -1.85857e+01 1.46118e-06 Step Time Lambda 170 170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.34835e+03 2.39564e+03 9.14381e+01 5.93058e+01 -9.86507e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.55791e+02 -9.10117e+04 -1.85629e+01 1.43804e-06 Step Time Lambda 171 171.00000 0.00000 Step Time Lambda 172 172.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.32444e+03 2.30910e+03 1.40251e+01 5.94401e+01 -9.87307e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.57909e+02 -9.12816e+04 -1.85506e+01 1.26057e-06 Step Time Lambda 173 173.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.19342e+03 2.40017e+03 1.07411e+02 5.72828e+01 -9.88147e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.76105e+02 -9.13325e+04 -1.84107e+01 3.77183e-06 Step Time Lambda 174 174.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.17764e+03 2.32730e+03 2.42876e+01 5.83223e+01 -9.89289e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.78251e+02 -9.16196e+04 -1.83978e+01 1.32595e-06 Step Time Lambda 175 175.00000 0.00000 Step Time Lambda 176 176.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.14633e+03 2.34112e+03 3.18669e+01 5.79378e+01 -9.89686e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.82913e+02 -9.16743e+04 -1.83760e+01 1.44496e-06 Step Time Lambda 177 177.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.11568e+03 2.35548e+03 6.14286e+01 5.79328e+01 -9.90009e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.87488e+02 -9.16979e+04 -1.83567e+01 1.52649e-06 Step Time Lambda 178 178.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.09076e+03 2.37213e+03 5.81001e+01 5.75249e+01 -9.90341e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.91321e+02 -9.17470e+04 -1.83420e+01 1.44049e-06 Step Time Lambda 179 179.00000 0.00000 Step Time Lambda 180 180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 5.07138e+03 2.32118e+03 1.34685e+01 5.75853e+01 -9.90877e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -2.93507e+02 -9.19176e+04 -1.83339e+01 1.34285e-06 Step Time Lambda 181 181.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.96583e+03 2.38768e+03 8.03300e+01 5.59347e+01 -9.91884e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.09373e+02 -9.20080e+04 -1.82890e+01 3.05245e-06 Step Time Lambda 182 182.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.94875e+03 2.33411e+03 2.17454e+01 5.66229e+01 -9.92625e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.11676e+02 -9.22129e+04 -1.82796e+01 1.34602e-06 Step Time Lambda 183 183.00000 0.00000 Step Time Lambda 184 184.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.91901e+03 2.34601e+03 2.69230e+01 5.61453e+01 -9.93000e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.16263e+02 -9.22681e+04 -1.82655e+01 1.43399e-06 Step Time Lambda 185 185.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.89324e+03 2.34822e+03 3.97988e+01 5.62533e+01 -9.93372e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.20302e+02 -9.23200e+04 -1.82539e+01 1.46296e-06 Step Time Lambda 186 186.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.86677e+03 2.37105e+03 4.94457e+01 5.57303e+01 -9.93655e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.24550e+02 -9.23470e+04 -1.82429e+01 1.43422e-06 Step Time Lambda 187 187.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.84331e+03 2.36935e+03 6.40630e+01 5.59729e+01 -9.94008e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.28290e+02 -9.23964e+04 -1.82335e+01 1.49342e-06 Step Time Lambda 188 188.00000 0.00000 Step Time Lambda 189 189.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.82626e+03 2.33360e+03 1.15610e+01 5.56298e+01 -9.94471e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.30396e+02 -9.25504e+04 -1.82284e+01 1.33042e-06 Step Time Lambda 190 190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.74723e+03 2.37061e+03 6.29775e+01 5.47041e+01 -9.95396e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.43429e+02 -9.26475e+04 -1.81750e+01 2.30456e-06 Step Time Lambda 191 191.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.72843e+03 2.34611e+03 1.75903e+01 5.47102e+01 -9.95905e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.45862e+02 -9.27895e+04 -1.81673e+01 1.33748e-06 Step Time Lambda 192 192.00000 0.00000 Step Time Lambda 193 193.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.70268e+03 2.34775e+03 2.88365e+01 5.45670e+01 -9.96271e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.50086e+02 -9.28434e+04 -1.81566e+01 1.45947e-06 Step Time Lambda 194 194.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.67917e+03 2.35683e+03 2.64657e+01 5.42773e+01 -9.96601e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.53875e+02 -9.28972e+04 -1.81475e+01 1.43966e-06 Step Time Lambda 195 195.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.65423e+03 2.36849e+03 5.43225e+01 5.42642e+01 -9.96903e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.58287e+02 -9.29173e+04 -1.81373e+01 1.44995e-06 Step Time Lambda 196 196.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.63283e+03 2.37287e+03 3.98458e+01 5.38877e+01 -9.97242e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.61651e+02 -9.29865e+04 -1.81294e+01 1.40695e-06 Step Time Lambda 197 197.00000 0.00000 Step Time Lambda 198 198.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.61693e+03 2.34126e+03 1.41844e+01 5.39339e+01 -9.97637e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.63919e+02 -9.31013e+04 -1.81240e+01 1.33668e-06 Step Time Lambda 199 199.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.55144e+03 2.40074e+03 7.43516e+01 5.27673e+01 -9.98257e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.75268e+02 -9.31217e+04 -1.81016e+01 2.01791e-06 DD step 199 load imb.: force 124.6% Step Time Lambda 200 200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.53615e+03 2.34706e+03 1.73791e+01 5.32358e+01 -9.98869e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.77406e+02 -9.33105e+04 -1.80950e+01 1.33773e-06 Step Time Lambda 201 201.00000 0.00000 Step Time Lambda 202 202.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.50712e+03 2.36078e+03 2.59720e+01 5.26805e+01 -9.99237e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.82376e+02 -9.33596e+04 -1.80823e+01 1.48795e-06 Step Time Lambda 203 203.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.48840e+03 2.35430e+03 2.66175e+01 5.28508e+01 -9.99575e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.85669e+02 -9.34211e+04 -1.80735e+01 1.39309e-06 Step Time Lambda 204 204.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.46233e+03 2.38036e+03 4.47156e+01 5.22696e+01 -9.99840e+04 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.90325e+02 -9.34347e+04 -1.80618e+01 1.48253e-06 Step Time Lambda 205 205.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.44442e+03 2.36664e+03 4.08184e+01 5.25439e+01 -1.00021e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.93488e+02 -9.35101e+04 -1.80531e+01 1.39755e-06 Step Time Lambda 206 206.00000 0.00000 Step Time Lambda 207 207.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.42889e+03 2.35014e+03 1.25343e+01 5.21863e+01 -1.00054e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -3.95801e+02 -9.36056e+04 -1.80468e+01 1.32236e-06 Step Time Lambda 208 208.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.38700e+03 2.37500e+03 5.21739e+01 5.18197e+01 -1.00106e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.03752e+02 -9.36434e+04 -1.80273e+01 1.62502e-06 Step Time Lambda 209 209.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.37033e+03 2.35763e+03 1.68794e+01 5.15899e+01 -1.00144e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.06208e+02 -9.37535e+04 -1.80195e+01 1.30689e-06 Step Time Lambda 210 210.00000 0.00000 Step Time Lambda 211 211.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.35093e+03 2.35502e+03 2.14037e+01 5.15053e+01 -1.00175e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.09760e+02 -9.38062e+04 -1.80089e+01 1.46427e-06 Step Time Lambda 212 212.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.32866e+03 2.36591e+03 2.41579e+01 5.11345e+01 -1.00206e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.13762e+02 -9.38498e+04 -1.79969e+01 1.40080e-06 Step Time Lambda 213 213.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.30953e+03 2.36704e+03 3.62206e+01 5.11826e+01 -1.00236e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.17491e+02 -9.38898e+04 -1.79855e+01 1.41175e-06 Step Time Lambda 214 214.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.28950e+03 2.37929e+03 3.64563e+01 5.07451e+01 -1.00263e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.21083e+02 -9.39278e+04 -1.79118e+01 1.44690e-06 Step Time Lambda 215 215.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.27144e+03 2.38831e+03 6.31356e+01 5.09270e+01 -1.00286e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.24899e+02 -9.39374e+04 -1.78994e+01 1.39724e-06 Step Time Lambda 216 216.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.25289e+03 2.40518e+03 6.06479e+01 5.04037e+01 -1.00310e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.28275e+02 -9.39691e+04 -1.78880e+01 1.38010e-06 Step Time Lambda 217 217.00000 0.00000 Step Time Lambda 218 218.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.23942e+03 2.35329e+03 1.16923e+01 5.05406e+01 -1.00358e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.30102e+02 -9.41335e+04 -1.78815e+01 1.31109e-06 Step Time Lambda 219 219.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.14745e+03 2.40889e+03 7.05471e+01 4.85786e+01 -1.00460e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.47566e+02 -9.42320e+04 -1.78317e+01 3.58206e-06 Step Time Lambda 220 220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.13651e+03 2.36379e+03 2.24762e+01 4.94740e+01 -1.00523e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.49687e+02 -9.44000e+04 -1.78190e+01 1.36920e-06 Step Time Lambda 221 221.00000 0.00000 Step Time Lambda 222 222.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.11732e+03 2.37265e+03 2.49486e+01 4.90453e+01 -1.00549e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.53366e+02 -9.44389e+04 -1.78006e+01 1.41029e-06 Step Time Lambda 223 223.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.10035e+03 2.37704e+03 4.00297e+01 4.91887e+01 -1.00576e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.57075e+02 -9.44667e+04 -1.77218e+01 1.42729e-06 Step Time Lambda 224 224.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.08270e+03 2.38913e+03 4.07160e+01 4.86991e+01 -1.00601e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.60466e+02 -9.44998e+04 -1.77061e+01 1.44075e-06 Step Time Lambda 225 225.00000 0.00000 Step Time Lambda 226 226.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.07176e+03 2.35816e+03 1.11011e+01 4.88195e+01 -1.00635e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.62282e+02 -9.46070e+04 -1.76976e+01 1.31381e-06 Step Time Lambda 227 227.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.98993e+03 2.40084e+03 5.65645e+01 4.71266e+01 -1.00745e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.78943e+02 -9.47298e+04 -1.76314e+01 3.35388e-06 Step Time Lambda 228 228.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.97948e+03 2.36523e+03 1.81561e+01 4.77911e+01 -1.00791e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.81020e+02 -9.48612e+04 -1.76177e+01 1.35571e-06 Step Time Lambda 229 229.00000 0.00000 Step Time Lambda 230 230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.96188e+03 2.37121e+03 1.92740e+01 4.74241e+01 -1.00817e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.84558e+02 -9.49021e+04 -1.75977e+01 1.43419e-06 Step Time Lambda 231 231.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.94643e+03 2.37314e+03 2.86152e+01 4.75445e+01 -1.00845e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.88131e+02 -9.49371e+04 -1.75782e+01 1.44473e-06 Step Time Lambda 232 232.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.93007e+03 2.38015e+03 2.77139e+01 4.71180e+01 -1.00870e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.91388e+02 -9.49760e+04 -1.75605e+01 1.34498e-06 Step Time Lambda 233 233.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.91560e+03 2.38813e+03 4.83153e+01 4.73090e+01 -1.00892e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.95043e+02 -9.49879e+04 -1.75410e+01 1.38613e-06 Step Time Lambda 234 234.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.89996e+03 2.39526e+03 4.23148e+01 4.68346e+01 -1.00917e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.98089e+02 -9.50312e+04 -1.75245e+01 1.39041e-06 Step Time Lambda 235 235.00000 0.00000 Step Time Lambda 236 236.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.88964e+03 2.36355e+03 1.17772e+01 4.69672e+01 -1.00951e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -4.99927e+02 -9.51394e+04 -1.75146e+01 1.28028e-06 Step Time Lambda 237 237.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.83442e+03 2.41619e+03 7.26899e+01 4.56666e+01 -1.01016e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.12318e+02 -9.51592e+04 -1.74533e+01 2.29204e-06 Step Time Lambda 238 238.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.82439e+03 2.36938e+03 1.81299e+01 4.62907e+01 -1.01068e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.14242e+02 -9.53241e+04 -1.74404e+01 1.24862e-06 Step Time Lambda 239 239.00000 0.00000 Step Time Lambda 240 240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.80747e+03 2.37745e+03 2.29211e+01 4.58795e+01 -1.01094e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.17873e+02 -9.53578e+04 -1.74186e+01 1.38419e-06 Step Time Lambda 241 241.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.79480e+03 2.37697e+03 2.88743e+01 4.60725e+01 -1.01119e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.21070e+02 -9.53931e+04 -1.73994e+01 1.39640e-06 Step Time Lambda 242 242.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.77924e+03 2.38867e+03 3.44142e+01 4.56228e+01 -1.01141e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.24415e+02 -9.54176e+04 -1.73793e+01 1.43174e-06 Step Time Lambda 243 243.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.76753e+03 2.39179e+03 4.86349e+01 4.59041e+01 -1.01163e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.27655e+02 -9.54364e+04 -1.73600e+01 1.40082e-06 Step Time Lambda 244 244.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.75297e+03 2.40634e+03 5.26900e+01 4.54069e+01 -1.01183e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.30759e+02 -9.54562e+04 -1.73412e+01 1.37175e-06 Step Time Lambda 245 245.00000 0.00000 Step Time Lambda 246 246.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.74335e+03 2.36623e+03 1.08329e+01 4.55821e+01 -1.01221e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.32407e+02 -9.55872e+04 -1.73311e+01 1.26795e-06 Step Time Lambda 247 247.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.68000e+03 2.41280e+03 6.71750e+01 4.40803e+01 -1.01305e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.47263e+02 -9.56484e+04 -1.72483e+01 3.07043e-06 Step Time Lambda 248 248.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67199e+03 2.37196e+03 1.85937e+01 4.48691e+01 -1.01354e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.49137e+02 -9.57959e+04 -1.72331e+01 1.30678e-06 Step Time Lambda 249 249.00000 0.00000 Step Time Lambda 250 250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65651e+03 2.38217e+03 2.57538e+01 4.45117e+01 -1.01378e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.52696e+02 -9.58216e+04 -1.72072e+01 1.48283e-06 Step Time Lambda 251 251.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64600e+03 2.37957e+03 2.89764e+01 4.47549e+01 -1.01401e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.55627e+02 -9.58571e+04 -1.71861e+01 1.42810e-06 Step Time Lambda 252 252.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63152e+03 2.39625e+03 4.17139e+01 4.43130e+01 -1.01420e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.59006e+02 -9.58653e+04 -1.71622e+01 1.43511e-06 Step Time Lambda 253 253.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62209e+03 2.39565e+03 5.07270e+01 4.46725e+01 -1.01440e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.61945e+02 -9.58892e+04 -1.71412e+01 1.38767e-06 Step Time Lambda 254 254.00000 0.00000 Step Time Lambda 255 255.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61179e+03 2.36823e+03 9.83561e+00 4.44051e+01 -1.01474e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.63477e+02 -9.60027e+04 -1.71302e+01 1.22850e-06 Step Time Lambda 256 256.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55597e+03 2.38697e+03 3.70662e+01 4.33466e+01 -1.01571e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.77984e+02 -9.61257e+04 -1.70105e+01 3.07702e-06 Step Time Lambda 257 257.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54555e+03 2.37326e+03 1.38858e+01 4.36203e+01 -1.01603e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.79856e+02 -9.62068e+04 -1.69936e+01 1.28714e-06 Step Time Lambda 258 258.00000 0.00000 Step Time Lambda 259 259.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53282e+03 2.37699e+03 2.38311e+01 4.36184e+01 -1.01628e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.83530e+02 -9.62339e+04 -1.69635e+01 1.42090e-06 Step Time Lambda 260 260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52156e+03 2.37747e+03 1.83257e+01 4.35052e+01 -1.01650e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.86068e+02 -9.62755e+04 -1.69427e+01 1.35696e-06 Step Time Lambda 261 261.00000 0.00000 Step Time Lambda 262 262.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51389e+03 2.36870e+03 1.18570e+01 4.35444e+01 -1.01670e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.88088e+02 -9.63199e+04 -1.69262e+01 1.37630e-06 Step Time Lambda 263 263.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49278e+03 2.38381e+03 2.66068e+01 4.31446e+01 -1.01707e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.93589e+02 -9.63538e+04 -1.68825e+01 1.48765e-06 Step Time Lambda 264 264.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48508e+03 2.37171e+03 1.66087e+01 4.33592e+01 -1.01729e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.95759e+02 -9.64081e+04 -1.68644e+01 1.33222e-06 Step Time Lambda 265 265.00000 0.00000 Step Time Lambda 266 266.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47589e+03 2.36988e+03 1.12288e+01 4.31836e+01 -1.01748e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -5.97887e+02 -9.64459e+04 -1.68469e+01 1.31755e-06 Step Time Lambda 267 267.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45998e+03 2.37517e+03 2.24345e+01 4.31295e+01 -1.01781e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.02568e+02 -9.64826e+04 -1.68088e+01 1.48410e-06 Step Time Lambda 268 268.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45050e+03 2.37137e+03 1.28348e+01 4.29739e+01 -1.01802e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.04658e+02 -9.65285e+04 -1.67910e+01 1.31512e-06 Step Time Lambda 269 269.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43556e+03 2.38485e+03 3.65401e+01 4.29749e+01 -1.01829e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.09515e+02 -9.65382e+04 -1.67506e+01 1.43740e-06 Step Time Lambda 270 270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42556e+03 2.37299e+03 1.44704e+01 4.28073e+01 -1.01855e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.11432e+02 -9.66104e+04 -1.67338e+01 1.31229e-06 Step Time Lambda 271 271.00000 0.00000 Step Time Lambda 272 272.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41641e+03 2.37076e+03 1.60864e+01 4.28202e+01 -1.01876e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.14175e+02 -9.66439e+04 -1.67103e+01 1.37798e-06 Step Time Lambda 273 273.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40457e+03 2.37675e+03 1.92238e+01 4.25966e+01 -1.01898e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.17211e+02 -9.66723e+04 -1.66650e+01 1.33195e-06 Step Time Lambda 274 274.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39572e+03 2.37820e+03 2.71363e+01 4.27177e+01 -1.01918e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.20199e+02 -9.66945e+04 -1.66392e+01 1.37431e-06 Step Time Lambda 275 275.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38491e+03 2.38122e+03 2.44885e+01 4.24596e+01 -1.01940e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.22753e+02 -9.67293e+04 -1.66168e+01 1.36340e-06 Step Time Lambda 276 276.00000 0.00000 Step Time Lambda 277 277.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37874e+03 2.36736e+03 1.10033e+01 4.25653e+01 -1.01960e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.24449e+02 -9.67844e+04 -1.66017e+01 1.36579e-06 Step Time Lambda 278 278.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35462e+03 2.38830e+03 3.50904e+01 4.20126e+01 -1.02002e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.31288e+02 -9.68135e+04 -1.65426e+01 1.55333e-06 Step Time Lambda 279 279.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34844e+03 2.36979e+03 1.53987e+01 4.23404e+01 -1.02027e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.33140e+02 -9.68839e+04 -1.65251e+01 1.32133e-06 Step Time Lambda 280 280.00000 0.00000 Step Time Lambda 281 281.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33881e+03 2.37066e+03 1.37742e+01 4.21217e+01 -1.02047e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.35588e+02 -9.69169e+04 -1.65025e+01 1.38518e-06 Step Time Lambda 282 282.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32905e+03 2.37338e+03 2.15560e+01 4.21991e+01 -1.02069e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.38890e+02 -9.69417e+04 -1.64722e+01 1.41321e-06 Step Time Lambda 283 283.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31957e+03 2.37305e+03 1.66446e+01 4.19752e+01 -1.02090e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.41184e+02 -9.69795e+04 -1.64507e+01 1.35607e-06 Step Time Lambda 284 284.00000 0.00000 Step Time Lambda 285 285.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31361e+03 2.36642e+03 1.09793e+01 4.20518e+01 -1.02106e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.43021e+02 -9.70164e+04 -1.64334e+01 1.33575e-06 Step Time Lambda 286 286.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29668e+03 2.37646e+03 2.15634e+01 4.16850e+01 -1.02141e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.47892e+02 -9.70521e+04 -1.63881e+01 1.45868e-06 Step Time Lambda 287 287.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29060e+03 2.36804e+03 1.42251e+01 4.18756e+01 -1.02159e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.49899e+02 -9.70946e+04 -1.63686e+01 1.34364e-06 Step Time Lambda 288 288.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27725e+03 2.38296e+03 2.99846e+01 4.15378e+01 -1.02183e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.53778e+02 -9.71048e+04 -1.63317e+01 1.41497e-06 Step Time Lambda 289 289.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27117e+03 2.37361e+03 2.27825e+01 4.17946e+01 -1.02203e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.55974e+02 -9.71497e+04 -1.63102e+01 1.34214e-06 Step Time Lambda 290 290.00000 0.00000 Step Time Lambda 291 291.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26398e+03 2.36631e+03 1.03075e+01 4.16197e+01 -1.02222e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.57581e+02 -9.71973e+04 -1.62945e+01 1.24495e-06 Step Time Lambda 292 292.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24606e+03 2.37623e+03 2.83968e+01 4.14360e+01 -1.02262e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.63718e+02 -9.72336e+04 -1.62359e+01 1.49533e-06 Step Time Lambda 293 293.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23813e+03 2.36763e+03 1.21861e+01 4.13531e+01 -1.02283e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.65417e+02 -9.72895e+04 -1.62184e+01 1.32157e-06 Step Time Lambda 294 294.00000 0.00000 Step Time Lambda 295 295.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23005e+03 2.36699e+03 1.44456e+01 4.13522e+01 -1.02303e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.68182e+02 -9.73188e+04 -1.61909e+01 1.38934e-06 Step Time Lambda 296 296.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22101e+03 2.36970e+03 1.50327e+01 4.11920e+01 -1.02324e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.70718e+02 -9.73474e+04 -1.61654e+01 1.39249e-06 Step Time Lambda 297 297.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21310e+03 2.37271e+03 2.34239e+01 4.12529e+01 -1.02343e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.73756e+02 -9.73662e+04 -1.61180e+01 1.37140e-06 Step Time Lambda 298 298.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20459e+03 2.37175e+03 1.77524e+01 4.10684e+01 -1.02363e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.75899e+02 -9.74040e+04 -1.60965e+01 1.32932e-06 Step Time Lambda 299 299.00000 0.00000 Step Time Lambda 300 300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19927e+03 2.36449e+03 1.13546e+01 4.11333e+01 -1.02380e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.77683e+02 -9.74412e+04 -1.60787e+01 1.26635e-06 Step Time Lambda 301 301.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18519e+03 2.37599e+03 2.40187e+01 4.07964e+01 -1.02409e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.82067e+02 -9.74654e+04 -1.60028e+01 1.44669e-06 Step Time Lambda 302 302.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17982e+03 2.36739e+03 1.65003e+01 4.09901e+01 -1.02428e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.84058e+02 -9.75071e+04 -1.59829e+01 1.33850e-06 Step Time Lambda 303 303.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16922e+03 2.38162e+03 3.15918e+01 4.06831e+01 -1.02447e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.87322e+02 -9.75112e+04 -1.59511e+01 1.37704e-06 Step Time Lambda 304 304.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16403e+03 2.37676e+03 3.04327e+01 4.09416e+01 -1.02464e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.89606e+02 -9.75418e+04 -1.59284e+01 1.36290e-06 Step Time Lambda 305 305.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15489e+03 2.38927e+03 4.13853e+01 4.06098e+01 -1.02481e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.92203e+02 -9.75467e+04 -1.59027e+01 1.40122e-06 Step Time Lambda 306 306.00000 0.00000 Step Time Lambda 307 307.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14983e+03 2.36271e+03 9.71538e+00 4.07684e+01 -1.02506e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -6.93518e+02 -9.76362e+04 -1.58897e+01 1.26734e-06 Step Time Lambda 308 308.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11790e+03 2.39473e+03 5.31901e+01 3.98354e+01 -1.02568e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.04150e+02 -9.76665e+04 -1.57882e+01 2.36081e-06 Step Time Lambda 309 309.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11358e+03 2.36456e+03 1.43796e+01 4.03864e+01 -1.02600e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.05623e+02 -9.77722e+04 -1.57717e+01 1.27030e-06 Step Time Lambda 310 310.00000 0.00000 Step Time Lambda 311 311.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10463e+03 2.37035e+03 1.97935e+01 4.01630e+01 -1.02619e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.08382e+02 -9.77926e+04 -1.57429e+01 1.37919e-06 Step Time Lambda 312 312.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09919e+03 2.37001e+03 2.28964e+01 4.03442e+01 -1.02635e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.10814e+02 -9.78138e+04 -1.57176e+01 1.34089e-06 Step Time Lambda 313 313.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09094e+03 2.37473e+03 2.55276e+01 4.00759e+01 -1.02654e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.13171e+02 -9.78360e+04 -1.56933e+01 1.39249e-06 Step Time Lambda 314 314.00000 0.00000 Step Time Lambda 315 315.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08671e+03 2.36134e+03 9.98508e+00 4.01949e+01 -1.02671e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.14577e+02 -9.78877e+04 -1.56789e+01 1.27017e-06 Step Time Lambda 316 316.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06741e+03 2.37961e+03 3.37075e+01 3.96500e+01 -1.02715e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.21269e+02 -9.79157e+04 -1.56121e+01 1.54226e-06 Step Time Lambda 317 317.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06318e+03 2.36297e+03 1.36466e+01 3.99592e+01 -1.02735e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.22847e+02 -9.79784e+04 -1.55956e+01 1.30724e-06 Step Time Lambda 318 318.00000 0.00000 Step Time Lambda 319 319.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05602e+03 2.36405e+03 1.34674e+01 3.97846e+01 -1.02753e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.25042e+02 -9.80051e+04 -1.55729e+01 1.35576e-06 Step Time Lambda 320 320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04948e+03 2.36610e+03 1.91240e+01 3.98515e+01 -1.02772e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.27853e+02 -9.80253e+04 -1.55444e+01 1.40007e-06 Step Time Lambda 321 321.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04248e+03 2.36563e+03 1.56915e+01 3.96724e+01 -1.02790e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.29849e+02 -9.80566e+04 -1.55240e+01 1.32562e-06 Step Time Lambda 322 322.00000 0.00000 Step Time Lambda 323 323.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03827e+03 2.36016e+03 1.02417e+01 3.97341e+01 -1.02804e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.31445e+02 -9.80874e+04 -1.55079e+01 1.27164e-06 Step Time Lambda 324 324.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02583e+03 2.36855e+03 2.02473e+01 3.94202e+01 -1.02836e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.35779e+02 -9.81174e+04 -1.54646e+01 1.43356e-06 Step Time Lambda 325 325.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02138e+03 2.36230e+03 1.43306e+01 3.95858e+01 -1.02851e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.37633e+02 -9.81514e+04 -1.54457e+01 1.27582e-06 Step Time Lambda 326 326.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01277e+03 2.37133e+03 2.41928e+01 3.93462e+01 -1.02871e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.40537e+02 -9.81640e+04 -1.54164e+01 1.37107e-06 Step Time Lambda 327 327.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00826e+03 2.37019e+03 2.63401e+01 3.95358e+01 -1.02886e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.42790e+02 -9.81843e+04 -1.53939e+01 1.38664e-06 Step Time Lambda 328 328.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00077e+03 2.37445e+03 2.83664e+01 3.92927e+01 -1.02904e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.44992e+02 -9.82063e+04 -1.53717e+01 1.34845e-06 Step Time Lambda 329 329.00000 0.00000 Step Time Lambda 330 330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99666e+03 2.35938e+03 1.05012e+01 3.94070e+01 -1.02922e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.46387e+02 -9.82625e+04 -1.53577e+01 1.20680e-06 Step Time Lambda 331 331.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98113e+03 2.38272e+03 4.13717e+01 3.89252e+01 -1.02955e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.52191e+02 -9.82631e+04 -1.53008e+01 1.53015e-06 Step Time Lambda 332 332.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97702e+03 2.36190e+03 1.51210e+01 3.92365e+01 -1.02978e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.53709e+02 -9.83381e+04 -1.52851e+01 1.27107e-06 Step Time Lambda 333 333.00000 0.00000 Step Time Lambda 334 334.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97053e+03 2.36219e+03 1.41295e+01 3.90620e+01 -1.02995e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.55725e+02 -9.83647e+04 -1.52647e+01 1.33465e-06 Step Time Lambda 335 335.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96454e+03 2.36578e+03 2.17891e+01 3.91329e+01 -1.03012e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.58522e+02 -9.83790e+04 -1.52368e+01 1.40940e-06 Step Time Lambda 336 336.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95798e+03 2.36399e+03 1.66548e+01 3.89631e+01 -1.03030e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.60383e+02 -9.84131e+04 -1.51979e+01 1.26250e-06 Step Time Lambda 337 337.00000 0.00000 Step Time Lambda 338 338.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95394e+03 2.35822e+03 1.06812e+01 3.90254e+01 -1.03044e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.61975e+02 -9.84443e+04 -1.51820e+01 1.31136e-06 Step Time Lambda 339 339.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94331e+03 2.36751e+03 2.21293e+01 3.87468e+01 -1.03071e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.65817e+02 -9.84649e+04 -1.51441e+01 1.42717e-06 Step Time Lambda 340 340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93911e+03 2.36149e+03 1.63154e+01 3.89149e+01 -1.03086e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.67671e+02 -9.84976e+04 -1.51254e+01 1.32999e-06 Step Time Lambda 341 341.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93149e+03 2.37033e+03 2.62373e+01 3.86929e+01 -1.03103e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.70279e+02 -9.85069e+04 -1.50993e+01 1.30610e-06 Step Time Lambda 342 342.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92745e+03 2.37249e+03 3.27211e+01 3.88937e+01 -1.03115e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.72564e+02 -9.85162e+04 -1.50764e+01 1.34460e-06 Step Time Lambda 343 343.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92034e+03 2.37268e+03 2.93858e+01 3.86671e+01 -1.03135e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.74533e+02 -9.85483e+04 -1.50566e+01 1.34239e-06 Step Time Lambda 344 344.00000 0.00000 Step Time Lambda 345 345.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91619e+03 2.35799e+03 1.19356e+01 3.87750e+01 -1.03152e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.75990e+02 -9.86034e+04 -1.50421e+01 1.24385e-06 Step Time Lambda 346 346.00000 0.00000 Step Time Lambda 347 347.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90952e+03 2.35953e+03 1.33807e+01 3.85941e+01 -1.03170e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.78220e+02 -9.86274e+04 -1.50198e+01 1.39262e-06 Step Time Lambda 348 348.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90423e+03 2.35938e+03 1.50905e+01 3.86482e+01 -1.03186e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.80536e+02 -9.86491e+04 -1.49967e+01 1.37670e-06 Step Time Lambda 349 349.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89780e+03 2.36096e+03 1.56526e+01 3.84931e+01 -1.03203e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.82607e+02 -9.86728e+04 -1.49759e+01 1.32736e-06 Step Time Lambda 350 350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89248e+03 2.36521e+03 2.43254e+01 3.85784e+01 -1.03217e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.85244e+02 -9.86820e+04 -1.49496e+01 1.35119e-06 Step Time Lambda 351 351.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88606e+03 2.36282e+03 1.84868e+01 3.84226e+01 -1.03236e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.87044e+02 -9.87172e+04 -1.49314e+01 1.32676e-06 Step Time Lambda 352 352.00000 0.00000 Step Time Lambda 353 353.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88215e+03 2.35595e+03 1.10532e+01 3.84897e+01 -1.03250e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.88585e+02 -9.87504e+04 -1.49159e+01 1.26804e-06 Step Time Lambda 354 354.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87218e+03 2.36718e+03 2.54879e+01 3.82255e+01 -1.03273e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.92283e+02 -9.87625e+04 -1.48791e+01 1.39653e-06 Step Time Lambda 355 355.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86824e+03 2.36013e+03 1.80729e+01 3.84121e+01 -1.03288e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.94072e+02 -9.87970e+04 -1.48608e+01 1.26274e-06 Step Time Lambda 356 356.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86109e+03 2.37046e+03 3.04327e+01 3.81948e+01 -1.03303e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.96574e+02 -9.87998e+04 -1.48355e+01 1.36764e-06 Step Time Lambda 357 357.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85763e+03 2.37405e+03 3.85764e+01 3.84237e+01 -1.03313e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -7.98785e+02 -9.88028e+04 -1.48131e+01 1.34599e-06 Step Time Lambda 358 358.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85069e+03 2.37278e+03 3.35245e+01 3.81989e+01 -1.03333e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.00659e+02 -9.88385e+04 -1.47852e+01 1.26946e-06 Step Time Lambda 359 359.00000 0.00000 Step Time Lambda 360 360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84654e+03 2.35592e+03 1.29502e+01 3.83134e+01 -1.03351e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.02093e+02 -9.88993e+04 -1.47706e+01 1.20886e-06 Step Time Lambda 361 361.00000 0.00000 Step Time Lambda 362 362.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84040e+03 2.35699e+03 1.40351e+01 3.81379e+01 -1.03368e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.04147e+02 -9.89221e+04 -1.47495e+01 1.35068e-06 Step Time Lambda 363 363.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83540e+03 2.35778e+03 1.69231e+01 3.81992e+01 -1.03382e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.06479e+02 -9.89404e+04 -1.47257e+01 1.35860e-06 Step Time Lambda 364 364.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82937e+03 2.35865e+03 1.67062e+01 3.80502e+01 -1.03399e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.08412e+02 -9.89643e+04 -1.47057e+01 1.30856e-06 Step Time Lambda 365 365.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82462e+03 2.36550e+03 2.88210e+01 3.81491e+01 -1.03410e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.11062e+02 -9.89644e+04 -1.46787e+01 1.35619e-06 Step Time Lambda 366 366.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81838e+03 2.36057e+03 1.96301e+01 3.79992e+01 -1.03430e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.12740e+02 -9.90062e+04 -1.46612e+01 1.23631e-06 Step Time Lambda 367 367.00000 0.00000 Step Time Lambda 368 368.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81460e+03 2.35363e+03 1.19907e+01 3.80674e+01 -1.03443e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.14303e+02 -9.90392e+04 -1.46451e+01 1.22929e-06 Step Time Lambda 369 369.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80617e+03 2.36575e+03 2.78225e+01 3.78318e+01 -1.03463e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.17570e+02 -9.90430e+04 -1.45937e+01 1.39582e-06 Step Time Lambda 370 370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80256e+03 2.35955e+03 2.12083e+01 3.80231e+01 -1.03476e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.19370e+02 -9.90745e+04 -1.45748e+01 1.30635e-06 Step Time Lambda 371 371.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79612e+03 2.36964e+03 3.35817e+01 3.78133e+01 -1.03491e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.21670e+02 -9.90753e+04 -1.45508e+01 1.36924e-06 Step Time Lambda 372 372.00000 0.00000 Step Time Lambda 373 373.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79261e+03 2.35098e+03 9.18542e+00 3.79398e+01 -1.03508e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.22785e+02 -9.91402e+04 -1.45391e+01 1.18653e-06 Step Time Lambda 374 374.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77095e+03 2.37463e+03 4.34884e+01 3.73119e+01 -1.03560e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.31527e+02 -9.91653e+04 -1.44501e+01 1.80543e-06 Step Time Lambda 375 375.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76777e+03 2.35245e+03 1.31277e+01 3.77315e+01 -1.03581e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.32816e+02 -9.92429e+04 -1.44354e+01 1.22841e-06 Step Time Lambda 376 376.00000 0.00000 Step Time Lambda 377 377.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76214e+03 2.35418e+03 1.48578e+01 3.76249e+01 -1.03596e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.34830e+02 -9.92624e+04 -1.44133e+01 1.31988e-06 Step Time Lambda 378 378.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75775e+03 2.35652e+03 1.95845e+01 3.77328e+01 -1.03609e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.37177e+02 -9.92746e+04 -1.43881e+01 1.34560e-06 Step Time Lambda 379 379.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.75226e+03 2.35583e+03 1.74363e+01 3.75976e+01 -1.03625e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.38935e+02 -9.93012e+04 -1.43690e+01 1.27929e-06 Step Time Lambda 380 380.00000 0.00000 Step Time Lambda 381 381.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.74910e+03 2.34973e+03 9.95259e+00 3.76724e+01 -1.03637e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.40296e+02 -9.93306e+04 -1.43543e+01 1.23838e-06 Step Time Lambda 382 382.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73951e+03 2.35930e+03 2.31863e+01 3.74223e+01 -1.03662e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.44234e+02 -9.93472e+04 -1.43126e+01 1.42122e-06 Step Time Lambda 383 383.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.73627e+03 2.35228e+03 1.43672e+01 3.76034e+01 -1.03675e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.45818e+02 -9.93803e+04 -1.42954e+01 1.24238e-06 Step Time Lambda 384 384.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72981e+03 2.36251e+03 2.79556e+01 3.74159e+01 -1.03690e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.48403e+02 -9.93811e+04 -1.42679e+01 1.37428e-06 Step Time Lambda 385 385.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72681e+03 2.36206e+03 2.85225e+01 3.76234e+01 -1.03700e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.50354e+02 -9.93956e+04 -1.42471e+01 1.29389e-06 Step Time Lambda 386 386.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.72104e+03 2.36541e+03 3.20231e+01 3.74283e+01 -1.03717e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.52257e+02 -9.94129e+04 -1.42268e+01 1.32591e-06 Step Time Lambda 387 387.00000 0.00000 Step Time Lambda 388 388.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71765e+03 2.34930e+03 1.06112e+01 3.75450e+01 -1.03732e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.53498e+02 -9.94708e+04 -1.42136e+01 1.20383e-06 Step Time Lambda 389 389.00000 0.00000 Step Time Lambda 390 390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.71142e+03 2.35231e+03 1.50871e+01 3.73632e+01 -1.03750e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.55945e+02 -9.94900e+04 -1.41878e+01 1.34523e-06 Step Time Lambda 391 391.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70789e+03 2.35055e+03 1.31993e+01 3.74592e+01 -1.03762e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.57765e+02 -9.95108e+04 -1.41685e+01 1.27255e-06 Step Time Lambda 392 392.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.70234e+03 2.35377e+03 1.72789e+01 3.73115e+01 -1.03778e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.59884e+02 -9.95269e+04 -1.41462e+01 1.29935e-06 Step Time Lambda 393 393.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69874e+03 2.35591e+03 2.11533e+01 3.74252e+01 -1.03789e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.62044e+02 -9.95373e+04 -1.41234e+01 1.34207e-06 Step Time Lambda 394 394.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69345e+03 2.35598e+03 2.04754e+01 3.72785e+01 -1.03805e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.63813e+02 -9.95613e+04 -1.41047e+01 1.26088e-06 Step Time Lambda 395 395.00000 0.00000 Step Time Lambda 396 396.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.69053e+03 2.34796e+03 9.97776e+00 3.73601e+01 -1.03816e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.65097e+02 -9.95956e+04 -1.40911e+01 1.21869e-06 Step Time Lambda 397 397.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68108e+03 2.36113e+03 2.85989e+01 3.70768e+01 -1.03841e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.69281e+02 -9.96024e+04 -1.40477e+01 1.44800e-06 Step Time Lambda 398 398.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.67814e+03 2.35092e+03 1.45508e+01 3.72869e+01 -1.03854e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.70743e+02 -9.96440e+04 -1.40321e+01 1.26781e-06 Step Time Lambda 399 399.00000 0.00000 Step Time Lambda 400 400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.67412e+03 2.34817e+03 1.06681e+01 3.71991e+01 -1.03867e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.72120e+02 -9.96692e+04 -1.40176e+01 1.23342e-06 Step Time Lambda 401 401.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.66784e+03 2.35324e+03 1.85301e+01 3.71719e+01 -1.03886e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.75483e+02 -9.96847e+04 -1.39827e+01 1.37023e-06 Step Time Lambda 402 402.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.66339e+03 2.34930e+03 1.25088e+01 3.71077e+01 -1.03901e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.76903e+02 -9.97153e+04 -1.39676e+01 1.21502e-06 Step Time Lambda 403 403.00000 0.00000 Step Time Lambda 404 404.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.66005e+03 2.34761e+03 1.05084e+01 3.71416e+01 -1.03912e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.78578e+02 -9.97349e+04 -1.39502e+01 1.23245e-06 Step Time Lambda 405 405.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.65434e+03 2.35096e+03 1.51381e+01 3.70110e+01 -1.03929e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.80990e+02 -9.97523e+04 -1.39252e+01 1.37593e-06 Step Time Lambda 406 406.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.65095e+03 2.35040e+03 1.46068e+01 3.70934e+01 -1.03940e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.82897e+02 -9.97695e+04 -1.39054e+01 1.25837e-06 Step Time Lambda 407 407.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.64599e+03 2.35294e+03 1.80299e+01 3.69665e+01 -1.03954e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.84836e+02 -9.97853e+04 -1.38853e+01 1.32662e-06 Step Time Lambda 408 408.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.64283e+03 2.35796e+03 2.52425e+01 3.70753e+01 -1.03963e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.87076e+02 -9.97869e+04 -1.38624e+01 1.34232e-06 Step Time Lambda 409 409.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.63777e+03 2.35526e+03 2.12465e+01 3.69361e+01 -1.03980e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.88700e+02 -9.98176e+04 -1.38199e+01 1.28154e-06 Step Time Lambda 410 410.00000 0.00000 Step Time Lambda 411 411.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.63493e+03 2.34758e+03 1.08264e+01 3.70110e+01 -1.03991e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.90042e+02 -9.98510e+04 -1.37746e+01 1.24926e-06 Step Time Lambda 412 412.00000 0.00000 Step Time Lambda 413 413.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.63071e+03 2.34770e+03 1.12590e+01 3.69032e+01 -1.04005e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.91750e+02 -9.98698e+04 -1.37573e+01 1.26060e-06 Step Time Lambda 414 414.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.62643e+03 2.34887e+03 1.29846e+01 3.69127e+01 -1.04018e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.94081e+02 -9.98873e+04 -1.37338e+01 1.36940e-06 Step Time Lambda 415 415.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.62214e+03 2.34877e+03 1.28950e+01 3.68209e+01 -1.04032e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.95746e+02 -9.99070e+04 -1.37169e+01 1.27855e-06 Step Time Lambda 416 416.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.61807e+03 2.35303e+03 1.88229e+01 3.68605e+01 -1.04044e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.98265e+02 -9.99154e+04 -1.36917e+01 1.35727e-06 Step Time Lambda 417 417.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.61360e+03 2.35041e+03 1.52453e+01 3.67590e+01 -1.04059e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -8.99797e+02 -9.99428e+04 -1.36763e+01 1.26942e-06 Step Time Lambda 418 418.00000 0.00000 Step Time Lambda 419 419.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.61089e+03 2.34669e+03 1.00573e+01 3.68093e+01 -1.04069e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.01194e+02 -9.99654e+04 -1.36623e+01 1.26722e-06 Step Time Lambda 420 420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.60432e+03 2.35317e+03 1.95271e+01 3.66153e+01 -1.04088e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.04211e+02 -9.99786e+04 -1.36324e+01 1.36536e-06 Step Time Lambda 421 421.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.60161e+03 2.34953e+03 1.39962e+01 3.67423e+01 -1.04098e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.05813e+02 -1.00002e+05 -1.36163e+01 1.25332e-06 Step Time Lambda 422 422.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.59650e+03 2.35644e+03 2.41713e+01 3.65725e+01 -1.04112e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.08053e+02 -1.00006e+05 -1.35941e+01 1.32196e-06 Step Time Lambda 423 423.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.59409e+03 2.35807e+03 2.55634e+01 3.67319e+01 -1.04119e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.09956e+02 -1.00015e+05 -1.35754e+01 1.30570e-06 Step Time Lambda 424 424.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.58921e+03 2.36005e+03 2.91112e+01 3.65500e+01 -1.04135e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.11724e+02 -1.00032e+05 -1.35579e+01 1.27980e-06 Step Time Lambda 425 425.00000 0.00000 Step Time Lambda 426 426.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.58644e+03 2.34675e+03 1.01283e+01 3.66503e+01 -1.04148e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.12892e+02 -1.00081e+05 -1.35465e+01 1.23288e-06 Step Time Lambda 427 427.00000 0.00000 Step Time Lambda 428 428.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.58130e+03 2.34917e+03 1.43872e+01 3.64744e+01 -1.04164e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.15173e+02 -1.00098e+05 -1.35242e+01 1.36331e-06 Step Time Lambda 429 429.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.57842e+03 2.34804e+03 1.21871e+01 3.65507e+01 -1.04174e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.16889e+02 -1.00115e+05 -1.35075e+01 1.28750e-06 Step Time Lambda 430 430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.57374e+03 2.35086e+03 1.67536e+01 3.64024e+01 -1.04188e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.18909e+02 -1.00129e+05 -1.34878e+01 1.32778e-06 Step Time Lambda 431 431.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.57088e+03 2.35292e+03 1.87718e+01 3.64979e+01 -1.04197e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.20915e+02 -1.00139e+05 -1.34547e+01 1.28715e-06 Step Time Lambda 432 432.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.56639e+03 2.35310e+03 1.98825e+01 3.63490e+01 -1.04211e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.22604e+02 -1.00158e+05 -1.34384e+01 1.30307e-06 Step Time Lambda 433 433.00000 0.00000 Step Time Lambda 434 434.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.56401e+03 2.34607e+03 9.54786e+00 3.64226e+01 -1.04221e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.23789e+02 -1.00189e+05 -1.34271e+01 1.15482e-06 Step Time Lambda 435 435.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.55577e+03 2.35775e+03 2.71366e+01 3.61191e+01 -1.04244e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.27916e+02 -1.00196e+05 -1.33639e+01 1.46264e-06 Step Time Lambda 436 436.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.55338e+03 2.34848e+03 1.27607e+01 3.63125e+01 -1.04256e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.29252e+02 -1.00234e+05 -1.33510e+01 1.24501e-06 Step Time Lambda 437 437.00000 0.00000 Step Time Lambda 438 438.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.54984e+03 2.34676e+03 1.11297e+01 3.62188e+01 -1.04267e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.30645e+02 -1.00254e+05 -1.33377e+01 1.22675e-06 Step Time Lambda 439 439.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.54535e+03 2.35091e+03 1.62816e+01 3.62041e+01 -1.04281e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.33454e+02 -1.00266e+05 -1.33112e+01 1.37300e-06 Step Time Lambda 440 440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.54149e+03 2.34796e+03 1.29508e+01 3.61193e+01 -1.04295e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.34853e+02 -1.00291e+05 -1.32979e+01 1.22016e-06 Step Time Lambda 441 441.00000 0.00000 Step Time Lambda 442 442.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.53893e+03 2.34610e+03 9.80113e+00 3.61517e+01 -1.04303e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.36306e+02 -1.00309e+05 -1.32843e+01 1.25741e-06 Step Time Lambda 443 443.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.53362e+03 2.34962e+03 1.55883e+01 3.59904e+01 -1.04320e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.38851e+02 -1.00324e+05 -1.32605e+01 1.33005e-06 Step Time Lambda 444 444.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.53101e+03 2.34833e+03 1.27268e+01 3.60740e+01 -1.04329e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.40511e+02 -1.00341e+05 -1.32450e+01 1.22954e-06 Step Time Lambda 445 445.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.52657e+03 2.35178e+03 1.87313e+01 3.59272e+01 -1.04343e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.42510e+02 -1.00352e+05 -1.32263e+01 1.35747e-06 Step Time Lambda 446 446.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.52415e+03 2.35446e+03 2.08205e+01 3.60350e+01 -1.04350e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.44451e+02 -1.00359e+05 -1.32084e+01 1.24785e-06 Step Time Lambda 447 447.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.51979e+03 2.35451e+03 2.25826e+01 3.58771e+01 -1.04364e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.46104e+02 -1.00378e+05 -1.31930e+01 1.30896e-06 Step Time Lambda 448 448.00000 0.00000 Step Time Lambda 449 449.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.51748e+03 2.34606e+03 9.76321e+00 3.59567e+01 -1.04374e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.47265e+02 -1.00412e+05 -1.31823e+01 1.19384e-06 Step Time Lambda 450 450.00000 0.00000 Step Time Lambda 451 451.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.51321e+03 2.34715e+03 1.23310e+01 3.58133e+01 -1.04388e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.49260e+02 -1.00429e+05 -1.31639e+01 1.30121e-06 Step Time Lambda 452 452.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.51032e+03 2.34709e+03 1.13127e+01 3.58517e+01 -1.04398e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.51058e+02 -1.00445e+05 -1.31474e+01 1.25355e-06 Step Time Lambda 453 453.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.50630e+03 2.34824e+03 1.39916e+01 3.57289e+01 -1.04411e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.52869e+02 -1.00460e+05 -1.31308e+01 1.29840e-06 Step Time Lambda 454 454.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.50341e+03 2.35049e+03 1.57693e+01 3.57841e+01 -1.04420e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.54915e+02 -1.00470e+05 -1.31121e+01 1.31904e-06 Step Time Lambda 455 455.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.49945e+03 2.34993e+03 1.65083e+01 3.56571e+01 -1.04433e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.56506e+02 -1.00488e+05 -1.30976e+01 1.26987e-06 Step Time Lambda 456 456.00000 0.00000 Step Time Lambda 457 457.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.49735e+03 2.34542e+03 9.29006e+00 3.57149e+01 -1.04441e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.57673e+02 -1.00511e+05 -1.30869e+01 1.19744e-06 Step Time Lambda 458 458.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.49020e+03 2.35271e+03 2.10977e+01 3.54486e+01 -1.04463e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.61398e+02 -1.00525e+05 -1.30536e+01 1.40513e-06 Step Time Lambda 459 459.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.48806e+03 2.34718e+03 1.15720e+01 3.55997e+01 -1.04472e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.62730e+02 -1.00553e+05 -1.30414e+01 1.20462e-06 Step Time Lambda 460 460.00000 0.00000 Step Time Lambda 461 461.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.48500e+03 2.34559e+03 1.03768e+01 3.55225e+01 -1.04483e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.64018e+02 -1.00570e+05 -1.30297e+01 1.16965e-06 Step Time Lambda 462 462.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.48036e+03 2.34888e+03 1.40395e+01 3.54744e+01 -1.04498e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.66957e+02 -1.00586e+05 -1.30034e+01 1.32305e-06 Step Time Lambda 463 463.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.47700e+03 2.34633e+03 1.17199e+01 3.54096e+01 -1.04509e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.68273e+02 -1.00607e+05 -1.29721e+01 1.24488e-06 Step Time Lambda 464 464.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.47308e+03 2.35369e+03 2.03469e+01 3.54034e+01 -1.04521e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.71201e+02 -1.00609e+05 -1.29462e+01 1.38931e-06 Step Time Lambda 465 465.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.46924e+03 2.34756e+03 1.36701e+01 3.53215e+01 -1.04535e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.72470e+02 -1.00642e+05 -1.29348e+01 1.20447e-06 Step Time Lambda 466 466.00000 0.00000 Step Time Lambda 467 467.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.46680e+03 2.34627e+03 1.07313e+01 3.53500e+01 -1.04543e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.74009e+02 -1.00658e+05 -1.29211e+01 1.24401e-06 Step Time Lambda 468 468.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.46247e+03 2.34962e+03 1.70763e+01 3.52023e+01 -1.04557e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.76159e+02 -1.00669e+05 -1.29021e+01 1.27869e-06 Step Time Lambda 469 469.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.46018e+03 2.34996e+03 1.54744e+01 3.52873e+01 -1.04565e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.77889e+02 -1.00682e+05 -1.28869e+01 1.25481e-06 Step Time Lambda 470 470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.45621e+03 2.35219e+03 2.09580e+01 3.51364e+01 -1.04577e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.79649e+02 -1.00692e+05 -1.28502e+01 1.28685e-06 Step Time Lambda 471 471.00000 0.00000 Step Time Lambda 472 472.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.45425e+03 2.34460e+03 8.98072e+00 3.52135e+01 -1.04586e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.80658e+02 -1.00724e+05 -1.28414e+01 1.21060e-06 Step Time Lambda 473 473.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.44401e+03 2.35675e+03 2.87618e+01 3.47849e+01 -1.04617e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.86354e+02 -1.00739e+05 -1.27927e+01 1.53104e-06 Step Time Lambda 474 474.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.44201e+03 2.34585e+03 1.07149e+01 3.50284e+01 -1.04628e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.87486e+02 -1.00781e+05 -1.27673e+01 1.17068e-06 Step Time Lambda 475 475.00000 0.00000 Step Time Lambda 476 476.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.43852e+03 2.34607e+03 1.25071e+01 3.49299e+01 -1.04639e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.89129e+02 -1.00796e+05 -1.27527e+01 1.22080e-06 Step Time Lambda 477 477.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.43570e+03 2.34804e+03 1.35882e+01 3.49719e+01 -1.04648e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.91164e+02 -1.00807e+05 -1.27349e+01 1.33000e-06 Step Time Lambda 478 478.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.43219e+03 2.34722e+03 1.44209e+01 3.48588e+01 -1.04660e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.92676e+02 -1.00824e+05 -1.27216e+01 1.26017e-06 Step Time Lambda 479 479.00000 0.00000 Step Time Lambda 480 480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.43032e+03 2.34425e+03 9.09219e+00 3.49085e+01 -1.04667e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.93810e+02 -1.00842e+05 -1.27117e+01 1.20774e-06 Step Time Lambda 481 481.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.42395e+03 2.34882e+03 1.74268e+01 3.46678e+01 -1.04687e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.97293e+02 -1.00860e+05 -1.26818e+01 1.39252e-06 Step Time Lambda 482 482.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.42199e+03 2.34543e+03 1.06566e+01 3.47925e+01 -1.04695e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -9.98603e+02 -1.00881e+05 -1.26703e+01 1.20882e-06 Step Time Lambda 483 483.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.41748e+03 2.35126e+03 2.11958e+01 3.46139e+01 -1.04708e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.00102e+03 -1.00885e+05 -1.26496e+01 1.32924e-06 Step Time Lambda 484 484.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.41559e+03 2.34960e+03 1.58777e+01 3.47519e+01 -1.04715e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.00256e+03 -1.00902e+05 -1.26364e+01 1.22462e-06 Step Time Lambda 485 485.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.41173e+03 2.35479e+03 2.65065e+01 3.45679e+01 -1.04727e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.00443e+03 -1.00903e+05 -1.25795e+01 1.28097e-06 Step Time Lambda 486 486.00000 0.00000 Step Time Lambda 487 487.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.40975e+03 2.34357e+03 8.82690e+00 3.46685e+01 -1.04737e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.00534e+03 -1.00945e+05 -1.25720e+01 1.15557e-06 Step Time Lambda 488 488.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.39498e+03 2.35920e+03 3.49152e+01 3.40046e+01 -1.04782e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.01391e+03 -1.00973e+05 -1.25041e+01 1.78866e-06 Step Time Lambda 489 489.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.39314e+03 2.34510e+03 1.10638e+01 3.43762e+01 -1.04794e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.01498e+03 -1.01025e+05 -1.24943e+01 1.13672e-06 Step Time Lambda 490 490.00000 0.00000 Step Time Lambda 491 491.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.38981e+03 2.34544e+03 1.33230e+01 3.42990e+01 -1.04804e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.01660e+03 -1.01038e+05 -1.24804e+01 1.22450e-06 DD step 491 load imb.: force 38.2% Step Time Lambda 492 492.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.38738e+03 2.34824e+03 1.48997e+01 3.43666e+01 -1.04812e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.01860e+03 -1.01045e+05 -1.24638e+01 1.24543e-06 DD step 492 load imb.: force 38.4% Step Time Lambda 493 493.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.38400e+03 2.34673e+03 1.54891e+01 3.42487e+01 -1.04823e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.02005e+03 -1.01063e+05 -1.24517e+01 1.26192e-06 DD step 493 load imb.: force 38.2% Step Time Lambda 494 494.00000 0.00000 DD step 493 load imb.: force 38.3% Step Time Lambda 495 495.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.38224e+03 2.34344e+03 9.23567e+00 3.43054e+01 -1.04830e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.02117e+03 -1.01082e+05 -1.24424e+01 1.16629e-06 DD step 495 load imb.: force 37.9% Step Time Lambda 496 496.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.37663e+03 2.34874e+03 1.91940e+01 3.40701e+01 -1.04848e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.02441e+03 -1.01094e+05 -1.24164e+01 1.37155e-06 DD step 496 load imb.: force 37.9% Step Time Lambda 497 497.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.37484e+03 2.34503e+03 1.12548e+01 3.42039e+01 -1.04855e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.02570e+03 -1.01115e+05 -1.24394e+01 1.21732e-06 DD step 497 load imb.: force 38.3% Step Time Lambda 498 498.00000 0.00000 DD step 497 load imb.: force 38.9% Step Time Lambda 499 499.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.37230e+03 2.34307e+03 1.01365e+01 3.41352e+01 -1.04864e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.02685e+03 -1.01131e+05 -1.24302e+01 1.14726e-06 DD step 499 load imb.: force 38.7% Step Time Lambda 500 500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.36803e+03 2.34646e+03 1.33581e+01 3.40689e+01 -1.04878e+05 Coulomb (SR) Potential Pressure (bar) Constr. rmsd -1.02989e+03 -1.01146e+05 -1.24064e+01 1.42200e-06 Energy minimization reached the maximum number of steps before the forces reached the requested precision Fmax < 10. Steepest Descents did not converge to Fmax < 10 in 501 steps. Potential Energy = -1.0114647e+05 Maximum force = 6.2273810e+02 on atom 22 Norm of force = 1.6751728e+01 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] 7945.812286 7945.812 25.6 NB Elec. [V&F] 13022.429304 13022.429 41.9 NB VdW & Elec. [V&F] 92.453981 92.454 0.3 NS-Pairs 423.584295 8895.270 28.6 Reset In Box 2.341173 7.024 0.0 CG-CoM 6.319974 18.960 0.1 Bonds 0.667833 39.402 0.1 Angles 1.964421 330.023 1.1 Propers 0.007014 1.606 0.0 Impropers 0.025050 5.210 0.0 Virial 5.315109 95.672 0.3 Lincs 6.048876 362.933 1.2 Lincs-Mat 41.959800 167.839 0.5 Constraint-Vir 3.024438 72.587 0.2 Virtual Site 3 0.023046 0.853 0.0 Virtual Site 3out 0.046092 4.010 0.0 ----------------------------------------------------------------------------- Total 31062.084 100.0 ----------------------------------------------------------------------------- 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 5263.1 av. #atoms communicated per step for vsites: 2 x 0.0 av. #atoms communicated per step for LINCS: 2 x 14.8 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. 4 1 605 0.450 8.939 6.2 DD comm. load 4 1 11 0.001 0.018 0.0 Neighbor search 4 1 501 1.366 27.134 18.7 Comm. coord. 4 1 501 0.062 1.226 0.8 Force 4 1 501 0.629 12.489 8.6 Wait + Comm. F 4 1 501 0.644 12.797 8.8 Vsite spread 4 1 501 0.001 0.024 0.0 Constraints 4 1 1001 0.093 1.854 1.3 Comm. energies 4 1 501 0.334 6.627 4.6 Rest 4 3.734 74.162 51.1 ----------------------------------------------------------------------------- Total 4 7.313 145.269 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 25.660 7.313 350.9 (steps/hour) Performance: 246617.3 Finished mdrun on node 0 Thu Jan 22 14:30:52 2015